Summary

IMPPAT Phytochemical identifier: IMPHY000768

Phytochemical name: Xanosporic acid

Synonymous chemical names:
tinosporic acid, xanosporic acid

External chemical identifiers:
CID:46879540

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Chemical structure information

SMILES:
COc1c(CC(O)C)c2c3c(CC(O)C)c(oc4c3c3c5c2c(c1O)c(=O)cc5OCOc3cc4O)C(=O)O

InChI:
InChI=1S/C28H24O11/c1-9(29)4-11-17-18-12(5-10(2)30)26(28(34)35)39-27-14(32)7-16-21(23(18)27)20-15(37-8-38-16)6-13(31)19(22(17)20)24(33)25(11)36-3/h6-7,9-10,29-30,32-33H,4-5,8H2,1-3H3,(H,34,35)

InChIKey:
UMSMIPFQWKRZKC-UHFFFAOYSA-N

DeepSMILES:
COccCCO)C)))cccCCO)C)))cocc6ccc%10cc%14O))c=O)cc6OCOc%11cc%15O)))))))))))))))))C=O)O

Functional groups:
CO, c=O, cC(=O)O, cO, cOC, cOCOc, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc2c3c4c(ccc5occc(c6cccc1c63)c54)OCO2

Scaffold Graph/Node level:
OC1CC2OCOC3CCC4OCCC5C6CCCC1C6C2C3C45

Scaffold Graph level:
CC1CC2CCCC3CCC4CCCC5C6CCCC1C6C2C3C45

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

ClassyFire Subclass: Phenanthrols

NP Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: 1.367

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Chemical structure download