(1S,12S,15R,18S,19S,20S)-18-hydroxy-19-methoxycarbonyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-12-carboxylic acid

Details

• Internal ID: 3c13df22-2485-447c-8e4f-b90d16af3f62
• Taxonomy: Alkaloids and derivatives > Yohimbine alkaloids
• IUPAC Name: (1S,12S,15R,18S,19S,20S)-18-hydroxy-19-methoxycarbonyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-12-carboxylic acid
• SMILES (Canonical): COC(=O)C1C(CCC2C1CC3C4=C(CC(N3C2)C(=O)O)C5=CC=CC=C5N4)O
• SMILES (Isomeric): COC(=O)[C@@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(C[C@H](N3C2)C(=O)O)C5=CC=CC=C5N4)O
• InChI: InChI=1S/C22H26N2O5/c1-29-22(28)19-13-8-16-20-14(12-4-2-3-5-15(12)23-20)9-17(21(26)27)24(16)10-11(13)6-7-18(19)25/h2-5,11,13,16-19,23,25H,6-10H2,1H3,(H,26,27)/t11-,13-,16-,17-,18-,19-/m0/s1
• InChI Key: FKDCWOOHMIPXRV-AMTPKYOQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆N₂O₅
• Molecular Weight: 398.50 g/mol
• Exact Mass: 398.18417193 g/mol
• Topological Polar Surface Area (TPSA): 103.00 Ų
• XlogP: 0.30

Synonyms

There are no found synonyms.

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	98.45%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.25%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.16%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	96.04%	83.82%
CHEMBL2581	P07339	Cathepsin D	95.89%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.34%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.03%	94.45%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	90.53%	94.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.92%	97.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.00%	94.08%
CHEMBL5028	O14672	ADAM10	84.19%	97.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.06%	94.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.89%	89.00%
CHEMBL228	P31645	Serotonin transporter	81.78%	95.51%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.38%	99.23%

Plants that contains it

• Adina eurhyncha
• Gardenia sootepensis
• Gardenia tubifera

Cross-Links

• PubChem: 163188031
• LOTUS: LTS0063949
• wikiData: Q104400792