[7,7,12,16-Tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] octadec-9-enoate

Details

• Internal ID: 798345a4-9489-4d34-b11d-cd54da73f470
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] octadec-9-enoate
• SMILES (Canonical): CCCCCCCCC=CCCCCCCCC(=O)OC1CCC23CC24CCC5(C(CCC5(C4CCC3C1(C)C)C)C(C)CCC(=C)C(C)C)C
• SMILES (Isomeric): CCCCCCCCC=CCCCCCCCC(=O)OC1CCC23CC24CCC5(C(CCC5(C4CCC3C1(C)C)C)C(C)CCC(=C)C(C)C)C
• InChI: InChI=1S/C49H84O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-44(50)51-43-31-33-48-36-49(48)35-34-46(8)40(39(5)27-26-38(4)37(2)3)30-32-47(46,9)42(49)29-28-41(48)45(43,6)7/h17-18,37,39-43H,4,10-16,19-36H2,1-3,5-9H3
• InChI Key: NBIAZRLJTQABHD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₈₄O₂
• Molecular Weight: 705.20 g/mol
• Exact Mass: 704.64713192 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 18.40
• Atomic LogP (AlogP): 15.00
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 21

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	-	0.8246	82.46%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5251	52.51%
OATP2B1 inhibitior	-	0.5614	56.14%
OATP1B1 inhibitior	+	0.7726	77.26%
OATP1B3 inhibitior	+	0.9030	90.30%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9605	96.05%
P-glycoprotein inhibitior	+	0.7368	73.68%
P-glycoprotein substrate	+	0.5546	55.46%
CYP3A4 substrate	+	0.7083	70.83%
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	+	0.6550	65.50%
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	-	0.8915	89.15%
Skin irritation	-	0.5874	58.74%
Skin corrosion	-	0.9742	97.42%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3675	36.75%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.6426	64.26%
skin sensitisation	+	0.5546	55.46%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7932	79.32%
Acute Oral Toxicity (c)	III	0.7207	72.07%
Estrogen receptor binding	+	0.7711	77.11%
Androgen receptor binding	+	0.7800	78.00%
Thyroid receptor binding	-	0.5252	52.52%
Glucocorticoid receptor binding	+	0.6832	68.32%
Aromatase binding	+	0.6092	60.92%
PPAR gamma	+	0.6416	64.16%
Honey bee toxicity	-	0.7735	77.35%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7478	74.78%
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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.01%	97.25%
CHEMBL240	Q12809	HERG	98.78%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.33%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.30%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.08%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.18%	99.17%
CHEMBL2581	P07339	Cathepsin D	96.91%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	96.50%	92.86%
CHEMBL299	P17252	Protein kinase C alpha	95.35%	98.03%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	95.33%	85.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.60%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.71%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.49%	96.47%
CHEMBL2996	Q05655	Protein kinase C delta	93.17%	97.79%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.32%	97.29%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.21%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	91.29%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.23%	92.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.81%	93.56%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	90.26%	82.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.14%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	89.30%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.77%	97.09%
CHEMBL233	P35372	Mu opioid receptor	88.43%	97.93%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.04%	93.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.41%	95.50%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	86.23%	94.78%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.15%	91.81%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	86.13%	96.25%
CHEMBL230	P35354	Cyclooxygenase-2	85.79%	89.63%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.51%	96.95%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	84.82%	96.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	84.22%	94.66%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.74%	92.88%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.62%	94.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.44%	90.08%
CHEMBL2885	P07451	Carbonic anhydrase III	83.42%	87.45%
CHEMBL220	P22303	Acetylcholinesterase	83.18%	94.45%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.09%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.04%	95.89%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.99%	97.50%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.68%	99.18%
CHEMBL236	P41143	Delta opioid receptor	82.34%	99.35%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.31%	82.69%
CHEMBL3837	P07711	Cathepsin L	81.31%	96.61%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.10%	91.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.83%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.64%	96.61%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.37%	96.38%

Plants that contains it

• Goniophlebium mengtzeense

Cross-Links

• PubChem: 162877265
• LOTUS: LTS0034137
• wikiData: Q105176789