Summary

IMPPAT Phytochemical identifier: IMPHY004697

Phytochemical name: Pilosanol B

Synonymous chemical names:
pilosanol b, pilosanol b+

External chemical identifiers:
CID:44257097, ChEMBL:CHEMBL3889597, ZINC:ZINC000014656288

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Chemical structure information

SMILES:
COc1c(C)c(O)c(c(c1C(=O)C(C)C)O)Cc1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O

InChI:
InChI=1S/C28H30O10/c1-11(2)23(34)22-25(36)16(24(35)12(3)26(22)37-4)8-14-18(30)10-19(31)15-9-21(33)27(38-28(14)15)13-5-6-17(29)20(32)7-13/h5-7,10-11,21,27,29-33,35-36H,8-9H2,1-4H3/t21-,27+/m0/s1

InChIKey:
KAAFBPHWBXQTAW-KDYSTLNUSA-N

DeepSMILES:
COccC)cO)ccc6C=O)CC)C))))O))CccO)cccc6O[C@@H][C@H]C6)O))cccccc6)O))O)))))))))O

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: 2.039

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Chemical structure download