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epivittatine Trifluoroacetic acid

AlkaPlorer ID: AK000400

Synonym: 'Vittatine', '', 'Crinan-3-ol, 1,2-didehydro-, (3beta,5alpha,13beta,19alpha)- Trifluoroacetic acid', 'Crinidine', 'Crinine', 'Epivittatine', 'vittatine Trifluoroacetic acid'

IUPAC Name: (1S,13R,15R)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-ol

Structure

SMILES: O[C@H]1C=C[C@@]23CCN(CC4=CC5=C(C=C42)OCO5)[C@@H]3C1

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InChI: InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/t11-,15+,16+/m0/s1

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InChIKey: RPAORVSEYNOMBR-IUIKQTSFSA-N

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Reference

Alkaloids from Crinum kirkii

PubChem CID: 398937

LOTUS: LTS0187333

SuperNatural Ⅲ: SN0331381-03

NPASS: NPC111587

Source

Species Genus Family Order Class Phylum Kingdom Domain
Coryphantha cornifera Coryphantha Cactaceae Caryophyllales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Crinum asiaticum Crinum Amaryllidaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Dorstenia turbinata Dorstenia Moraceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Alternanthera philoxeroides Alternanthera Amaranthaceae Caryophyllales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Crinum americanum Crinum Amaryllidaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Crotalaria crispata Crotalaria Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Dermocybe sanguinea Dermocybe Cortinariaceae Agaricales Agaricomycetes Basidiomycota Fungi Eukaryota
Atriplex parvifolia Atriplex Chenopodiaceae Caryophyllales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Tanacetum cinerariifolium Tanacetum Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Machaerium opacum Machaerium Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Hesperocyparis arizonica Hesperocyparis Cupressaceae Cupressales Pinopsida Streptophyta Viridiplantae Eukaryota
Phacelocarpus peperocarpos Phacelocarpus Phacelocarpaceae Gigartinales Florideophyceae Rhodophyta None Eukaryota
Artemisia juncea Artemisia Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Psorothamnus arborescens Psorothamnus Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Artemisia pygmaea Artemisia Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Viburnum lantana Viburnum Adoxaceae Dipsacales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 271.31600000000003

TPSA？: 41.93000000000001

MolLogP？: 1.5618

Number of H-Donors: 1

Number of H-Acceptors: 4

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Acetylcholinesterase Ki nan None 10.1016/j.bmcl.2010.06.130
Leishmania donovani Leishmania donovani IC50 100.0 ug.mL-1 10.1016/j.bmcl.2019.126642
Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense IC50 18.95 ug.mL-1 10.1016/j.bmcl.2019.126642
Trypanosoma cruzi Trypanosoma cruzi IC50 57.45 ug.mL-1 10.1016/j.bmcl.2019.126642

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT011647 COc1cc2c(cc1O)CN1CC[C@]23C=C[C@H](O)C[C@@H]13>>O[C@H]1C=C[C@@]23CCN(Cc4cc5c(cc42)OCO5)[C@@H]3C1 RXN-18134
AKRT024861 O[C@H]1C=C[C@@]23CCN(Cc4cc5c(cc42)OCO5)[C@@H]3C1>>COc1ccc(CNCCc2ccc(O)cc2)cc1O MNXR150269