Summary

IMPPAT Phytochemical identifier: IMPHY011149

Phytochemical name: Stachysic acid

Synonymous chemical names:
stachysic acid

External chemical identifiers:
CID:102239798, ZINC:ZINC000238744268

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1C[C@@]23CC(=C)[C@@H](C2)CC[C@H]3[C@]2([C@H]1[C@](C)(CCC2)C(=O)O)C

InChI:
InChI=1S/C22H32O4/c1-13-10-22-11-15(13)6-7-17(22)20(3)8-5-9-21(4,19(24)25)18(20)16(12-22)26-14(2)23/h15-18H,1,5-12H2,2-4H3,(H,24,25)/t15-,16-,17+,18+,20+,21+,22-/m1/s1

InChIKey:
XDEDGBSGSOJBIY-ZVLKMEQASA-N

DeepSMILES:
CC=O)O[C@@H]C[C@@]CC=C)[C@@H]C5)CC[C@H]7[C@][C@H]%11[C@]C)CCC6)))C=O)O))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CCC4CCCCC4C2CCC1C3

Scaffold Graph/Node level:
CC1CC23CCC4CCCCC4C2CCC1C3

Scaffold Graph level:
CC1CC23CCC4CCCCC4C2CCC1C3

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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: Kaurane and Phyllocladane diterpenoids

NP-Likeness score: 3.07

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Chemical structure download