기본 정보
- CAS
410095-66-8- 표준 SMILES
COc1c(O)cc2c(=O)c3c(O)cc(O)c(CC=C(C)C)c3oc2c1CC=C(C)C- InChIKey
CJBZJZGULKATPY-UHFFFAOYSA-N- 분자식
- C24H26O6
- 평균 분자량
- 410.5 g/mol
- 단동위원소 질량
- 410.17293854
개요
Cratoxyarborenone E is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 7, isoprenyl groups at positions 4 and 5 and a methoxy group at position 6. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, an aromatic ether and a member of xanthones.
이름 및 식별자
- 우선 이름
- Cratoxyarborenone E
- IUPAC
- 1,3,7-trihydroxy-6-methoxy-4,5-bis(3-methylbut-2-enyl)xanthen-9-one
이름 및 동의어
Cratoxyarborenone E1,3,7-trihydroxy-6-methoxy-4,5-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one1,3,7-Trihydroxy-6-methoxy-4,5-diisoprenylxanthoneCHEBI:65675DTXSID109042271,3,7-trihydroxy-6-methoxy-4,5-bis(3-methylbut-2-enyl)xanthen-9-one410095-66-81,3,7-Trihydroxy-6-methoxy-4,5-bis-(3-methyl-but-2-enyl)-xanthen-9-one9H-xanthen-9-one, 1,3,7-trihydroxy-6-methoxy-4,5-bis(3-methyl-2-butenyl)-RefChem:128415DTXCID701333376InChI=1/C24H26O6/c1-12(2)6-8-14-17(25)11-18(26)20-21(28)16-10-19(27)23(29-5)15(9-7-13(3)4)22(16)30-24(14)20/h6-7,10-11,25-27H,8-9H2,1-5H
이름 더 보기
CHEMBL462716SCHEMBL16352041SCHEMBL34461938NS00097153Q27134158
데이터베이스 식별자
- CAS
410095-66-8- PubChem CID
- 5323543
- DTXSID
DTXSID10904227- ChEMBL
CHEMBL462716
물성
구조 계산 물성
- XLogP
- 6.3
- 극성 표면적
- 96.2 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 677
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