1-[7-Hydroxy-10-(3-hydroxypropyl)-2,6,9-trimethyl-5-(6-methylhept-5-en-2-yl)-12-oxatetracyclo[7.5.0.02,6.011,13]tetradecan-11-yl]ethanone

Details

• Internal ID: aa7a346f-6f13-4f56-b71c-e784463e5636
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: 1-[7-hydroxy-10-(3-hydroxypropyl)-2,6,9-trimethyl-5-(6-methylhept-5-en-2-yl)-12-oxatetracyclo[7.5.0.02,6.011,13]tetradecan-11-yl]ethanone
• InChI: InChI=1S/C29H48O4/c1-18(2)10-8-11-19(3)21-13-14-27(6)23-16-25-29(33-25,20(4)31)22(12-9-15-30)26(23,5)17-24(32)28(21,27)7/h10,19,21-25,30,32H,8-9,11-17H2,1-7H3
• InChI Key: DXYFXQLAQAPBFS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₈O₄
• Molecular Weight: 460.70 g/mol
• Exact Mass: 460.35526001 g/mol
• Topological Polar Surface Area (TPSA): 70.10 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 5.70
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9873	98.73%
Caco-2	+	0.4877	48.77%
Blood Brain Barrier	+	0.6885	68.85%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7050	70.50%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.8131	81.31%
OATP1B3 inhibitior	+	0.9590	95.90%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.5018	50.18%
BSEP inhibitior	+	0.8073	80.73%
P-glycoprotein inhibitior	-	0.5483	54.83%
P-glycoprotein substrate	+	0.5205	52.05%
CYP3A4 substrate	+	0.7058	70.58%
CYP2C9 substrate	-	0.8236	82.36%
CYP2D6 substrate	-	0.8027	80.27%
CYP3A4 inhibition	-	0.7671	76.71%
CYP2C9 inhibition	-	0.6006	60.06%
CYP2C19 inhibition	-	0.8235	82.35%
CYP2D6 inhibition	-	0.9372	93.72%
CYP1A2 inhibition	-	0.8121	81.21%
CYP2C8 inhibition	-	0.5638	56.38%
CYP inhibitory promiscuity	-	0.8750	87.50%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6340	63.40%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.9596	95.96%
Skin irritation	-	0.5364	53.64%
Skin corrosion	-	0.9439	94.39%
Ames mutagenesis	-	0.6665	66.65%
Human Ether-a-go-go-Related Gene inhibition	+	0.6978	69.78%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.6546	65.46%
skin sensitisation	-	0.8346	83.46%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.4857	48.57%
Acute Oral Toxicity (c)	III	0.4807	48.07%
Estrogen receptor binding	+	0.8078	80.78%
Androgen receptor binding	+	0.7192	71.92%
Thyroid receptor binding	+	0.6402	64.02%
Glucocorticoid receptor binding	+	0.7970	79.70%
Aromatase binding	+	0.8154	81.54%
PPAR gamma	+	0.6432	64.32%
Honey bee toxicity	-	0.8002	80.02%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9637	96.37%

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	97.37%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.22%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.52%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.67%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.75%	93.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.50%	96.61%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	92.18%	91.24%
CHEMBL237	P41145	Kappa opioid receptor	91.43%	98.10%
CHEMBL2581	P07339	Cathepsin D	91.21%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.59%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.45%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.17%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.28%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	88.25%	91.19%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	87.57%	97.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.15%	89.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.74%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.09%	92.62%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.39%	95.58%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	85.32%	98.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.83%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.33%	91.07%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.21%	89.05%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.91%	100.00%
CHEMBL4073	P09237	Matrix metalloproteinase 7	81.90%	97.56%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.78%	98.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.27%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.27%	95.89%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.97%	85.31%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.65%	95.36%
CHEMBL1075317	P61964	WD repeat-containing protein 5	80.33%	96.33%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.28%	92.88%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.19%	92.86%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	80.01%	92.86%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.00%	92.78%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85103595
• LOTUS: LTS0260533
• wikiData: Q104991258