[7,12,16-Trimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] octadeca-9,12-dienoate

Details

• Internal ID: 905a7838-ecb6-4ed7-8ecf-85b3b3f14a18
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [7,12,16-trimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] octadeca-9,12-dienoate
• SMILES (Canonical): CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC23CC24CCC5(C(CCC5(C4CCC3C1C)C)C(C)CCC=C(C)C)C
• SMILES (Isomeric): CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC23CC24CCC5(C(CCC5(C4CCC3C1C)C)C(C)CCC=C(C)C)C
• InChI: InChI=1S/C47H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-43(48)49-41-30-32-46-35-47(46)34-33-44(6)39(37(4)25-23-24-36(2)3)29-31-45(44,7)42(47)28-27-40(46)38(41)5/h12-13,15-16,24,37-42H,8-11,14,17-23,25-35H2,1-7H3
• InChI Key: RTEKFBQBHWTJQG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₈O₂
• Molecular Weight: 675.10 g/mol
• Exact Mass: 674.60018173 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 16.70
• Atomic LogP (AlogP): 14.14
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.8070	80.70%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5629	56.29%
OATP2B1 inhibitior	-	0.5636	56.36%
OATP1B1 inhibitior	+	0.7154	71.54%
OATP1B3 inhibitior	+	0.9498	94.98%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9784	97.84%
P-glycoprotein inhibitior	+	0.7474	74.74%
P-glycoprotein substrate	+	0.6148	61.48%
CYP3A4 substrate	+	0.7155	71.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8593	85.93%
CYP3A4 inhibition	-	0.8303	83.03%
CYP2C9 inhibition	-	0.7794	77.94%
CYP2C19 inhibition	+	0.6553	65.53%
CYP2D6 inhibition	-	0.9235	92.35%
CYP1A2 inhibition	-	0.8495	84.95%
CYP2C8 inhibition	+	0.6090	60.90%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5375	53.75%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9051	90.51%
Skin irritation	-	0.5718	57.18%
Skin corrosion	-	0.9780	97.80%
Ames mutagenesis	-	0.7486	74.86%
Human Ether-a-go-go-Related Gene inhibition	+	0.6807	68.07%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5911	59.11%
skin sensitisation	+	0.5828	58.28%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.8006	80.06%
Acute Oral Toxicity (c)	III	0.7404	74.04%
Estrogen receptor binding	+	0.7961	79.61%
Androgen receptor binding	+	0.7790	77.90%
Thyroid receptor binding	-	0.5397	53.97%
Glucocorticoid receptor binding	+	0.6566	65.66%
Aromatase binding	+	0.5788	57.88%
PPAR gamma	+	0.6530	65.30%
Honey bee toxicity	-	0.8045	80.45%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7078	70.78%
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
CHEMBL2581	P07339	Cathepsin D	98.76%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	98.40%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.69%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.21%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.16%	91.11%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	95.51%	85.94%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.32%	92.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.93%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.49%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.05%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	93.52%	97.79%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.04%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.02%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.66%	97.25%
CHEMBL233	P35372	Mu opioid receptor	91.70%	97.93%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	91.66%	91.24%
CHEMBL299	P17252	Protein kinase C alpha	89.34%	98.03%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.32%	96.95%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	89.03%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	88.65%	92.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.04%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.30%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.07%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	87.06%	91.19%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.55%	97.50%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	86.55%	99.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.94%	97.29%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.00%	85.30%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.52%	95.89%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.29%	92.08%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.77%	91.81%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.74%	99.18%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.59%	100.00%
CHEMBL236	P41143	Delta opioid receptor	83.47%	99.35%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.95%	93.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.84%	95.50%
CHEMBL1937	Q92769	Histone deacetylase 2	81.70%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.36%	92.94%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.18%	92.88%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	81.14%	90.75%
CHEMBL3045	P05771	Protein kinase C beta	80.50%	97.63%

Plants that contains it

• Goniophlebium mengtzeense

Cross-Links

• PubChem: 162970226
• LOTUS: LTS0172156
• wikiData: Q105245101