1alphaH,5alphaH-Tropane-3alpha,6beta,7beta-triol, 3-(2-methylcrotonate), (E)-

Details

• Internal ID: 28a67a54-c086-4c63-947a-8a3538fd0b68
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: [(1R,5S,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CC2C(C(C(C1)N2C)O)O
• SMILES (Isomeric): C/C=C(\C)/C(=O)OC1C[C@@H]2[C@H]([C@H]([C@H](C1)N2C)O)O
• InChI: InChI=1S/C13H21NO4/c1-4-7(2)13(17)18-8-5-9-11(15)12(16)10(6-8)14(9)3/h4,8-12,15-16H,5-6H2,1-3H3/b7-4+/t8?,9-,10+,11-,12+
• InChI Key: YZFJTFVPCWEPND-LTDHHRLMSA-N
• Popularity: 58 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₁NO₄
• Molecular Weight: 255.31 g/mol
• Exact Mass: 255.14705815 g/mol
• Topological Polar Surface Area (TPSA): 70.00 Ų
• XlogP: 0.60

Synonyms

• Meteloidin
• 526-13-6
• UNII-JN0S84O367
• JN0S84O367
• 1alphaH,5alphaH-Tropane-3alpha,6beta,7beta-triol, 3-(2-methylcrotonate), (E)-
• 3-Tigloyloxy-6,7-dihydroxytropane
• Teloidine, 3-tiglate
• 6,7-Dihydroxy-3-tigloyloxytropane
• 6,7-Dihydroxytropine 3-tiglic acid ester
• METELOIDINE [MI]
• SCHEMBL673312
• DTXSID901318120
• 2-BUTENOIC ACID, 2-METHYL-, (1R,3-ENDO,5S,6S,7R)-6,7-DIHYDROXY-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, (2E)-REL-
• TIGLIC ACID, 3-ESTER WITH TELOIDINE
• [(1R,5S,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.05%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.99%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	89.30%	91.19%
CHEMBL2581	P07339	Cathepsin D	89.18%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.68%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.59%	89.00%
CHEMBL284	P27487	Dipeptidyl peptidase IV	81.45%	95.69%

Plants that contains it

• Anthocercis genistoides
• Datura innoxia

Cross-Links

• PubChem: 12312780
• LOTUS: LTS0208056
• wikiData: Q104252980