Summary

IMPPAT Phytochemical identifier: IMPHY009104

Phytochemical name: Vincetene

Synonymous chemical names:
vincetene

External chemical identifiers:
CID:101528293

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Chemical structure information

SMILES:
COc1cc2cc(/C=C/C(O)C)c3c(c2cc1OC)CC1N(C3)CCC1

InChI:
InChI=1S/C22H27NO3/c1-14(24)6-7-15-9-16-10-21(25-2)22(26-3)12-18(16)19-11-17-5-4-8-23(17)13-20(15)19/h6-7,9-10,12,14,17,24H,4-5,8,11,13H2,1-3H3/b7-6+

InChIKey:
HIVKDOZRSFLVCE-VOTSOKGWSA-N

DeepSMILES:
COccccc/C=C/CO)C))))ccc6cc%10OC)))))CCNC6)CCC5

Functional groups:
CN(C)C, CO, c/C=C/C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c(ccc2c1)CN1CCCC1C3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CN3CCCC3CC12

Scaffold Graph level:
C1CC2CC3CCC4CCCCC4C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrahydroisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 0.982

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Chemical structure download