Summary

IMPPAT Phytochemical identifier: IMPHY000191

Phytochemical name: Santarubin C

Synonymous chemical names:
santarubin c

External chemical identifiers:
CID:102146090

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Chemical structure information

SMILES:
COc1cc2c(c3ccc(c(c3)O)O)c(Cc3ccc(c(c3OC)O)O)c3c(c2c(c1=O)OC)cc1c(o3)cc(c(c1)O)O

InChI:
InChI=1S/C33H26O11/c1-41-26-12-17-27(14-4-6-20(34)22(36)10-14)18(8-15-5-7-21(35)29(39)31(15)42-2)32-19(28(17)33(43-3)30(26)40)9-16-11-23(37)24(38)13-25(16)44-32/h4-7,9-13,34-39H,8H2,1-3H3

InChIKey:
WNQSVMHGZCBFLK-UHFFFAOYSA-N

DeepSMILES:
COcccccccccc6)O))O)))))cCcccccc6OC)))O))O))))))ccc6cc%10=O))OC))))ccco6)cccc6)O))O

Functional groups:
c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2c(-c3ccccc3)c(Cc3ccccc3)c3oc4ccccc4cc3c2c1

Scaffold Graph/Node level:
OC1CCC2C(C1)C1CC3CCCCC3OC1C(CC1CCCCC1)C2C1CCCCC1

Scaffold Graph level:
CC1CCC2C(C1)C1CC3CCCCC3CC1C(CC1CCCCC1)C2C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Diarylheptanoids

ClassyFire Subclass: Linear diarylheptanoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.992

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Chemical structure download