Summary

IMPPAT Phytochemical identifier: IMPHY002180

Phytochemical name: Cheilanthone A

Synonymous chemical names:
cheilanthone a

External chemical identifiers:
CID:101297731, ZINC:ZINC000070451105

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Chemical structure information

SMILES:
O[C@@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)C)CCC(O)(C)C

InChI:
InChI=1S/C27H46O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h15-20,22-23,28,30-33H,6-14H2,1-5H3/t15-,16+,17-,18+,19-,20+,22+,23-,25+,26+,27+/m0/s1

InChIKey:
MSFNGOWODGGQNW-YZENLCTGSA-N

DeepSMILES:
O[C@@H][C@H][C@H]CC[C@@][C@]5C)CC[C@H][C@H]6CC=O)[C@H][C@]6C)C[C@H]O)[C@@H]C6)O)))))))))))))O)))))C))CCCO)C)C

Functional groups:
CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3CCCC3CCC2C2CCCCC12

Scaffold Graph/Node level:
OC1CC2C3CCCC3CCC2C2CCCCC12

Scaffold Graph level:
CC1CC2C3CCCC3CCC2C2CCCCC12

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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: Bile acids, alcohols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids, Ecdysteroids

NP-Likeness score: 3.199

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Chemical structure download