Summary

IMPPAT Phytochemical identifier: IMPHY001927

Phytochemical name: Vitedoin B

Synonymous chemical names:
vitedoin b

External chemical identifiers:
CID:11771639, ChEMBL:CHEMBL505801, ZINC:ZINC000036422633

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Chemical structure information

SMILES:
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@H]([C@@]12CCC(=O)O1)C)C

InChI:
InChI=1S/C19H30O4/c1-12-6-7-14-17(3,4)15(22-13(2)20)8-10-18(14,5)19(12)11-9-16(21)23-19/h12,14-15H,6-11H2,1-5H3/t12-,14+,15+,18+,19-/m1/s1

InChIKey:
HBMMUGYRQKNIBQ-SZQWKIALSA-N

DeepSMILES:
CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@H][C@]6CCC=O)O5)))))C)))))C

Functional groups:
CC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2(CCCC3CCCCC32)O1

Scaffold Graph/Node level:
OC1CCC2(CCCC3CCCCC32)O1

Scaffold Graph level:
CC1CCC2(CCCC3CCCCC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP-Likeness score: 3.128

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Chemical structure download