Summary

IMPPAT Phytochemical identifier: IMPHY014035

Phytochemical name: Subhirsine

Synonymous chemical names:
subhirsine

External chemical identifiers:
CID:3844445

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Chemical structure information

SMILES:
COc1cc(ccc1OC)C(=O)OC1CC2CCC(C1)N2C(=O)N1C2CCC1CC(C2)OC(=O)c1ccc(c(c1)OC)OC

InChI:
InChI=1S/C33H40N2O9/c1-39-27-11-5-19(13-29(27)41-3)31(36)43-25-15-21-7-8-22(16-25)34(21)33(38)35-23-9-10-24(35)18-26(17-23)44-32(37)20-6-12-28(40-2)30(14-20)42-4/h5-6,11-14,21-26H,7-10,15-18H2,1-4H3

InChIKey:
JAXWQXGHHUWAKY-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))))C=O)OCCCCCCC7)N5C=O)NCCCC5CCC7)OC=O)cccccc6)OC)))OC

Functional groups:
CN(C)C(=O)N(C)C, cC(=O)OC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2CCC(C1)N2C(=O)N1C2CCC1CC(OC(=O)c1ccccc1)C2)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CCC(C1)N2C(O)N1C2CCC1CC(OC(O)C1CCCCC1)C2)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCC(C1)C2C(C)C1C2CCC1CC(CC(C)C1CCCCC1)C2)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Tropane alkaloids

NP-Likeness score: 0.12

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Chemical structure download