Summary

IMPPAT Phytochemical identifier: IMPHY004154

Phytochemical name: Isomangiferolic acid

Synonymous chemical names:
isomangiferolic acid

External chemical identifiers:
CID:14034468, ChEMBL:CHEMBL558710, ZINC:ZINC000072938014, MolPort-039-338-258

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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)CC/C=C(/C(=O)O)C

InChI:
InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+/t19-,21-,22+,23+,24-,27-,28+,29-,30+/m1/s1

InChIKey:
CYHOTEDWAOHQLA-AKGXXHIGSA-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)))))CC/C=C/C=O)O))C

Functional groups:
C/C=C(C)C(=O)O, 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: 3.271

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Chemical structure download