7,7,13,16-Tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane

Details

• Internal ID: 9816dd5e-86f7-4756-b080-2149f0bef7f7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 7,7,13,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane
• SMILES (Canonical): CC1CC(C2(C1C3CCC4C(CCCC45C3(C5)CC2)(C)C)C)C(C)CCC=C(C)C
• SMILES (Isomeric): CC1CC(C2(C1C3CCC4C(CCCC45C3(C5)CC2)(C)C)C)C(C)CCC=C(C)C
• InChI: InChI=1S/C30H50/c1-20(2)10-8-11-21(3)24-18-22(4)26-23-12-13-25-27(5,6)14-9-15-30(25)19-29(23,30)17-16-28(24,26)7/h10,21-26H,8-9,11-19H2,1-7H3
• InChI Key: YWQSXCGKJDUYTL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀
• Molecular Weight: 410.70 g/mol
• Exact Mass: 410.391251595 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 11.20
• Atomic LogP (AlogP): 9.05
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	+	0.5736	57.36%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.6075	60.75%
OATP2B1 inhibitior	-	0.7240	72.40%
OATP1B1 inhibitior	+	0.8554	85.54%
OATP1B3 inhibitior	+	0.8883	88.83%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8520	85.20%
P-glycoprotein inhibitior	-	0.5115	51.15%
P-glycoprotein substrate	-	0.6154	61.54%
CYP3A4 substrate	+	0.6674	66.74%
CYP2C9 substrate	-	0.6016	60.16%
CYP2D6 substrate	-	0.7254	72.54%
CYP3A4 inhibition	-	0.8721	87.21%
CYP2C9 inhibition	-	0.7486	74.86%
CYP2C19 inhibition	-	0.6680	66.80%
CYP2D6 inhibition	-	0.9309	93.09%
CYP1A2 inhibition	-	0.7493	74.93%
CYP2C8 inhibition	-	0.6577	65.77%
CYP inhibitory promiscuity	+	0.6698	66.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5346	53.46%
Eye corrosion	-	0.9728	97.28%
Eye irritation	-	0.8921	89.21%
Skin irritation	-	0.6148	61.48%
Skin corrosion	-	0.9536	95.36%
Ames mutagenesis	-	0.6972	69.72%
Human Ether-a-go-go-Related Gene inhibition	+	0.6504	65.04%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5195	51.95%
skin sensitisation	+	0.7780	77.80%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.8189	81.89%
Acute Oral Toxicity (c)	III	0.7489	74.89%
Estrogen receptor binding	+	0.8721	87.21%
Androgen receptor binding	+	0.7380	73.80%
Thyroid receptor binding	+	0.6472	64.72%
Glucocorticoid receptor binding	+	0.7940	79.40%
Aromatase binding	+	0.7048	70.48%
PPAR gamma	+	0.6892	68.92%
Honey bee toxicity	-	0.7463	74.63%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.09%	97.25%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	96.85%	95.58%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.38%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.62%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.03%	91.11%
CHEMBL237	P41145	Kappa opioid receptor	91.29%	98.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.25%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.81%	98.95%
CHEMBL233	P35372	Mu opioid receptor	90.76%	97.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.63%	97.09%
CHEMBL5203	P33316	dUTP pyrophosphatase	90.29%	99.18%
CHEMBL3837	P07711	Cathepsin L	89.49%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.20%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	87.56%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	86.40%	94.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.35%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.30%	92.94%
CHEMBL284	P27487	Dipeptidyl peptidase IV	86.14%	95.69%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	85.90%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.82%	93.56%
CHEMBL325	Q13547	Histone deacetylase 1	85.28%	95.92%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.13%	97.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.61%	82.69%
CHEMBL238	Q01959	Dopamine transporter	84.34%	95.88%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.55%	93.00%
CHEMBL226	P30542	Adenosine A1 receptor	83.32%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.32%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.05%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.68%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.62%	90.08%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.45%	96.61%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.02%	89.50%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	81.92%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.00%	90.71%
CHEMBL236	P41143	Delta opioid receptor	80.76%	99.35%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	80.64%	96.03%

Plants that contains it

• Mangifera indica

Cross-Links

• PubChem: 162959956
• LOTUS: LTS0087672
• wikiData: Q105367087