Summary

IMPPAT Phytochemical identifier: IMPHY007968

Phytochemical name: Humantendine

Synonymous chemical names:
humantendine

External chemical identifiers:
CID:5490912

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Chemical structure information

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

InChI:
InChI=1S/C19H22N2O4/c1-3-12-15-10-9-25-17(16(15)22)19(8-13(10)20-12)11-6-4-5-7-14(11)21(24-2)18(19)23/h4-7,10,13,15-17,22H,3,8-9H2,1-2H3/t10-,13+,15+,16?,17+,19+/m1/s1

InChIKey:
FLDAHLDTMBMPJD-CGXZNADYSA-N

DeepSMILES:
CONcccccc6[C@@]C9=O))C[C@@H]N=C[C@H]C[C@@H]8OC[C@H]96))))O)))CC

Functional groups:
CC(C)=NC, CO, COC, cN(OC)C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Nc2ccccc2C12CC1N=CC3CC2OCC31

Scaffold Graph/Node level:
OC1NC2CCCCC2C12CC1NCC3CC2OCC31

Scaffold Graph level:
CC1CC2CCCCC2C12CC1CCC3CC2CCC31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

NP-Likeness score: 2.427

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Chemical structure download