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

Details

• Internal ID: 8c3c4772-ad67-40d9-acfd-a483f2990ab8
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-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)C
• SMILES (Isomeric): CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC23CC24CCC5(C(CCC5(C4CCC3C1C)C)C(C)CCC(=C)C(C)C)C
• InChI: InChI=1S/C48H80O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-44(49)50-42-30-32-47-35-48(47)34-33-45(7)40(38(5)26-25-37(4)36(2)3)29-31-46(45,8)43(48)28-27-41(47)39(42)6/h13-14,16-17,36,38-43H,4,9-12,15,18-35H2,1-3,5-8H3
• InChI Key: HOIZGYYISWUVJR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₀O₂
• Molecular Weight: 689.10 g/mol
• Exact Mass: 688.61583179 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 17.30
• Atomic LogP (AlogP): 14.39
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 20

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	-	0.8273	82.73%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5251	52.51%
OATP2B1 inhibitior	-	0.5635	56.35%
OATP1B1 inhibitior	+	0.7507	75.07%
OATP1B3 inhibitior	+	0.9030	90.30%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9664	96.64%
P-glycoprotein inhibitior	+	0.7406	74.06%
P-glycoprotein substrate	+	0.6381	63.81%
CYP3A4 substrate	+	0.7197	71.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8593	85.93%
CYP3A4 inhibition	-	0.7619	76.19%
CYP2C9 inhibition	-	0.7709	77.09%
CYP2C19 inhibition	+	0.6577	65.77%
CYP2D6 inhibition	-	0.9241	92.41%
CYP1A2 inhibition	-	0.7947	79.47%
CYP2C8 inhibition	+	0.7014	70.14%
CYP inhibitory promiscuity	-	0.5453	54.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5522	55.22%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.9004	90.04%
Skin irritation	-	0.5874	58.74%
Skin corrosion	-	0.9742	97.42%
Ames mutagenesis	-	0.7354	73.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4095	40.95%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5464	54.64%
skin sensitisation	+	0.5546	55.46%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7957	79.57%
Acute Oral Toxicity (c)	III	0.7207	72.07%
Estrogen receptor binding	+	0.7896	78.96%
Androgen receptor binding	+	0.7775	77.75%
Thyroid receptor binding	-	0.5395	53.95%
Glucocorticoid receptor binding	+	0.6822	68.22%
Aromatase binding	+	0.5863	58.63%
PPAR gamma	+	0.6416	64.16%
Honey bee toxicity	-	0.7799	77.99%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7578	75.78%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.27%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.09%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.73%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.66%	99.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	97.30%	85.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.26%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	96.30%	90.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.74%	92.86%
CHEMBL2996	Q05655	Protein kinase C delta	94.80%	97.79%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.48%	95.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.83%	100.00%
CHEMBL233	P35372	Mu opioid receptor	92.50%	97.93%
CHEMBL230	P35354	Cyclooxygenase-2	92.00%	89.63%
CHEMBL240	Q12809	HERG	91.93%	89.76%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.20%	93.56%
CHEMBL299	P17252	Protein kinase C alpha	91.18%	98.03%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.98%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.48%	97.09%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	89.57%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.55%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.40%	96.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.27%	91.24%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	89.15%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	87.81%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.00%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.83%	90.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.28%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	85.62%	91.19%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	85.55%	99.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.43%	97.29%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.16%	92.62%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.88%	93.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.85%	95.71%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.02%	91.81%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.49%	92.88%
CHEMBL325	Q13547	Histone deacetylase 1	83.38%	95.92%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.30%	99.18%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.17%	96.61%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.03%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.88%	95.89%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.77%	96.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.51%	96.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.00%	95.89%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	80.72%	90.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.70%	100.00%
CHEMBL3045	P05771	Protein kinase C beta	80.34%	97.63%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.19%	95.50%

Plants that contains it

• Goniophlebium mengtzeense

Cross-Links

• PubChem: 162998218
• LOTUS: LTS0008000
• wikiData: Q105031310