Summary

IMPPAT Phytochemical identifier: IMPHY001536

Phytochemical name: Koetjapic acid

Synonymous chemical names:
koetjapic acid

External chemical identifiers:
CID:15513441, ChEMBL:CHEMBL495066, ZINC:ZINC000038910872

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Chemical structure information

SMILES:
OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1C[C@](C)(CC2)C(=O)O)C)C)C(=C)C

InChI:
InChI=1S/C30H46O4/c1-19(2)20-10-13-30(7)23(28(20,5)12-11-24(31)32)9-8-21-22-18-27(4,25(33)34)15-14-26(22,3)16-17-29(21,30)6/h8,20,22-23H,1,9-18H2,2-7H3,(H,31,32)(H,33,34)/t20-,22-,23+,26+,27-,28-,29+,30+/m0/s1

InChIKey:
ASOUKQDZWGOCBR-ICSARBIRSA-N

DeepSMILES:
OC=O)CC[C@@]C)[C@@H]CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6C[C@]C)CC6))C=O)O)))))C)))))))))C))))C=C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCCC3CCC21

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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: Lanostane, Tirucallane and Euphane triterpenoids, Oleanane triterpenoids

NP-Likeness score: 3.111

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Chemical structure download