5-[(9,15-dihydroxy-2,6,6-trimethyl-18-methylidene-13,16-dioxo-14-propan-2-yl-17-pentacyclo[8.6.2.01,12.02,7.08,12]octadec-14-enyl)methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

Details

• Internal ID: 075d8617-6ec8-4d5e-a697-271acb40b880
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 5-[(9,15-dihydroxy-2,6,6-trimethyl-18-methylidene-13,16-dioxo-14-propan-2-yl-17-pentacyclo[8.6.2.01,12.02,7.08,12]octadec-14-enyl)methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
• SMILES (Canonical): CC(C)C1=C(C(=O)C23C(C(=C)C4CC2(C1=O)C(C4O)C5C3(CCCC5(C)C)C)CC6C(=C)CCC7C6(CCCC7(C)C(=O)O)C)O
• SMILES (Isomeric): CC(C)C1=C(C(=O)C23C(C(=C)C4CC2(C1=O)C(C4O)C5C3(CCCC5(C)C)C)CC6C(=C)CCC7C6(CCCC7(C)C(=O)O)C)O
• InChI: InChI=1S/C40H56O6/c1-20(2)27-30(42)33(44)40-25(18-24-21(3)12-13-26-36(24,7)15-11-16-37(26,8)34(45)46)22(4)23-19-39(40,32(27)43)28(29(23)41)31-35(5,6)14-10-17-38(31,40)9/h20,23-26,28-29,31,41-42H,3-4,10-19H2,1-2,5-9H3,(H,45,46)
• InChI Key: ZKLSSAOXRSBTCQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₆O₆
• Molecular Weight: 632.90 g/mol
• Exact Mass: 632.40768950 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 7.40

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.86%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.99%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.60%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.64%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.41%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.48%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.12%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.43%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.15%	95.89%
CHEMBL237	P41145	Kappa opioid receptor	87.06%	98.10%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	86.88%	91.79%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.84%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.81%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.72%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.22%	91.19%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.17%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.85%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.74%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.66%	96.77%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.28%	96.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.91%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.02%	91.07%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.90%	95.58%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.62%	93.56%

Plants that contains it

• Taiwania cryptomerioides

Cross-Links

• PubChem: 163057978
• LOTUS: LTS0080566
• wikiData: Q105378567