3alpha,5alpha,8beta-Trihydroxycleistanth-13(17),15-dien-18-oic acid

Details

• Internal ID: b9a8fc47-fe43-4a9b-80c7-a732b5d34eba
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid acids > 4-carboxy steroids
• IUPAC Name: (1R,2R,4aR,4bR,8R,8aS,10aS)-8-ethenyl-2,8a,10a-trihydroxy-1,4a-dimethyl-7-methylidene-3,4,4b,5,6,8,9,10-octahydro-2H-phenanthrene-1-carboxylic acid
• InChI: InChI=1S/C20H30O5/c1-5-13-12(2)6-7-14-17(3)9-8-15(21)18(4,16(22)23)20(17,25)11-10-19(13,14)24/h5,13-15,21,24-25H,1-2,6-11H2,3-4H3,(H,22,23)/t13-,14-,15-,17-,18+,19-,20+/m1/s1
• InChI Key: MECXSJIILFRSID-XSINAMBDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₅
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.20932405 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 2.60

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
CHEMBL221	P23219	Cyclooxygenase-1	92.00%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.87%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	87.25%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.49%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.08%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.68%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	83.26%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.94%	91.07%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.07%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.72%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44233880
• LOTUS: LTS0130107
• wikiData: Q77562673