Summary

IMPPAT Phytochemical identifier: IMPHY007295

Phytochemical name: Pleuchiol

Synonymous chemical names:
pleuchiol

External chemical identifiers:
CID:90694767, ZINC:ZINC000153018141

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Chemical structure information

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

InChI:
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,15,17,19-21,23-27,30H,7-9,11-14,16,18H2,1-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1

InChIKey:
VRLUYJWAEHZDHW-FBZNIEFRSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C3CCCCC3=CCC2C2CCCC12

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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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: C24-propyl sterols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Stigmastane steroids

NP-Likeness score: 2.651

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Chemical structure download