Summary

IMPPAT Phytochemical identifier: IMPHY006605

Phytochemical name: Capitasterone

Synonymous chemical names:
capitasterone

External chemical identifiers:
CID:70697320, ChEMBL:CHEMBL2087161

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Chemical structure information

SMILES:
CCC1C[C@@H](OC(=O)C1C)[C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C

InChI:
InChI=1S/C29H44O7/c1-6-16-11-24(36-25(33)15(16)2)28(5,34)23-8-10-29(35)18-12-20(30)19-13-21(31)22(32)14-26(19,3)17(18)7-9-27(23,29)4/h12,15-17,19,21-24,31-32,34-35H,6-11,13-14H2,1-5H3/t15?,16?,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1

InChIKey:
GGAHWMQNGYKGTF-KPFQKXPQSA-N

DeepSMILES:
CCCC[C@@H]OC=O)C6C))))[C@@][C@H]CC[C@@][C@]5C)CC[C@H]C6=CC=O)[C@H][C@]6C)C[C@H]O)[C@@H]C6)O)))))))))))))O)))))O)C

Functional groups:
CC(=O)OC, CC(C)=CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC(CC2CCC3C4=CC(=O)C5CCCCC5C4CCC23)O1

Scaffold Graph/Node level:
OC1CCCC(CC2CCC3C2CCC2C4CCCCC4C(O)CC32)O1

Scaffold Graph level:
CC1CCCC(CC2CCC3C2CCC2C4CCCCC4C(C)CC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ecdysteroids, Ergostane steroids

NP-Likeness score: 3.538

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Chemical structure download