Summary

IMPPAT Phytochemical identifier: IMPHY004716

Phytochemical name: Pilosanol A

Synonymous chemical names:
pilosanol a, pilosanol a+

External chemical identifiers:
CID:44257096, ChEMBL:CHEMBL3959830

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Chemical structure information

SMILES:
CCC(C(=O)c1c(O)c(Cc2c(O)cc(c3c2O[C@@H]([C@H](C3)O)c2ccc(c(c2)O)O)O)c(c(c1OC)C)O)C

InChI:
InChI=1S/C29H32O10/c1-5-12(2)24(35)23-26(37)17(25(36)13(3)27(23)38-4)9-15-19(31)11-20(32)16-10-22(34)28(39-29(15)16)14-6-7-18(30)21(33)8-14/h6-8,11-12,22,28,30-34,36-37H,5,9-10H2,1-4H3/t12?,22-,28+/m0/s1

InChIKey:
AXODAJZSINDBPB-WAUBUFGSSA-N

DeepSMILES:
CCCC=O)ccO)cCccO)cccc6O[C@@H][C@H]C6)O))cccccc6)O))O)))))))))O))))))ccc6OC)))C))O))))))C

Functional groups:
CO, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Cc2cccc3c2OC(c2ccccc2)CC3)cc1

Scaffold Graph/Node level:
C1CCC(CC2CCCC3CCC(C4CCCCC4)OC32)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCC(C4CCCCC4)CC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Polyketides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Phloroglucinols, Flavonoids

NP Classifier Class: Dimeric phloroglucinols, Flavan-3-ols

NP-Likeness score: 2.075

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Chemical structure download