Summary

IMPPAT Phytochemical identifier: IMPHY011434

Phytochemical name: Dendrobine

Synonymous chemical names:
dendrobine

External chemical identifiers:
CID:442523, ChEMBL:CHEMBL4173720, ChEBI:4400, ZINC:ZINC000004098437, MolPort-027-720-859

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Chemical structure information

SMILES:
CC([C@H]1[C@@H]2C(=O)O[C@H]1[C@@H]1[C@@]3([C@H]2CC[C@@H]3CN1C)C)C

InChI:
InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12-,13-,14-,16+/m1/s1

InChIKey:
RYAHJFGVOCZDEI-UFFNCVEVSA-N

DeepSMILES:
CC[C@H][C@@H]C=O)O[C@H]5[C@@H][C@@][C@H]7CC[C@@H]5CN8C)))))))C))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CC1C1CCC3CNC2C31

Scaffold Graph/Node level:
OC1OC2CC1C1CCC3CNC2C31

Scaffold Graph level:
CC1CC2CC1C1CCC3CCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids, Sesquiterpenoids

NP Classifier Class: Picrotoxane sesquiterpenoids, Terpenoid alkaloids

NP-Likeness score: 2.832

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Chemical structure download