Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용

HCID 98608생성일: 2026년 11월 3일

Phellopterin

phelloptorin · NSC 152469 · PHELLOPTERIN(P) · Phellopterin-RM · phellopterin USP/EP/BP · Phellopterin (Standard) · Phellopterin, 10 mM in DMSO · 4-Methoxy-9-prenyloxypsoralen

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

식별자 및 물리적 특성

CAS No.	2543-94-4
분자식	C17H16O5
평균 분자량	300.3 g/mol
단동위원소 질량	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

화학 및 물리적 성질

XLogP	3.8
극성 표면적	57.9
수소 결합 공여자 수	0
수소 결합 수용자 수	5
회전 가능 결합 수	4
무거운 원자 수	22
형식 전하	0
복잡도	479
SpringerMaterials Properties	Chemical shift
LogP(분배 계수)	3.86
녹는점	102-103℃
끓는 점	480.4±45.0 °C(Predicted)
밀도	1.243
저장 조건	Store at -20°C
용해도	Soluble in acetonitrile and chloroform
물리적 상태	가루
색상	연노랑
주요 응용	음식 및 음료
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(분배 계수)	2.867 (est)

안전 및 규제

GHS 분류	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%)
건강 영향	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)
독성 요약	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)
수질 위해 등급(WGK)

CAS No.

2543-94-4

분자식

C17H16O5

평균 분자량

300.3 g/mol

단동위원소 질량

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

화학 및 물리적 성질

XLogP

3.8

극성 표면적

57.9

수소 결합 공여자 수

수소 결합 수용자 수

회전 가능 결합 수

무거운 원자 수

형식 전하

복잡도

479

SpringerMaterials Properties

Chemical shift

LogP(분배 계수)

3.86

녹는점

102-103℃

끓는 점

480.4±45.0 °C(Predicted)

밀도

1.243

저장 조건

Store at -20°C

용해도

Soluble in acetonitrile and chloroform

물리적 상태

가루

색상

연노랑

주요 응용

음식 및 음료

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(분배 계수)

2.867 (est)

안전 및 규제

GHS 분류

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%)

건강 영향

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)

독성 요약

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)

수질 위해 등급(WGK)