Summary

IMPPAT Phytochemical identifier: IMPHY009412

Phytochemical name: Putranjivic acid

Synonymous chemical names:
putranjivic acid

External chemical identifiers:
CID:12314769, ZINC:ZINC000238768296

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Chemical structure information

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

InChI:
InChI=1S/C30H50O2/c1-9-26(4)13-12-22-28(6,21(26)10-11-24(31)32)17-19-30(8)23-20-25(2,3)14-15-27(23,5)16-18-29(22,30)7/h9,21-23H,1,10-20H2,2-8H3,(H,31,32)/t21-,22+,23-,26+,27-,28+,29-,30+/m1/s1

InChIKey:
RLBWCQXLSQFXJK-RKIYCPPPSA-N

DeepSMILES:
C=C[C@@]C)CC[C@H][C@@][C@@H]6CCC=O)O)))))C)CC[C@@][C@]6C)CC[C@@][C@H]6CCCC6))C)C))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C3CCCCC3CCC21

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: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Friedelane triterpenoids

NP-Likeness score: 2.515

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Chemical structure download