Summary

IMPPAT Phytochemical identifier: IMPHY003698

Phytochemical name: Fibraurin

Synonymous chemical names:
fibraurin

External chemical identifiers:
CID:21626387, ChEMBL:CHEMBL485387, ZINC:ZINC000040411551

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Chemical structure information

SMILES:
O=C1O[C@H](C[C@@]2(C1=CC[C@@]1([C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@@H]1[C@H]2O1)C)C)c1cocc1

InChI:
InChI=1S/C20H20O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h3-4,6,8,11-15,23H,5,7H2,1-2H3/t11-,12-,13+,14+,15+,18-,19-,20+/m1/s1

InChIKey:
XUFRUKAPNGPYSR-TZGNGTQESA-N

DeepSMILES:
O=CO[C@H]C[C@@]C6=CC[C@@][C@H]6[C@@H]OC=O)[C@@]6O)[C@@H][C@H]6O3))))))))C)))))C)))ccocc5

Functional groups:
CC=C(C)C(=O)OC, CO, COC(C)=O, C[C@H]1O[C@H]1C, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccoc2)CC2C1=CCC1C3C(=O)OC(C4OC43)C21

Scaffold Graph/Node level:
OC1OC(C2CCOC2)CC2C1CCC1C3C(O)OC(C4OC43)C21

Scaffold Graph level:
CC1CC(C2CCCC2)CC2C1CCC1C3C(C)CC(C4CC43)C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.404

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Chemical structure download