Summary

IMPPAT Phytochemical identifier: IMPHY005524

Phytochemical name: Carpesterol

Synonymous chemical names:
(22r),22-hydroxy-6-oxo-4α-methyl-5α-stigmast-7-en-3β-yl benzoate (carpesterol), carpesterol

External chemical identifiers:
CID:21155918, ChEMBL:CHEMBL447731, ZINC:ZINC000038143613

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Chemical structure information

SMILES:
CC[C@@H](C(C)C)C[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC(=O)[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)OC(=O)c1ccccc1)C)O

InChI:
InChI=1S/C37H54O4/c1-8-25(22(2)3)20-31(38)23(4)28-14-15-29-27-21-32(39)34-24(5)33(41-35(40)26-12-10-9-11-13-26)17-19-37(34,7)30(27)16-18-36(28,29)6/h9-13,21-25,28-31,33-34,38H,8,14-20H2,1-7H3/t23-,24+,25+,28+,29-,30-,31+,33-,34+,36+,37+/m0/s1

InChIKey:
PQWWCRLPWBAFIP-PRQOAQHDSA-N

DeepSMILES:
CC[C@@H]CC)C))C[C@H][C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC=O)[C@@H][C@]6C)CC[C@@H][C@H]6C))OC=O)cccccc6))))))))))))))))))))))))C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCC2C(C1)C(=O)C=C1C3CCCC3CCC12)c1ccccc1

Scaffold Graph/Node level:
OC1CC2C3CCCC3CCC2C2CCC(OC(O)C3CCCCC3)CC12

Scaffold Graph level:
CC(CC1CCC2C(C1)C(C)CC1C3CCCC3CCC21)C1CCCCC1

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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: Stigmastanes and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ecdysteroids

NP-Likeness score: 2.179

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Chemical structure download