Summary

IMPPAT Phytochemical identifier: IMPHY008444

Phytochemical name: Lupinol B

Synonymous chemical names:
lupinol b

External chemical identifiers:
CID:101609099

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Chemical structure information

SMILES:
CO[C@]12[C@H](Oc3c(C1=O)c(O)c(c(c3)O)CC=C(C)C)Oc1c2ccc(c1)O

InChI:
InChI=1S/C21H20O7/c1-10(2)4-6-12-14(23)9-16-17(18(12)24)19(25)21(26-3)13-7-5-11(22)8-15(13)27-20(21)28-16/h4-5,7-9,20,22-24H,6H2,1-3H3/t20-,21-/m0/s1

InChIKey:
QCGOUNPNJCPCKS-SFTDATJTSA-N

DeepSMILES:
CO[C@][C@H]OccC6=O))cO)ccc6)O))CC=CC)C)))))))))Occ5cccc6)O

Functional groups:
CC=C(C)C, COC, 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: 2.302

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Chemical structure download