(1R,3S,4S,5R,10S,11R,13R,14R,17R)-1,3-dihydroxy-11-methoxy-4,10,13,14-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-4-carboxylic acid

Details

• Internal ID: 07138e9b-6848-428f-ba26-f26e916097fa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,3S,4S,5R,10S,11R,13R,14R,17R)-1,3-dihydroxy-11-methoxy-4,10,13,14-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-4-carboxylic acid
• SMILES (Canonical): CC(CCC=C(C)C)C1CCC2(C1(CC(C3=C2C(=O)CC4C3(C(CC(C4(C)C(=O)O)O)O)C)OC)C)C
• SMILES (Isomeric): C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(C[C@H](C3=C2C(=O)C[C@@H]4[C@@]3([C@@H](C[C@@H]([C@@]4(C)C(=O)O)O)O)C)OC)C)C
• InChI: InChI=1S/C31H48O6/c1-17(2)10-9-11-18(3)19-12-13-28(4)25-20(32)14-22-30(6,26(25)21(37-8)16-29(19,28)5)23(33)15-24(34)31(22,7)27(35)36/h10,18-19,21-24,33-34H,9,11-16H2,1-8H3,(H,35,36)/t18-,19-,21-,22-,23-,24+,28+,29-,30-,31+/m1/s1
• InChI Key: IDJOIVLQLLXEIY-LYWLRYJISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₈O₆
• Molecular Weight: 516.70 g/mol
• Exact Mass: 516.34508925 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 5.50

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.32%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.84%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.22%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	90.70%	91.19%
CHEMBL2581	P07339	Cathepsin D	90.64%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.95%	93.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.61%	82.69%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	87.51%	94.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.29%	95.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.27%	89.50%
CHEMBL221	P23219	Cyclooxygenase-1	86.94%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.63%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.37%	93.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.48%	92.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.15%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.50%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.15%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.99%	99.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.98%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.85%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	81.69%	94.75%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.22%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.15%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21600061
• LOTUS: LTS0090632
• wikiData: Q105111392