Summary

IMPPAT Phytochemical identifier: IMPHY002528

Phytochemical name: Hyptadienic acid

Synonymous chemical names:
hyptadienic acid

External chemical identifiers:
CID:14605533, ChEMBL:CHEMBL1164447, ZINC:ZINC000033830275, MolPort-035-706-436

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Chemical structure information

SMILES:
OCC1=CC([C@H]2[C@@]1(C)[C@H]1CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@H]3[C@](C)(O)[C@H](C)CC1)C(=O)O)(C)C

InChI:
InChI=1S/C30H46O4/c1-18-10-13-30(24(32)33)15-14-26(4)20(23(30)29(18,7)34)8-9-22-27(26,5)12-11-21-25(2,3)16-19(17-31)28(21,22)6/h8,16,18,21-23,31,34H,9-15,17H2,1-7H3,(H,32,33)/t18-,21+,22+,23-,26-,27-,28+,29-,30+/m1/s1

InChIKey:
YFLYOZWZPSYMPX-DCLYBNOZSA-N

DeepSMILES:
OCC=CC[C@H][C@@]5C)[C@H]CC=C[C@@][C@@]6CC%10))C))C)CC[C@@][C@H]6[C@]C)O)[C@H]C)CC6)))))C=O)O))))))))))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C(C1)CCC1C3CCC4CCCCC4C3=CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

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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: Steroid acids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.232

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Chemical structure download