Ananosic acid A

Details

• Internal ID: 1bd7ff0e-377d-43ff-b0c9-722e77bd8344
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid acids
• IUPAC Name: (Z,6R)-6-[(3R,5R,9R,10R,14S)-3-hydroxy-4,4,10,12,14-pentamethyl-1,2,3,5,6,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
• SMILES (Canonical): CC1CC2C(=CCC3C2(CCC(C3(C)C)O)C)C4(C1=C(CC4)C(C)CCC=C(C)C(=O)O)C
• SMILES (Isomeric): CC1C[C@H]2C(=CC[C@@H]3[C@@]2(CC[C@H](C3(C)C)O)C)[C@]4(C1=C(CC4)[C@H](C)CC/C=C(/C)\C(=O)O)C
• InChI: InChI=1S/C30H46O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-30(7)22-11-12-24-28(4,5)25(31)14-16-29(24,6)23(22)17-20(3)26(21)30/h10-11,18,20,23-25,31H,8-9,12-17H2,1-7H3,(H,32,33)/b19-10-/t18-,20?,23+,24+,25-,29-,30+/m1/s1
• InChI Key: KNYVORLBUHFUJF-JTZQQAANSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₃
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34469533 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 6.50

Synonyms

• CHEMBL470053

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	96.26%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.28%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.58%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.26%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.69%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.51%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	88.22%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.68%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	85.69%	95.93%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.46%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	84.38%	95.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.00%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.99%	93.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.52%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.75%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.72%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.34%	96.47%
CHEMBL1871	P10275	Androgen Receptor	80.53%	96.43%
CHEMBL2514	O95665	Neurotensin receptor 2	80.13%	100.00%

Plants that contains it

• Kadsura coccinea

Cross-Links

• PubChem: 44559523
• LOTUS: LTS0081623
• wikiData: Q105143684