Summary

IMPPAT Phytochemical identifier: IMPHY009398

Phytochemical name: Hautriwaic acid

Synonymous chemical names:
hautriwaic acid

External chemical identifiers:
CID:12310372, ZINC:ZINC000039205618, MolPort-039-338-295

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Chemical structure information

SMILES:
OC[C@]12CC[C@H]([C@]([C@H]2CCC=C1C(=O)O)(C)CCc1ccoc1)C

InChI:
InChI=1S/C20H28O4/c1-14-6-10-20(13-21)16(18(22)23)4-3-5-17(20)19(14,2)9-7-15-8-11-24-12-15/h4,8,11-12,14,17,21H,3,5-7,9-10,13H2,1-2H3,(H,22,23)/t14-,17-,19+,20-/m1/s1

InChIKey:
PHKSUFCCGLWIMC-SIKIZQCASA-N

DeepSMILES:
OC[C@@]CC[C@H][C@][C@H]6CCC=C%10C=O)O)))))))C)CCcccoc5))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCC(CCc3ccoc3)C2CC1

Scaffold Graph/Node level:
C1CCC2C(C1)CCCC2CCC1CCOC1

Scaffold Graph level:
C1CCC(CCC2CCCC3CCCCC32)C1

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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: Colensane and Clerodane diterpenoids

NP-Likeness score: 2.781

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Chemical structure download