Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012032

Phytochemical name: Lupinol A

Synonymous chemical names:
lupinol a, Lupinol A

External chemical identifiers:
CID:CID_101608758

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Chemical structure information

SMILES:
CC(=CCc1c(O)cc2c(c1O)C(=O)[C@@]1([C@H](O2)Oc2c1ccc(c2CC=C(C)C)O)O)C

InChI:
InChI=1S/C25H26O7/c1-12(2)5-7-14-18(27)11-19-20(21(14)28)23(29)25(30)16-9-10-17(26)15(8-6-13(3)4)22(16)32-24(25)31-19/h5-6,9-11,24,26-28,30H,7-8H2,1-4H3/t24-,25+/m1/s1

InChIKey:
PZMHPFDAYXPEDT-RPBOFIJWSA-N

DeepSMILES:
CC=CCccO)cccc6O))C=O)[C@@][C@H]O6)Occ5cccc6CC=CC)C)))))O))))))))O))))))))))C

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

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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: Isoflavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Coumaronochromones

NP-Likeness score: 2.269

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Chemical structure download