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HCID 98608作成日：2026年11月4日

4-メトキシ-9-[(3-メチル-2-ブテニル)オキシ]-7H-フロ[3,2-g][1]ベンゾピラン-7-オン

フェロプテリン · 4-メトキシ-9-[(3-メチル-2-ブテニル)オキシ]-7H-フロ[3,2-g][1]ベンゾピラン-7-オン · 4-メトキシ-9-(3-メチル-2-ブテニルオキシ)-7H-フロ[3,2-g][1]ベンゾピラン-7-オン · 4-メトキシ-9-[(3-メチルブタ-2-エン-1-イル)オキシ]-7H-フロ[3,2-g]クロメン-7-オン · phelloptorin · NSC 152469 · PHELLOPTERIN(P) · Phellopterin-RM

https://huagongshe.com/ja/chemical/98608

4-メトキシ-9-[(3-メチル-2-ブテニル)オキシ]-7H-フロ[3,2-g][1]ベンゾピラン-7-オンの分子構造式

識別子と物理属性

CAS No.	2543-94-4
分子式	C17H16O5
平均分子量	300.3 g/mol
単同位体質量	300.09977361 g/mol
SMILES	COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12
InChIKey	BMLZFLQMBMYVHG-UHFFFAOYSA-N
PubChem CID	98608
ChEMBL	CHEMBL452751
ChEBI	CHEBI:80887
EC No.	110-046-4
DTXSID	DTXSID30180086
現地名	4-メトキシ-9-[(3-メチル-2-ブテニル)オキシ]-7H-フロ[3,2-g][1]ベンゾピラン-7-オン

化学・物理的性質

XLogP	3.8
極性表面積	57.9
水素結合供与体数	0
水素結合受容体数	5
回転可能結合数	4
重原子数	22
形式電荷	0
複雑度	479
SpringerMaterials Properties	Chemical shift
LogP（分配係数）	3.86
融点	102-103℃
沸点	480.4±45.0 °C(Predicted)
密度	1.243
貯蔵条件	Store at -20°C
溶解度	Soluble in acetonitrile and chloroform
外観・状態	powder
色	Light yellow
主な用途	食品および飲料
InChI	1S/C17H16O5/c1-10(2)6-8-21-17-15-12(7-9-20-15)14(19-3)11-4-5-13(18)22-16(11)17/h4-7,9H,8H2,1-3H3
InChIKey	BMLZFLQMBMYVHG-UHFFFAOYSA-N
SMILES	[o]1c2c(c(c3c([o]cc3)c2OCC=C(C)C)OC)cc[c]1=O
LogP（分配係数）	2.867 (est)

安全性と法規制

GHS 分類	WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard Classes and Categories	Acute Tox. 4 (100%)
健康影響	The furocoumarin 8-methoxypsoralen is carcinogenic to humans, and possibly 5-methoxypsoralen as well (L135). There is some evidence from mouse studies that other furocoumarins are carcinogenic when combined with exposure to UVA radiation (A15105). The SKLM regards the additional risk of skin cancer arising from the consumption of typical quantities of furocoumarin-containing foods, which remain significantly below the range of phototoxic doses, as insignificant. However, the consumption of phototoxic quantities cannot be ruled out for certain foods, particularly celery and parsnips, that may lead to significant increases in furocoumarin concentrations, depending on the storage, processing and production conditions. (L2157) Furocoumarin photochemotherapy is known to induce a number of side-effects including erythema, edema, hyperpigmentation, and premature aging of skin. All photobiological effects of furocoumarins result from their photochemical reactions. Because many dietary or water soluble furocoumarins are strong inhibitors of cytochrome P450s, they will also cause adverse drug reactions when taken with other drugs. It activates adrenaline-induced lipolysis and activate ACTH-induced lipolysis. (L579)
毒性の概要	The mechanism of action many furocoumarins is based on their ability to form photoadducts with DNA and other cellular components such as RNA, proteins, and several proteins found in the membrane such as phospholipases A2 and C, Ca-dependent and cAMPdependent protein-kinase and epidermal growth factor. Furocoumarins intercalate between base pairs of DNA and after ultraviolet-A irradiation, giving cycloadducts. Phellopterinis also an inhibitor of insect cytochromes P 450. It strongly inhibits the binding of [3H]diazepam to central nervous system benzodiazepine receptors in vitro. (L579)
Carcinogen Classification	Not listed by IARC. IARC has assessed other furocoumarins, classifying 8-methoxypsoralen as carcinogenic to humans (Group 1), 5-methoxypsoralen as possibly carcinogenic to humans (Group 2A), and certain other furocoumarins as not being classifiable as to their carcinogenicity to humans (Group 3). (L135)
水環境危害等級（WGK）

4-メトキシ-9-[(3-メチル-2-ブテニル)オキシ]-7H-フロ[3,2-g][1]ベンゾピラン-7-オン

識別子と物理属性

CAS No.

