Summary

IMPPAT Phytochemical identifier: IMPHY014595

Phytochemical name: 7beta-Hydroxysandaracopimaric acid

Synonymous chemical names:
7β-hydroxysandaracopimaric acid

External chemical identifiers:
CID:101682237, ZINC:ZINC000238771455

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Chemical structure information

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

InChI:
InChI=1S/C20H30O3/c1-5-18(2)10-7-14-13(12-18)15(21)11-16-19(14,3)8-6-9-20(16,4)17(22)23/h5,12,14-16,21H,1,6-11H2,2-4H3,(H,22,23)/t14-,15-,16+,18-,19+,20+/m0/s1

InChIKey:
PLKOJNUQWAKPNC-LOBZHTCKSA-N

DeepSMILES:
C=C[C@@]C)CC[C@H]C=C6)[C@@H]O)C[C@@H][C@]6C)CCC[C@@]6C)C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCC3CCCCC3C2CCC1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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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: Diterpenoids

NP Classifier Class: Pimarane and Isopimarane diterpenoids

NP-Likeness score: 3.448

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Chemical structure download