Summary

IMPPAT Phytochemical identifier: IMPHY003079

Phytochemical name: Goreishic acid I

Synonymous chemical names:
goreishic acid i

External chemical identifiers:
CID:3081756, ZINC:ZINC000033902705

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Chemical structure information

SMILES:
O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1(C2=C(C)[C@H](C)CC1)C(=O)O)C

InChI:
InChI=1S/C30H46O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17,20-22,24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,20-,21+,22-,24+,27+,28-,29-,30+/m1/s1

InChIKey:
HHTRBFQBAMTIOP-SWPOCXOTSA-N

DeepSMILES:
O[C@@H]C[C@@]C)[C@H]C[C@H]6O))C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@]C6=CC)[C@H]C)CC6)))))C=O)O))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3=CCC4C5CCCCC5CCC4C3CCC2CCC1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Ursane and Taraxastane triterpenoids

NP-Likeness score: 2.958

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Chemical structure download