Summary

IMPPAT Phytochemical identifier: IMPHY008435

Phytochemical name: Lupinol C

Synonymous chemical names:
lupinol c

External chemical identifiers:
CID:24094131, MolPort-046-153-717

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Chemical structure information

SMILES:
CC(=CCc1c(O)cc2c(c1O)C(=O)[C@@]1([C@H](O2)Oc2c1ccc(c2)O)O)C

InChI:
InChI=1S/C20H18O7/c1-9(2)3-5-11-13(22)8-15-16(17(11)23)18(24)20(25)12-6-4-10(21)7-14(12)26-19(20)27-15/h3-4,6-8,19,21-23,25H,5H2,1-2H3/t19-,20-/m0/s1

InChIKey:
BGGHUJKZYHZOPN-PMACEKPBSA-N

DeepSMILES:
CC=CCccO)cccc6O))C=O)[C@@][C@H]O6)Occ5cccc6)O))))))))O))))))))))C

Functional groups:
CC=C(C)C, CO, cC(C)=O, cO, cO[C@H](C)Oc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2OC2Oc3ccccc3C12

Scaffold Graph/Node level:
OC1C2CCCCC2OC2OC3CCCCC3C21

Scaffold Graph level:
CC1C2CCCCC2CC2CC3CCCCC3C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Coumaronochromones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Coumaronochromones

NP-Likeness score: 2.544

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Chemical structure download