홈MCP워크벤치Skills
홈워크벤치알림마이페이지
Huagongshe 오픈 프로젝트:[email protected]AI 접속: llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.7.8
  1. 홈
  2. /화합물

6',7'-디히드록시베르가모틴

6',7'-Dihydroxybergamottin

HCID 6440498
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
145414-76-2
표준 SMILES
C/C(=C\COc1c2ccoc2cc2oc(=O)ccc12)CCC(O)C(C)(C)O
InChIKey
IXZUPBUEKFXTSD-MDWZMJQESA-N
분자식
C21H24O6
평균 분자량
372.4 g/mol
단동위원소 질량
372.15728848

개요

6',7'-Dihydroxybergamottin is a member of psoralens.

이름 및 식별자

우선 이름
6',7'-Dihydroxybergamottin
IUPAC
4-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one
현지명
6',7'-디히드록시베르가모틴
영어명
6',7'-Dihydroxybergamottin
분자식
C21H24O6
분자량
372.41

이름 및 동의어

145414-76-26',7'-dihydroxybergamottin6,7-dihydroxybergamottin6,7-DHBDTXSID0010454014-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-oneRefChem:9136244-((E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy)furo(3,2-g)chromen-7-oneDTXCID0015273365-(((2E)-6-hydroxy-3,7,7-trimethyloct-2-en-1-yl)oxy)-2H,8H-pyrano(3,2-g)chromen-2-one6',7'-dihydroxy Bergamottin71339-34-9
이름 더 보기
6',7'-디히드록시베르가모틴6,7-dihydroxybergaMottin(DHB)
6,7-Dihydroxy bergamottin4-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one7H-Furo[3,2-g][1]benzopyran-7-one, 4-[[(2E)-6,7-dihydroxy-3,7-dimethyl-2-octen-1-yl]oxy]-(E)-4-((6,7-Dihydroxy-3,7-dimethyloct-2-en-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(6,7-dihydroxy-3,7-dimethyl-2-octen-1-yl)oxy]-4-[[(2E)-6,7-Dihydroxy-3,7-dimethyl-2-octen-1-yl]oxy]-7H-furo[3,2-g][1]benzopyran-7-oneCHEMBL513494SCHEMBL30173389

데이터베이스 식별자

CAS
145414-76-2、71339-34-9
PubChem CID
6440498
DTXSID
DTXSID001045401
ChEMBL
CHEMBL513494
ChEBI
CHEBI:175789
Nikkaji
J687.532G、J784.174D

물성

구조 계산 물성

XLogP
3.4
극성 표면적
89.1 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
6
회전 가능 결합 수
7
무거운 원자 수
27
형식 전하
0
복잡도
595

물리화학적 성질

녹는점
112 · 112-113 °C
끓는 점
578.2 · 578.2±50.0 °C(Predicted)
밀도
1.26 · 1.260
저장 조건
2 · 2-8°C
용해도
에탄올: 가용성
산도 계수 (pKa)
14.65 · 14.65±0.29(Predicted)
물리적 상태
고체
색상
흰색에서 황백색까지
InChI
1S/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14-5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3/b13-8+
InChIKey
IXZUPBUEKFXTSD-MDWZMJQESA-N
SMILES
C\C(CCC(O)C(C)(C)O)=C/COc1c2C=CC(=O)Oc2cc3occc13

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

독성 정보

Health Effects · 1건

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.

Toxicity Summary · 1건

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 (L579). 6,7-Dihydroxybergamottin also acts as a CYP3A4 inhibitor (A3109).

Carcinogen Classification · 1건

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)

안전 데이터

wgk
3
스토리지 클래스
11 - Combustible Solids

화학 및 산업

약리 정보

MeSH Pharmacological ClassificationDrugs and compounds which inhibit or antagonize the biosynthesis or actions of CYTOCHROME P-450 ENZYMES.
응용 분야 · 2건

개요6,7-dihydroxy Bergamottin (6,7-DHB) is a potent inhibitor of CYP3A4 (IC50 = 25 μM). It appears to be the primary compound in grapefruit juice that is responsible for inhibition of testosterone 6β-hydrolase activity. Ingestion of grapefruit juice during treatment regimes with drugs normally metabolized by cytochrome P450 enzymes of the CYP3A subfamily results in a substantial increase in plasma concentration of these agents. However, giving a patient grapefruit juice or just 6,7-DHB could be advantageous in cases where a drug is metabolized too quickly by CYP3A4.

용도A minor metabolite of Bergamottin. Metabolization of Bergamottin by cytochromes P 450 2B6 and 3A5.

공급사31 곳

艾吉析科技(上海)有限公司17717235263 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
武汉科美沃化工有限公司+86-2785736489 +8618171418573 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
上海微佳禾生物科技有限公司17502176150; 17502176150 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
湖北成海化工有限公司027-59220433 18327245847 · [email protected]
杭州东帆化学有限公司86-0571-85151182
武汉科美沃化工有限公司027-85736489 · [email protected]
武汉恒和达生物医药有限公司027-84888681 18086046872 · [email protected]
Chongqing jooe co., ltd+86-15223382610 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
安耐吉化学&3A(安徽泽升科技股份有限公司)400-0056266 · [email protected]
Wuhan Nutra Biotechnology Co.,Ltd[email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
上海哲研生物科技有限公司18017610038 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
湖北摆渡化学有限公司027-59106051 13627137652 · [email protected]
湖北信康医药化工有限公司027-027-59308705 18871579363 · [email protected]
上海贝万塔生物科技有限公司021-67187366 19901745723 · [email protected]
ChemeGen 中国18818260767 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
上海禾午生物科技有限公司021-57886085 17317861055 · [email protected]
淄博航宇生物科技发展有限公司+86-0533-2185556 +86-15965530500 · [email protected]

관련 반응

0건
반응 기록 만들기

현재 필터 조건에 해당하는 반응 기록이 없습니다.

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트