Summary

IMPPAT Phytochemical identifier: IMPHY005293

Phytochemical name: Nimolicinol

Synonymous chemical names:
nimolicinol

External chemical identifiers:
CID:184937, ChEMBL:CHEMBL1774406, ChEBI:67298, ZINC:ZINC000005663695

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)O[C@]([C@@]1(CC3)C)(O)c1ccoc1)(C)C=CC(=O)C2(C)C

InChI:
InChI=1S/C28H34O7/c1-16(29)34-22-13-19-24(2,3)21(30)8-10-25(19,4)18-7-11-26(5)20(27(18,22)6)14-23(31)35-28(26,32)17-9-12-33-15-17/h8-10,12,14-15,18-19,22,32H,7,11,13H2,1-6H3/t18-,19+,22-,25-,26-,27-,28-/m1/s1

InChIKey:
VXKRRVRNHBWLTO-VBPYNQNZSA-N

DeepSMILES:
CC=O)O[C@@H]C[C@@H][C@][C@@H][C@]6C)C=CC=O)O[C@][C@@]6CC%10))C))O)cccoc5))))))))))))C)C=CC=O)C6C)C

Functional groups:
CC(=O)C=CC, CC(=O)OC, c[C@]1(O)CC(C)=CC(=O)O1, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(CCC3C4=CC(=O)OC(c5ccoc5)C4CCC32)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C3CC(O)OC2C2CCOC2)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CC(C)CC23)C1

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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: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 3.241

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Chemical structure download