Summary

IMPPAT Phytochemical identifier: IMPHY001328

Phytochemical name: Horhammericine

Synonymous chemical names:
horhammericine

External chemical identifiers:
CID:443358

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Chemical structure information

SMILES:
COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(C(O)C)C1OC1CN2CC4)cccc3

InChI:
InChI=1S/C21H24N2O4/c1-11(24)21-9-12(18(25)26-2)16-20(13-5-3-4-6-14(13)22-16)7-8-23(19(20)21)10-15-17(21)27-15/h3-6,11,15,17,19,22,24H,7-10H2,1-2H3/t11?,15?,17?,19-,20+,21+/m1/s1

InChIKey:
QVNXPWJNUKKMHP-SJSDVCPDSA-N

DeepSMILES:
COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CO)C))COC3CN7CC%10))))))))))cccc6

Functional groups:
CC1OC1C, CN(C)C, CO, cNC(C)=C(C)C(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2Nc3ccccc3C23CCN2CC4OC4C(C1)C23

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCC3C4OC4CN4CCC12C34

Scaffold Graph level:
C1CCC2C(C1)CC1CCC3C4CC4CC4CCC12C43

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aspidospermatan-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 2.118

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Chemical structure download