Summary

IMPPAT Phytochemical identifier: IMPHY002181

Phytochemical name: Cheilanthone B

Synonymous chemical names:
cheilanthone b

External chemical identifiers:
CID:101297732

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Chemical structure information

SMILES:
CC(CC[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)O)C

InChI:
InChI=1S/C27H46O5/c1-15(2)6-7-21(28)16(3)17-9-11-27(32)19-12-22(29)20-13-23(30)24(31)14-25(20,4)18(19)8-10-26(17,27)5/h15-21,23-24,28,30-32H,6-14H2,1-5H3/t16-,17+,18-,19+,20-,21+,23+,24-,25+,26+,27+/m0/s1

InChIKey:
ZQJLJTBAWSHGIA-XHCKOWILSA-N

DeepSMILES:
CCCC[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))O))))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: 3.111

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Chemical structure download