Summary

IMPPAT Phytochemical identifier: IMPHY003354

Phytochemical name: Dalpanol

Synonymous chemical names:
dalpanol

External chemical identifiers:
CID:182000, ChEMBL:CHEMBL518129, ZINC:ZINC000006031950

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(O)(C)C

InChI:
InChI=1S/C23H24O7/c1-23(2,25)19-8-13-14(29-19)6-5-11-21(24)20-12-7-16(26-3)17(27-4)9-15(12)28-10-18(20)30-22(11)13/h5-7,9,18-20,25H,8,10H2,1-4H3/t18-,19-,20+/m1/s1

InChIKey:
UJRXJHPYROZVGI-AQNXPRMDSA-N

DeepSMILES:
COcccccc6OC))))OC[C@@H][C@H]6C=O)ccO6)cC[C@@H]Oc5cc9))))CO)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccc3c(c2OC2COc4ccccc4C12)CCO3

Scaffold Graph/Node level:
OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21

Scaffold Graph level:
CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Rotenoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Rotenoids

NP-Likeness score: 2.108

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Chemical structure download