Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011036

Phytochemical name: Veranisatin B

Synonymous chemical names:
Veranisatin B, veranisatins b, veranisatin b

External chemical identifiers:
CID:CID_127871, ChEBI:CHEBI:175569

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Chemical structure information

SMILES:
COC(=O)C1(O)C2OC(=O)C(C3(C2)C(C21COC2=O)(O)CCC3C)O

InChI:
InChI=1S/C16H20O9/c1-7-3-4-15(21)13(7)5-8(25-10(18)9(13)17)16(22,12(20)23-2)14(15)6-24-11(14)19/h7-9,17,21-22H,3-6H2,1-2H3

InChIKey:
BPDHZCGFGOWILW-UHFFFAOYSA-N

DeepSMILES:
COC=O)CO)COC=O)CCC6)CC8COC4=O)))))O)CCC5C))))))O

Functional groups:
COC(C)=O, CO, COC(=O)C, O=C1CCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC23CCCC2C2(COC2=O)CC(C3)O1

Scaffold Graph/Node level:
OC1CC23CCCC2C2(COC2O)CC(C3)O1

Scaffold Graph level:
CC1CC2CC3(CCCC3C3(CCC3C)C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Prezizaane sesquiterpenoids

NP-Likeness score: 3.291

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Chemical structure download