Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014701

Phytochemical name: 9,10-Dihydroxy-5-(4-hydroxy-2-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3-dimethoxybenzo[a]xanthen-2-one

Synonymous chemical names:
Santalin B, santalin b

External chemical identifiers:
CID:CID_5490285

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Chemical structure information

SMILES:
COc1cc(O)ccc1c1c(Cc2ccc(c(c2)OC)O)c2oc3cc(O)c(cc3cc2c2c1cc(OC)c(=O)c2OC)O

InChI:
InChI=1S/C34H28O10/c1-40-27-13-18(35)6-7-19(27)30-20-14-29(42-3)32(39)34(43-4)31(20)22-11-17-12-24(37)25(38)15-26(17)44-33(22)21(30)9-16-5-8-23(36)28(10-16)41-2/h5-8,10-15,35-38H,9H2,1-4H3

InChIKey:
WLDGLUYONPYMAV-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6ccCcccccc6)OC)))O))))))cocccO)ccc6cc%10cc%14ccOC))c=O)c6OC))))))))))))O

Functional groups:
cOC, cO, c=O, 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: 0.936

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Chemical structure download