Summary

IMPPAT Phytochemical identifier: IMPHY001397

Phytochemical name: Pseudoanisatin

Synonymous chemical names:
pseudoanisatin

External chemical identifiers:
CID:44566790, ChEMBL:CHEMBL504536, ZINC:ZINC000100734489

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Chemical structure information

SMILES:
O=C1OC[C@@]2([C@@]3([C@@](C1)(CC(=O)[C@]2(C)O)[C@H](C)C[C@@H]3O)O)C

InChI:
InChI=1S/C15H22O6/c1-8-4-9(16)15(20)12(2)7-21-11(18)6-14(8,15)5-10(17)13(12,3)19/h8-9,16,19-20H,4-7H2,1-3H3/t8-,9+,12+,13+,14-,15+/m1/s1

InChIKey:
NOHXYGXFTACADH-LDDBHUEJSA-N

DeepSMILES:
O=COC[C@@][C@@][C@@]C7)CC=O)[C@]6C)O))))[C@H]C)C[C@@H]5O)))))O))C

Functional groups:
CC(C)=O, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2COC(=O)CC3(CCCC23)C1

Scaffold Graph/Node level:
OC1CC2COC(O)CC3(CCCC23)C1

Scaffold Graph level:
CC1CCC2CC(C)CC3(CCCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Prezizaane sesquiterpenoids

NP-Likeness score: 3.251

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Chemical structure download