Summary

IMPPAT Phytochemical identifier: IMPHY010379

Phytochemical name: Inophyllum G-2

Synonymous chemical names:
inophyllum g-2

External chemical identifiers:
CID:455255, ChEMBL:CHEMBL335955, ZINC:ZINC000006499567

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Chemical structure information

SMILES:
C[C@H]1Oc2c3c(O[C@H]4[C@@H]3C4(C)C)c3c(c2[C@H]([C@H]1C)O)oc(=O)cc3c1ccccc1

InChI:
InChI=1S/C25H24O5/c1-11-12(2)28-23-17-19-24(25(19,3)4)30-21(17)16-14(13-8-6-5-7-9-13)10-15(26)29-22(16)18(23)20(11)27/h5-12,19-20,24,27H,1-4H3/t11-,12+,19+,20-,24-/m0/s1

InChIKey:
NDJILOHYAHLIPO-OVTDJOJUSA-N

DeepSMILES:
C[C@H]OcccO[C@H][C@@H]5C3C)C)))))ccc6[C@H][C@H]%10C))O)))oc=O)cc6cccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)c2c3c(c4c(c2o1)CCCO4)C1CC1O3

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)C2C(O1)C1CCCOC1C1C3CC3OC21

Scaffold Graph level:
CC1CC(C2CCCCC2)C2C(C1)C1CCCCC1C1C3CC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Neoflavonoids

ClassyFire Subclass: Pyranoneoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins, Simple coumarins

NP-Likeness score: 1.795

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Chemical structure download