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

Details

• Internal ID: c49201fa-821f-4ef4-9c42-6ee5bb96db61
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [15-(5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] octadeca-9,12,15-trienoate
• SMILES (Canonical): CCC=CCC=CCC=CCCCCCCCC(=O)OC1CCC23CC24CCC5(C(CCC5(C4CCC3C1(C)C)C)C(C)CCC(C)C(=C)C)C
• SMILES (Isomeric): CCC=CCC=CCC=CCCCCCCCC(=O)OC1CCC23CC24CCC5(C(CCC5(C4CCC3C1(C)C)C)C(C)CCC(C)C(=C)C)C
• InChI: InChI=1S/C49H80O2/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/h11-12,14-15,17-18,38-43H,2,10,13,16,19-36H2,1,3-9H3
• InChI Key: ZEGCMMLFISZHKG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₈₀O₂
• Molecular Weight: 701.20 g/mol
• Exact Mass: 700.61583179 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 17.10
• Atomic LogP (AlogP): 14.56
• 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	-	0.8338	83.38%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5251	52.51%
OATP2B1 inhibitior	-	0.5664	56.64%
OATP1B1 inhibitior	+	0.7388	73.88%
OATP1B3 inhibitior	+	0.9030	90.30%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9631	96.31%
P-glycoprotein inhibitior	+	0.7486	74.86%
P-glycoprotein substrate	+	0.6205	62.05%
CYP3A4 substrate	+	0.7152	71.52%
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	+	0.6568	65.68%
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	-	0.9026	90.26%
Skin irritation	-	0.5874	58.74%
Skin corrosion	-	0.9742	97.42%
Ames mutagenesis	-	0.7460	74.60%
Human Ether-a-go-go-Related Gene inhibition	+	0.6825	68.25%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.6676	66.76%
skin sensitisation	+	0.5546	55.46%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.8822	88.22%
Acute Oral Toxicity (c)	III	0.7207	72.07%
Estrogen receptor binding	+	0.7408	74.08%
Androgen receptor binding	+	0.7686	76.86%
Thyroid receptor binding	-	0.5232	52.32%
Glucocorticoid receptor binding	+	0.7116	71.16%
Aromatase binding	+	0.6278	62.78%
PPAR gamma	+	0.6460	64.60%
Honey bee toxicity	-	0.7517	75.17%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6124	61.24%
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	98.79%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.99%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.75%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.68%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.85%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.64%	94.45%
CHEMBL233	P35372	Mu opioid receptor	92.76%	97.93%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	92.72%	90.75%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.25%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	90.77%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.66%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.50%	95.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.13%	96.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.59%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.45%	93.56%
CHEMBL1937	Q92769	Histone deacetylase 2	87.15%	94.75%
CHEMBL5255	O00206	Toll-like receptor 4	87.00%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	86.63%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.97%	95.89%
CHEMBL220	P22303	Acetylcholinesterase	85.85%	94.45%
CHEMBL236	P41143	Delta opioid receptor	85.64%	99.35%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.46%	82.69%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.36%	92.86%
CHEMBL1829	O15379	Histone deacetylase 3	84.57%	95.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.44%	93.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.56%	95.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.72%	96.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.72%	97.29%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.58%	94.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.37%	90.08%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.23%	96.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.09%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.98%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.87%	95.56%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.39%	94.78%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.33%	82.50%
CHEMBL4302	P08183	P-glycoprotein 1	81.17%	92.98%

Plants that contains it

• Goniophlebium mengtzeense

Cross-Links

• PubChem: 162854569
• LOTUS: LTS0129104
• wikiData: Q105373194