Summary

IMPPAT Phytochemical identifier: IMPHY005793

Phytochemical name: 6-Hydroxysandoricin

Synonymous chemical names:
6-hydroxysandoricin

External chemical identifiers:
CID:196858

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Chemical structure information

SMILES:
COC(=O)C(C1C2(C)C(CC(C1(C)C)OC(=O)C)OC13C(=C)C2CC(C3(C)C(OC(=O)C1O)c1ccoc1)OC(=O)C)O

InChI:
InChI=1S/C31H40O12/c1-14-18-11-21(41-16(3)33)30(7)25(17-9-10-39-13-17)42-27(37)24(35)31(14,30)43-20-12-19(40-15(2)32)28(4,5)23(29(18,20)6)22(34)26(36)38-8/h9-10,13,18-25,34-35H,1,11-12H2,2-8H3

InChIKey:
NKHYHRMLCJNKHW-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCCC)CCCC6C)C))OC=O)C)))))OCC=C)C6CCC6C)COC=O)C%10O))))cccoc5)))))))OC=O)C))))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C2CCC3C(c4ccoc4)OC(=O)CC13OC1CCCCC12

Scaffold Graph/Node level:
CC1C2CCC3C(C4CCOC4)OC(O)CC13OC1CCCCC12

Scaffold Graph level:
CC1CC(C2CCCC2)C2CCC3C4CCCCC4CC2(C1)C3C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tetracarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 2.5

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Chemical structure download