Summary

IMPPAT Phytochemical identifier: IMPHY005162

Phytochemical name: Pterosin D 3-O-glucoside

Synonymous chemical names:
10-o-beta-d-glucopyranoside-(r)-pterosin d

External chemical identifiers:
CID:21670079, ZINC:ZINC000165712190, MolPort-039-052-676

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Chemical structure information

SMILES:
OCCc1c(C)cc2c(c1C)C(=O)C([C@@H]2O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)(C)C

InChI:
InChI=1S/C21H30O8/c1-9-7-12-14(10(2)11(9)5-6-22)18(27)21(3,4)19(12)29-20-17(26)16(25)15(24)13(8-23)28-20/h7,13,15-17,19-20,22-26H,5-6,8H2,1-4H3/t13-,15-,16+,17-,19-,20+/m1/s1

InChIKey:
WGTDJCXEVHBDAH-UMYDBDEDSA-N

DeepSMILES:
OCCccC)cccc6C))C=O)C[C@@H]5O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C)C

Functional groups:
CO, CO[C@@H](C)OC, cC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(OC2CCCCO2)c2ccccc21

Scaffold Graph/Node level:
OC1CC(OC2CCCCO2)C2CCCCC12

Scaffold Graph level:
CC1CC(CC2CCCCC2)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Illudalane sesquiterpenoids

NP-Likeness score: 2.211

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Chemical structure download