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name Structure Reference Source Properties Activities Metabolism

Caranine

AlkaPlorer ID: AK015131

Synonym: None

IUPAC Name: (1S,18R,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-ol

Structure

SMILES: O[C@@H]1CC=C2CCN3CC4=CC5=C(C=C4[C@H]1[C@@H]23)OCO5

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InChI: InChI=1S/C16H17NO3/c18-12-2-1-9-3-4-17-7-10-5-13-14(20-8-19-13)6-11(10)15(12)16(9)17/h1,5-6,12,15-16,18H,2-4,7-8H2/t12-,15-,16-/m1/s1

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InChIKey: XKYSLILSDJBMCU-DAXOMENPSA-N

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Reference

A study of the alkaloids of Clivia miniata

PubChem CID: 441589

CAS: 477-12-3

LOTUS: LTS0172848

NPASS: NPC320104

data_source: manually

Source

Species Genus Family Order Class Phylum Kingdom Domain
Crinum bulbispermum Crinum Amaryllidaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 271.31600000000003

TPSA？: 41.93000000000001

MolLogP？: 1.7777999999999998

Number of H-Donors: 1

Number of H-Acceptors: 4

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Escherichia coli Escherichia coli MIC 2048.0 ug.mL-1 10.1016/j.bmcl.2017.09.052
Homo sapiens A549 IC50 10000.0 nM 10.1021/jm901031h
Homo sapiens A549 IC50 10000.0 nM 10.1021/np9008255
Homo sapiens SK-MEL IC50 10000.0 nM 10.1021/np9008255
Homo sapiens SK-MEL-28 IC50 10000.0 nM 10.1021/jm901031h
Mus musculus B16-F10 IC50 10000.0 nM 10.1021/jm901031h
Mus musculus B16-F10 IC50 10000.0 nM 10.1021/np9008255
None NON-PROTEIN TARGET IC50 10000.0 nM 10.1021/jm901031h
None NON-PROTEIN TARGET IC50 10000.0 nM 10.1021/np9008255

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT011639 COc1cc2c(cc1O)CN1CCC3=CCC(=O)[C@@H]2[C@@H]31>>O[C@@H]1CC=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5 R11752
AKRT011640 COc1cc2c(cc1O)CN1CCC3=CC[C@@H](O)[C@@H]2[C@@H]31>>O[C@@H]1CC=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5 RXN-18153
AKRT024859 O[C@@H]1CC=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5>>O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5 RXN-18152