Summary

IMPPAT Phytochemical identifier: IMPHY013036

Phytochemical name: (1R,4R,5R,7R,9R,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

Synonymous chemical names:
atractyligenin

External chemical identifiers:
CID:11045436, SureChEMBL:SCHEMBL3226198

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Chemical structure information

SMILES:
O[C@@H]1C[C@@H](C(=O)O)[C@@H]2[C@](C1)(C)[C@@H]1CC[C@@H]3C[C@@]1(CC2)[C@@H](O)C3=C

InChI:
InChI=1S/C19H28O4/c1-10-11-3-4-15-18(2)9-12(20)7-13(17(22)23)14(18)5-6-19(15,8-11)16(10)21/h11-16,20-21H,1,3-9H2,2H3,(H,22,23)/t11-,12-,13-,14-,15+,16+,18-,19-/m1/s1

InChIKey:
YRHWUYVCCPXYMB-JIMOHSCASA-N

DeepSMILES:
O[C@@H]C[C@@H]C=O)O))[C@@H][C@]C6)C)[C@@H]CC[C@@H]C[C@@]6CC%10))[C@@H]O)C5=C

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

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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: Norkaurane diterpenoids

NP-Likeness score: 3.267

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Chemical structure download