Methyl 2-[13-(2-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]-2-methylpropanoate

Details

• Internal ID: 5179bc9f-f3e0-4169-b90a-e7d13ae399f2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: methyl 2-[13-(2-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]-2-methylpropanoate
• SMILES (Canonical): CC(=CC(=O)CC(C)(C1CCC2(C1CC3C4C2(CCC(C4(CC(=O)O3)C)C(C)(C)C(=O)OC)C)C)O)C
• SMILES (Isomeric): CC(=CC(=O)CC(C)(C1CCC2(C1CC3C4C2(CCC(C4(CC(=O)O3)C)C(C)(C)C(=O)OC)C)C)O)C
• InChI: InChI=1S/C31H48O6/c1-18(2)14-19(32)16-31(8,35)20-10-12-29(6)21(20)15-22-25-28(5,17-24(33)37-22)23(11-13-30(25,29)7)27(3,4)26(34)36-9/h14,20-23,25,35H,10-13,15-17H2,1-9H3
• InChI Key: AVFOOEGJUNXPTG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₈O₆
• Molecular Weight: 516.70 g/mol
• Exact Mass: 516.34508925 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.65
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9815	98.15%
Caco-2	-	0.6203	62.03%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7983	79.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7694	76.94%
OATP1B3 inhibitior	+	0.8240	82.40%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7782	77.82%
BSEP inhibitior	+	0.9620	96.20%
P-glycoprotein inhibitior	+	0.7454	74.54%
P-glycoprotein substrate	-	0.5288	52.88%
CYP3A4 substrate	+	0.7147	71.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9169	91.69%
CYP3A4 inhibition	-	0.6596	65.96%
CYP2C9 inhibition	-	0.7705	77.05%
CYP2C19 inhibition	-	0.8475	84.75%
CYP2D6 inhibition	-	0.9562	95.62%
CYP1A2 inhibition	-	0.8090	80.90%
CYP2C8 inhibition	+	0.6020	60.20%
CYP inhibitory promiscuity	-	0.9003	90.03%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7118	71.18%
Eye corrosion	-	0.9929	99.29%
Eye irritation	-	0.9191	91.91%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9390	93.90%
Ames mutagenesis	-	0.6128	61.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.6608	66.08%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5035	50.35%
skin sensitisation	-	0.8219	82.19%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.5677	56.77%
Acute Oral Toxicity (c)	I	0.5220	52.20%
Estrogen receptor binding	+	0.7529	75.29%
Androgen receptor binding	+	0.7302	73.02%
Thyroid receptor binding	+	0.6382	63.82%
Glucocorticoid receptor binding	+	0.8107	81.07%
Aromatase binding	+	0.8213	82.13%
PPAR gamma	+	0.6703	67.03%
Honey bee toxicity	-	0.6188	61.88%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9817	98.17%

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	98.90%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.47%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.63%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.16%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.87%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.72%	89.34%
CHEMBL2996	Q05655	Protein kinase C delta	87.95%	97.79%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.91%	91.07%
CHEMBL5028	O14672	ADAM10	87.33%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.20%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.75%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.66%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.55%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.28%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.49%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.24%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.79%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.98%	92.62%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.59%	95.71%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.82%	89.50%

Plants that contains it

• Viburnum dilatatum

Cross-Links

• PubChem: 85173608
• LOTUS: LTS0087440
• wikiData: Q104919467