2543-94-4

分子式

C17H16O5

平均分子量

300.3 g/mol

単同位体質量

300.09977361 g/mol

SMILES

COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12

InChIKey

BMLZFLQMBMYVHG-UHFFFAOYSA-N

PubChem CID

98608

ChEMBL

CHEMBL452751

ChEBI

CHEBI:80887

EC No.

110-046-4

DTXSID

DTXSID30180086

現地名

4-メトキシ-9-[(3-メチル-2-ブテニル)オキシ]-7H-フロ[3,2-g][1]ベンゾピラン-7-オン

化学・物理的性質

XLogP

3.8

極性表面積

57.9

水素結合供与体数

水素結合受容体数

回転可能結合数

重原子数

形式電荷

複雑度

479

SpringerMaterials Properties

Chemical shift

LogP（分配係数）

3.86

融点

102-103℃

沸点

480.4±45.0 °C(Predicted)

密度

1.243

貯蔵条件

Store at -20°C

溶解度

Soluble in acetonitrile and chloroform

外観・状態

powder

色

Light yellow

主な用途

食品および飲料

InChI

1S/C17H16O5/c1-10(2)6-8-21-17-15-12(7-9-20-15)14(19-3)11-4-5-13(18)22-16(11)17/h4-7,9H,8H2,1-3H3

InChIKey

BMLZFLQMBMYVHG-UHFFFAOYSA-N

SMILES

[o]1c2c(c(c3c([o]cc3)c2OCC=C(C)C)OC)cc[c]1=O

LogP（分配係数）

2.867 (est)

安全性と法規制

GHS 分類

WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard Classes and Categories

Acute Tox. 4 (100%)

健康影響

The furocoumarin 8-methoxypsoralen is carcinogenic to humans, and possibly 5-methoxypsoralen as well (L135). There is some evidence from mouse studies that other furocoumarins are carcinogenic when combined with exposure to UVA radiation (A15105). The SKLM regards the additional risk of skin cancer arising from the consumption of typical quantities of furocoumarin-containing foods, which remain significantly below the range of phototoxic doses, as insignificant. However, the consumption of phototoxic quantities cannot be ruled out for certain foods, particularly celery and parsnips, that may lead to significant increases in furocoumarin concentrations, depending on the storage, processing and production conditions. (L2157) Furocoumarin photochemotherapy is known to induce a number of side-effects including erythema, edema, hyperpigmentation, and premature aging of skin. All photobiological effects of furocoumarins result from their photochemical reactions. Because many dietary or water soluble furocoumarins are strong inhibitors of cytochrome P450s, they will also cause adverse drug reactions when taken with other drugs. It activates adrenaline-induced lipolysis and activate ACTH-induced lipolysis. (L579)

毒性の概要

The mechanism of action many furocoumarins is based on their ability to form photoadducts with DNA and other cellular components such as RNA, proteins, and several proteins found in the membrane such as phospholipases A2 and C, Ca-dependent and cAMPdependent protein-kinase and epidermal growth factor. Furocoumarins intercalate between base pairs of DNA and after ultraviolet-A irradiation, giving cycloadducts. Phellopterinis also an inhibitor of insect cytochromes P 450. It strongly inhibits the binding of [3H]diazepam to central nervous system benzodiazepine receptors in vitro. (L579)

Carcinogen Classification

Not listed by IARC. IARC has assessed other furocoumarins, classifying 8-methoxypsoralen as carcinogenic to humans (Group 1), 5-methoxypsoralen as possibly carcinogenic to humans (Group 2A), and certain other furocoumarins as not being classifiable as to their carcinogenicity to humans (Group 3). (L135)

水環境危害等級（WGK）