Summary

IMPPAT Phytochemical identifier: IMPHY003943

Phytochemical name: Inophyllum B

Synonymous chemical names:
inophyllum b

External chemical identifiers:
CID:72412, ChEMBL:CHEMBL337029, ZINC:ZINC000003800014, SureChEMBL:SCHEMBL2040583

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Chemical structure information

SMILES:
C[C@H]1Oc2c3C=CC(Oc3c3c(c2[C@H]([C@@H]1C)O)oc(=O)cc3c1ccccc1)(C)C

InChI:
InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14-,21+/m1/s1

InChIKey:
BXENDTPSKAICGV-LKBUQDJMSA-N

DeepSMILES:
C[C@H]OccC=CCOc6ccc%10[C@H][C@@H]%14C))O)))oc=O)cc6cccccc6))))))))))))))C)C

Functional groups:
CO, c=O, cC=CC, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)c2c3c(c4c(c2o1)CCCO4)C=CCO3

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)C2C3OCCCC3C3OCCCC3C2O1

Scaffold Graph level:
CC1CC(C2CCCCC2)C2C3CCCCC3C3CCCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Neoflavonoids

ClassyFire Subclass: Prenylated neoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins, Simple coumarins

NP-Likeness score: 2.145

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Chemical structure download