Methyl 3-[4,8-dimethyl-5-(6-methyl-5-methylideneheptan-2-yl)-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate

Details

• Internal ID: 1b5fd40c-bbd7-460d-b181-e4f7d22a5a96
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: methyl 3-[4,8-dimethyl-5-(6-methyl-5-methylideneheptan-2-yl)-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate
• SMILES (Canonical): CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC(C3(C4)CCC(=O)OC)C(=C)C)C)C
• SMILES (Isomeric): CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC(C3(C4)CCC(=O)OC)C(=C)C)C)C
• InChI: InChI=1S/C32H52O2/c1-21(2)23(5)10-11-24(6)26-14-16-30(8)27-13-12-25(22(3)4)31(17-15-28(33)34-9)20-32(27,31)19-18-29(26,30)7/h21,24-27H,3,5,10-20H2,1-2,4,6-9H3
• InChI Key: OMTDSLLYMRKVBW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₂
• Molecular Weight: 468.80 g/mol
• Exact Mass: 468.396730897 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 10.70
• Atomic LogP (AlogP): 8.76
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	-	0.5697	56.97%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4444	44.44%
OATP2B1 inhibitior	-	0.7079	70.79%
OATP1B1 inhibitior	+	0.8475	84.75%
OATP1B3 inhibitior	-	0.3042	30.42%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8896	88.96%
P-glycoprotein inhibitior	+	0.5719	57.19%
P-glycoprotein substrate	+	0.5857	58.57%
CYP3A4 substrate	+	0.6929	69.29%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8527	85.27%
CYP3A4 inhibition	-	0.7983	79.83%
CYP2C9 inhibition	-	0.6921	69.21%
CYP2C19 inhibition	+	0.5292	52.92%
CYP2D6 inhibition	-	0.9338	93.38%
CYP1A2 inhibition	-	0.7581	75.81%
CYP2C8 inhibition	+	0.4838	48.38%
CYP inhibitory promiscuity	-	0.6133	61.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8020	80.20%
Carcinogenicity (trinary)	Non-required	0.6002	60.02%
Eye corrosion	-	0.9796	97.96%
Eye irritation	-	0.8660	86.60%
Skin irritation	-	0.6564	65.64%
Skin corrosion	-	0.9775	97.75%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5326	53.26%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5517	55.17%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5503	55.03%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.5647	56.47%
Acute Oral Toxicity (c)	III	0.7711	77.11%
Estrogen receptor binding	+	0.7182	71.82%
Androgen receptor binding	+	0.7373	73.73%
Thyroid receptor binding	+	0.6431	64.31%
Glucocorticoid receptor binding	+	0.7655	76.55%
Aromatase binding	+	0.6688	66.88%
PPAR gamma	+	0.6613	66.13%
Honey bee toxicity	-	0.6607	66.07%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	99.25%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.68%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.21%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.17%	97.25%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.16%	95.17%
CHEMBL3437	Q16853	Amine oxidase, copper containing	93.79%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.69%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	92.92%	83.82%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.34%	96.61%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	91.52%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.90%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	89.69%	91.19%
CHEMBL2581	P07339	Cathepsin D	89.67%	98.95%
CHEMBL3837	P07711	Cathepsin L	88.35%	96.61%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.90%	91.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.00%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.65%	94.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.24%	89.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.22%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.05%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.82%	97.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.04%	98.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.02%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.43%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.97%	97.14%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.95%	91.03%
CHEMBL237	P41145	Kappa opioid receptor	82.71%	98.10%
CHEMBL233	P35372	Mu opioid receptor	82.62%	97.93%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.51%	94.78%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.03%	90.24%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.85%	96.47%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.18%	97.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.07%	90.71%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.03%	96.09%
CHEMBL1075317	P61964	WD repeat-containing protein 5	80.32%	96.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.11%	91.07%

Plants that contains it

• Abies sibirica

Cross-Links

• PubChem: 13943214
• LOTUS: LTS0207915
• wikiData: Q105194499