Summary

IMPPAT Phytochemical identifier: IMPHY001509

Phytochemical name: 6-Oxocampestanol

Synonymous chemical names:
6-oxocampestanol

External chemical identifiers:
CID:16061347, ChEBI:20747, ZINC:ZINC000030729754, SureChEMBL:SCHEMBL1517834

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C)C

InChI:
InChI=1S/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-25,29H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,27-,28-/m1/s1

InChIKey:
NBJZGNFIZZWBOJ-JSHJXQBASA-N

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

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids, Ergostane steroids

NP-Likeness score: 2.529

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Chemical structure download