Summary

IMPPAT Phytochemical identifier: IMPHY014574

Phytochemical name: 15-Hydroxyhumantenine

Synonymous chemical names:
15-hydroxyhumantenine

External chemical identifiers:
CID:101606434

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Chemical structure information

SMILES:
CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1N(C)C/C(=CC)/[C@@]3(C[C@H]2OC[C@H]13)O

InChI:
InChI=1S/C21H26N2O4/c1-4-13-11-22(2)17-9-20(18-10-21(13,25)15(17)12-27-18)14-7-5-6-8-16(14)23(26-3)19(20)24/h4-8,15,17-18,25H,9-12H2,1-3H3/b13-4+/t15-,17+,18-,20+,21-/m1/s1

InChIKey:
YZYOAMHMHRUBHH-QTNGYKAXSA-N

DeepSMILES:
CONcccccc6[C@@]C9=O))C[C@@H]NC)C/C=CC))/[C@@]C[C@H]9OC[C@H]%106)))))O

Functional groups:
C/C=C(C)C, CN(C)C, CO, COC, cN(OC)C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CNC2CC3(C(=O)Nc4ccccc43)C3CC1C2CO3

Scaffold Graph/Node level:
CC1CNC2CC3(C(O)NC4CCCCC43)C3CC1C2CO3

Scaffold Graph level:
CC1CCC2CC3(C(C)CC4CCCCC43)C3CCC2C1C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Gelsemium alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 2.141

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Chemical structure download