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

Details

• Internal ID: 98ae0ca9-4198-46cc-b284-610d5a786b94
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [15-(5-ethyl-6-methylhept-6-en-2-yl)-7,7,12,16-tetramethyl-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(C4CCC3C1(C)C)C)C(C)CCC(CC)C(=C)C)C
• SMILES (Isomeric): CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC23CC24CCC5(C(CCC5(C4CCC3C1(C)C)C)C(C)CCC(CC)C(=C)C)C
• InChI: InChI=1S/C50H84O2/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-45(51)52-44-32-34-49-37-50(49)36-35-47(8)41(39(5)27-28-40(11-2)38(3)4)31-33-48(47,9)43(50)30-29-42(49)46(44,6)7/h15-16,18-19,39-44H,3,10-14,17,20-37H2,1-2,4-9H3
• InChI Key: VJJRKFAEPMZVMM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₄O₂
• Molecular Weight: 717.20 g/mol
• Exact Mass: 716.64713192 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 18.30
• Atomic LogP (AlogP): 15.17
• 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	-	0.8292	82.92%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5251	52.51%
OATP2B1 inhibitior	-	0.5644	56.44%
OATP1B1 inhibitior	+	0.7110	71.10%
OATP1B3 inhibitior	+	0.9030	90.30%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9674	96.74%
P-glycoprotein inhibitior	+	0.7389	73.89%
P-glycoprotein substrate	+	0.6373	63.73%
CYP3A4 substrate	+	0.7194	71.94%
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	+	0.6702	67.02%
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	-	0.8984	89.84%
Skin irritation	-	0.5874	58.74%
Skin corrosion	-	0.9742	97.42%
Ames mutagenesis	-	0.8432	84.32%
Human Ether-a-go-go-Related Gene inhibition	+	0.6479	64.79%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.6301	63.01%
skin sensitisation	+	0.5546	55.46%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.8149	81.49%
Acute Oral Toxicity (c)	III	0.7207	72.07%
Estrogen receptor binding	+	0.7717	77.17%
Androgen receptor binding	+	0.7755	77.55%
Thyroid receptor binding	-	0.5313	53.13%
Glucocorticoid receptor binding	+	0.7030	70.30%
Aromatase binding	+	0.6218	62.18%
PPAR gamma	+	0.6588	65.88%
Honey bee toxicity	-	0.7307	73.07%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7678	76.78%
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	98.43%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.24%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.40%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.76%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.72%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.74%	92.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.83%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.13%	95.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.85%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.07%	93.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	92.88%	85.94%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.22%	100.00%
CHEMBL240	Q12809	HERG	91.95%	89.76%
CHEMBL2996	Q05655	Protein kinase C delta	90.60%	97.79%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.60%	97.29%
CHEMBL5255	O00206	Toll-like receptor 4	89.31%	92.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.52%	93.00%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	88.19%	90.75%
CHEMBL340	P08684	Cytochrome P450 3A4	87.78%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.42%	96.47%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	87.10%	91.81%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.36%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.28%	96.95%
CHEMBL233	P35372	Mu opioid receptor	86.10%	97.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.50%	82.69%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.88%	82.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.26%	97.09%
CHEMBL4588	P22894	Matrix metalloproteinase 8	83.84%	94.66%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.60%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.40%	92.62%
CHEMBL221	P23219	Cyclooxygenase-1	82.53%	90.17%
CHEMBL299	P17252	Protein kinase C alpha	82.49%	98.03%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.44%	94.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.06%	95.71%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.84%	94.78%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.60%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.46%	95.56%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.00%	97.50%

Plants that contains it

• Goniophlebium mengtzeense

Cross-Links

• PubChem: 162917346
• LOTUS: LTS0010850
• wikiData: Q105287296