Summary

IMPPAT Phytochemical identifier: IMPHY009548

Phytochemical name: Salacia quinonemethide

Synonymous chemical names:
salacia quinonemethide

External chemical identifiers:
CID:101967098, ZINC:ZINC000238768038

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Chemical structure information

SMILES:
COC(=O)[C@@]1(C)C[C@@H]2[C@@](CC1=O)(C)CC[C@]1([C@@]2(C)C(=c2c1ccc1c2=CC(=O)C(=C1C)O)C)C

InChI:
InChI=1S/C29H34O5/c1-15-17-8-9-19-23(18(17)12-20(30)24(15)32)16(2)29(6)21-13-27(4,25(33)34-7)22(31)14-26(21,3)10-11-28(19,29)5/h8-9,12,21,32H,10-11,13-14H2,1-7H3/t21-,26+,27+,28-,29+/m1/s1

InChIKey:
WQWVVEFJOYBRTQ-DDOYSYFBSA-N

DeepSMILES:
COC=O)[C@@]C)C[C@@H][C@@]CC6=O)))C)CC[C@][C@@]6C)C=cc5cccc6=CC=O)C=C6C))O))))))))))C)))C

Functional groups:
CC(=O)C(O)=C(c)C, CC(C)=O, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=Cc2ccc3c(c2=C1)=CC1C3CCC2CC(=O)CCC21

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CC2C4CC(O)CCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CC2C4CC(C)CCC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 1.991

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Chemical structure download