Summary

IMPPAT Phytochemical identifier: IMPHY010090

Phytochemical name: Cycloart-23-en-3beta,25-diol

Synonymous chemical names:
cycloart-23-en-3,3,25-diol, cycloart-23-en-3beta,25-diol, cycloart-23-en-3β,25-diol, cycloart-23-en-3β-25-diol, cycloart-23-ene-3beta,25-diol, cycloart-23-ene-3beta-25-diol

External chemical identifiers:
CID:12082141, ZINC:ZINC000255221729

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Chemical structure information

SMILES:
C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C/C=C/C(O)(C)C

InChI:
InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8,14,20-24,31-32H,9-13,15-19H2,1-7H3/b14-8+/t20-,21-,22+,23-,24+,27-,28+,29-,30+/m1/s1

InChIKey:
JSPGKOBNHWTKNT-CEQUPMLCSA-N

DeepSMILES:
C[C@@H][C@H]CC[C@@][C@]5C)CC[C@][C@@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C/C=C/CO)C)C

Functional groups:
C/C=C/C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

Scaffold Graph/Node level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

Scaffold Graph level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

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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: Cycloartanols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids

NP-Likeness score: 3.396

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Chemical structure download