Summary

IMPPAT Phytochemical identifier: IMPHY010418

Phytochemical name: Colubrinol

Synonymous chemical names:
colubrinol

External chemical identifiers:
CID:44559318, ChEMBL:CHEMBL444774

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Chemical structure information

SMILES:
CO[C@@H]1/C=C/C=C(C)/C(O)c2cc(OC)c(c(c2)N(C(=O)C[C@@H]([C@]2([C@H]([C@@H]([C@@H]3C[C@@]1(O)NC(=O)O3)C)O2)C)OC(=O)[C@@H](N(C(=O)C(C)C)C)C)C)Cl

InChI:
InChI=1S/C36H50ClN3O11/c1-18(2)32(43)39(7)21(5)33(44)50-27-16-28(41)40(8)23-14-22(15-24(47-9)29(23)37)30(42)19(3)12-11-13-26(48-10)36(46)17-25(49-34(45)38-36)20(4)31-35(27,6)51-31/h11-15,18,20-21,25-27,30-31,42,46H,16-17H2,1-10H3,(H,38,45)/b13-11+,19-12+/t20-,21+,25+,26-,27+,30?,31+,35+,36+/m1/s1

InChIKey:
CJFMMFRLGXTVGK-CLIJUWRQSA-N

DeepSMILES:
CO[C@@H]/C=C/C=CC)/CO)cccOC))ccc6)NC=O)C[C@@H][C@][C@H][C@@H][C@@H]C[C@@]%21O)NC=O)O6))))))C))O3))C))OC=O)[C@@H]NC=O)CC)C)))C))C)))))))C)))Cl

Functional groups:
C/C(C)=C/C=C/C, CC(=O)N(C)C, CO, COC, COC(C)=O, C[C@@]1(C)O[C@H]1C, C[C@@]1(O)CCOC(=O)N1, cCl, cN(C)C(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2OC2CC2CC(CC=CC=CCc3cccc(c3)N1)NC(=O)O2

Scaffold Graph/Node level:
OC1CCC2OC2CC2CC(CCCCCCC3CCCC(C3)N1)NC(O)O2

Scaffold Graph level:
CC1CCC2CC2CC2CC(C)CC(CCCCCCC3CCCC(C1)C3)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Macrolactams

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Macrolides

NP Classifier Class: Ansa macrolides

NP-Likeness score: 2.045

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Chemical structure download