6-[7,12-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid

Details

• Internal ID: a269ff8b-4ea7-40b1-bf61-002fb4505f27
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 6-[7,12-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
• SMILES (Canonical): CC(CCC=C(C)C(=O)O)C1CCC2(C1(C(C(=O)C3=C2C(CC4C3(CCC(=O)C4(C)CO)C)O)O)C)C
• SMILES (Isomeric): CC(CCC=C(C)C(=O)O)C1CCC2(C1(C(C(=O)C3=C2C(CC4C3(CCC(=O)C4(C)CO)C)O)O)C)C
• InChI: InChI=1S/C30H44O7/c1-16(8-7-9-17(2)26(36)37)18-10-13-29(5)22-19(32)14-20-27(3,12-11-21(33)28(20,4)15-31)23(22)24(34)25(35)30(18,29)6/h9,16,18-20,25,31-32,35H,7-8,10-15H2,1-6H3,(H,36,37)
• InChI Key: KZSJJLYAVJDVEZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₇
• Molecular Weight: 516.70 g/mol
• Exact Mass: 516.30870374 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 3.80

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
CHEMBL2581	P07339	Cathepsin D	95.98%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.68%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.49%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.58%	97.09%
CHEMBL284	P27487	Dipeptidyl peptidase IV	91.30%	95.69%
CHEMBL340	P08684	Cytochrome P450 3A4	91.16%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.55%	94.45%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	90.12%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.01%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	89.85%	94.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.50%	93.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.06%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.30%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.77%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.23%	99.23%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	84.59%	96.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.37%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.85%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.49%	93.56%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.18%	92.78%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.82%	82.69%
CHEMBL237	P41145	Kappa opioid receptor	81.65%	98.10%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.58%	98.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.57%	95.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.77%	97.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.14%	96.38%

Plants that contains it

• Piper nigrum

Cross-Links

• PubChem: 163064728
• LOTUS: LTS0216899
• wikiData: Q105015410