Abrusogenin

Details

• Internal ID: e449a76a-8030-442e-97ef-4c1d4a97439b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
• SMILES (Canonical): CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C(=O)O)O)C)C
• SMILES (Isomeric): CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H]([C@@]6(C)C(=O)O)O)C)C
• InChI: InChI=1S/C30H44O5/c1-17-6-7-20(35-24(17)32)18(2)19-10-12-27(4)21-8-9-22-28(5,25(33)34)23(31)11-13-29(22)16-30(21,29)15-14-26(19,27)3/h6,18-23,31H,7-16H2,1-5H3,(H,33,34)/t18-,19+,20-,21-,22-,23-,26+,27-,28-,29+,30-/m0/s1
• InChI Key: IPIKCTWGPWLVBN-PTOBDFHPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₅
• Molecular Weight: 484.70 g/mol
• Exact Mass: 484.31887450 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 7.40

Synonyms

• (+)-Abrusogenin
• 124962-07-8
• 9,19-Cyclolanost-24-ene-26,28-dioicacid, 3,22-dihydroxy-, d-lactone, (3b,4a,22S)-
• (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
• DTXSID00924974
• IPIKCTWGPWLVBN-PTOBDFHPSA-N
• AKOS040750027
• 3-Hydroxy-26-oxo-22,26-epoxy-9,19-cyclolanost-24-en-28-oic acid

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.52%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.72%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	91.89%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.80%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.64%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.76%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.41%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.38%	99.23%
CHEMBL2581	P07339	Cathepsin D	84.95%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.51%	93.56%
CHEMBL5028	O14672	ADAM10	82.41%	97.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.16%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	81.82%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.72%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.61%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.25%	97.14%

Plants that contains it

• Abrus precatorius

Cross-Links

• PubChem: 6451058
• LOTUS: LTS0046662
• wikiData: Q82899205