Summary

IMPPAT Phytochemical identifier: IMPHY004087

Phytochemical name: Petrosin

Synonymous chemical names:
petrosin

External chemical identifiers:
CID:3009290, ZINC:ZINC000085552642

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Chemical structure information

SMILES:
C[C@H]1CN2CCC[C@@H]3[C@@H]2[C@@H](C1=O)CCCCC[C@@H]1CCCN2[C@H]1[C@H](CCCCC3)C(=O)[C@H](C2)C

InChI:
InChI=1S/C30H50N2O2/c1-21-19-31-17-9-13-23-11-6-4-8-16-26-28-24(14-10-18-32(28)20-22(2)30(26)34)12-5-3-7-15-25(27(23)31)29(21)33/h21-28H,3-20H2,1-2H3/t21-,22-,23+,24+,25-,26-,27+,28+/m0/s1

InChIKey:
OCNVVYBTRKWBCO-JUZPTULESA-N

DeepSMILES:
C[C@H]CNCCC[C@@H][C@@H]6[C@@H]C%10=O))CCCCC[C@@H]CCCN[C@H]6[C@H]CCCCC%20)))))C=O)[C@H]C6)C

Functional groups:
CC(C)=O, CN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCN2CCCC3CCCCCC4C(=O)CCN5CCCC(CCCCCC1C32)C45

Scaffold Graph/Node level:
OC1CCN2CCCC3CCCCCC4C(O)CCN5CCCC(CCCCCC1C32)C45

Scaffold Graph level:
CC1CCC2CCCC3CCCCCC4C(C)CCC5CCCC(CCCCCC1C32)C54

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Piperidine alkaloids

NP-Likeness score: 0.439

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Chemical structure download