Summary

IMPPAT Phytochemical identifier: IMPHY011934

Phytochemical name: (+)-Adlumine

Synonymous chemical names:
adlumine

External chemical identifiers:
CID:442155, ChEMBL:CHEMBL510121, ChEBI:9, ZINC:ZINC000030726823, FDASRS:X0E9NYY64D, SureChEMBL:SCHEMBL677522

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)CCN([C@@H]2[C@H]1OC(=O)c2c1ccc1c2OCO1)C

InChI:
InChI=1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19-/m0/s1

InChIKey:
SZDGAZFTAUFFQH-OALUTQOASA-N

DeepSMILES:
COcccccc6OC))))CCN[C@@H]6[C@H]OC=O)cc5cccc6OCO5)))))))))))))C

Functional groups:
CN(C)C, c1cOCO1, cC(=O)OC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(C2NCCc3ccccc32)c2ccc3c(c21)OCO3

Scaffold Graph/Node level:
OC1OC(C2NCCC3CCCCC32)C2CCC3OCOC3C12

Scaffold Graph level:
CC1CC(C2CCCC3CCCCC32)C2CCC3CCCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Phthalide isoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.349

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Chemical structure download