Sergiolide

HCID 5201CAS 82290-17-3

基本情報

標準SMILES: COC(=O)C12OCC34C(CC5C(C)C6=CC(=O)OC6=CC5(C)C3C(O)C1O)OC(=O)C(OC(C)=O)C24
InChIKey: ZZKFDOQILIXHHH-UHFFFAOYSA-N
分子式: C25H28O11
平均分子量: 504.5 g/mol
単同位体質量: 504.16316172

概要

Sergiolide is a quassinoid phytochemical isolated from Cedronia granatensis and other plant species with potential antineoplastic activity. (NCI04)

名称と識別子

優先名称: Sergiolide
IUPAC: methyl 10-acetyloxy-3,4-dihydroxy-1,16-dimethyl-11,19-dioxo-6,12,20-trioxahexacyclo[13.7.0.02,8.05,9.08,13.017,21]docosa-17,21-diene-5-carboxylate

名称と別名

SergiolideNSC344025CHEMBL1975433DTXSID201002592NSC-344025FS1657743,10H-furo[3,4-c]furo[2',3':6,7]naphtho[2,3-b] pyran-3(3aH)-carboxylic acid, 4-(acetyloxy)-4,5,6a,7,7a,8, 12a,13-octahydro-14,15-dihydroxy-8,12a-dimethyl-5,10-dioxo-, methyl ester, (3S,3aS,4R,6aR,7aS,8S,12aS,13R,13aR,14R,15S)-Methyl 10-acetyloxy-3,4-dihydroxy-1,16-dimethyl-11,19-dioxo-6,12,20-trioxahexacyclo[13.7.0.02,8.05,9.08,13.017,21]docosa-17,21-diene-5-carboxylateMethyl 4-(acetyloxy)-1,2-dihydroxy-8,12a-dimethyl-5,10-dioxo-1,4,5,6a,7,7a,8,10,12a,12b-decahydro-2H-3,12c-(epoxymethano)furo[2',3':6,7]phenanthro[10,1-bc]pyran-3(3aH)-carboxylate

データベース識別子

CAS: 82290-17-3
PubChem CID: 5201
DTXSID: DTXSID201002592
ChEMBL: CHEMBL1975433

物性

構造計算による物性

XLogP: 0.5
極性表面積: 155 Å²
水素結合供与体数: 2
水素結合受容体数: 11
回転可能結合数: 4
重原子数: 36
形式電荷: 0
複雑度: 1,160