CID 14447666

Details

• Internal ID: 13ff8c61-fba7-4dd1-abaf-5b733245bbf5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,9,9,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydropicen-3-yl] acetate
• SMILES (Canonical): CC(=O)OC1CCC2(C3CCC4C5(CCCC(C5CCC4(C3(CCC2C1(C)C)C)C)(C)C)C)C
• SMILES (Isomeric): CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)(C)C)C)C
• InChI: InChI=1S/C32H54O2/c1-21(33)34-26-15-18-30(7)23(28(26,4)5)14-20-32(9)25(30)12-11-24-29(6)17-10-16-27(2,3)22(29)13-19-31(24,32)8/h22-26H,10-20H2,1-9H3/t22-,23-,24+,25+,26-,29-,30-,31+,32+/m0/s1
• InChI Key: DPJNHLGIKPTUJC-ZLCFVSOESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₄O₂
• Molecular Weight: 470.80 g/mol
• Exact Mass: 470.412380961 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 10.70

Synonyms

• Tetrahymanol acetate
• [(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,9,9,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydropicen-3-yl] acetate
• AKOS040762423

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	95.46%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.43%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.44%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.12%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.20%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	87.64%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.60%	96.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.22%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.84%	95.89%
CHEMBL2581	P07339	Cathepsin D	81.80%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	81.67%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.43%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.37%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.59%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.25%	93.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.01%	93.04%

Plants that contains it

• Oleandra wallichii

Cross-Links

• PubChem: 14447666
• LOTUS: LTS0195775
• wikiData: Q104385891