(6,14-Diacetyloxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) acetate

Details

• Internal ID: f6d5b797-2392-4227-b849-be2b1e44a503
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids
• IUPAC Name: (6,14-diacetyloxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) acetate
• InChI: InChI=1S/C26H40O7/c1-14(2)19-9-11-25(7,32-17(5)28)23-21-13-15(3)20(30-16(4)27)10-12-26(8,33-18(6)29)24(31-21)22(19)23/h14,19-24H,3,9-13H2,1-2,4-8H3
• InChI Key: OZGFSWJUYGOEFE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₀O₇
• Molecular Weight: 464.60 g/mol
• Exact Mass: 464.27740361 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.37
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9891	98.91%
Caco-2	-	0.5875	58.75%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7167	71.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8793	87.93%
OATP1B3 inhibitior	-	0.3886	38.86%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.8779	87.79%
P-glycoprotein inhibitior	+	0.7682	76.82%
P-glycoprotein substrate	-	0.6719	67.19%
CYP3A4 substrate	+	0.6463	64.63%
CYP2C9 substrate	-	0.7874	78.74%
CYP2D6 substrate	-	0.8521	85.21%
CYP3A4 inhibition	-	0.6778	67.78%
CYP2C9 inhibition	-	0.8219	82.19%
CYP2C19 inhibition	-	0.7118	71.18%
CYP2D6 inhibition	-	0.9505	95.05%
CYP1A2 inhibition	+	0.5322	53.22%
CYP2C8 inhibition	-	0.6206	62.06%
CYP inhibitory promiscuity	-	0.8974	89.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5899	58.99%
Eye corrosion	-	0.9787	97.87%
Eye irritation	-	0.8357	83.57%
Skin irritation	+	0.5156	51.56%
Skin corrosion	-	0.8814	88.14%
Ames mutagenesis	-	0.6470	64.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3945	39.45%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.6380	63.80%
skin sensitisation	-	0.6998	69.98%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.7490	74.90%
Acute Oral Toxicity (c)	III	0.5240	52.40%
Estrogen receptor binding	+	0.8752	87.52%
Androgen receptor binding	+	0.6667	66.67%
Thyroid receptor binding	+	0.6659	66.59%
Glucocorticoid receptor binding	+	0.7755	77.55%
Aromatase binding	+	0.7598	75.98%
PPAR gamma	+	0.6102	61.02%
Honey bee toxicity	-	0.7233	72.33%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5905	59.05%
Fish aquatic toxicity	+	0.9968	99.68%

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	97.73%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.82%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.29%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.26%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	87.24%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.10%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.60%	91.24%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.06%	85.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.58%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.90%	97.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.88%	94.80%
CHEMBL2581	P07339	Cathepsin D	81.75%	98.95%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	81.17%	94.97%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.73%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74052400
• LOTUS: LTS0062083
• wikiData: Q105203769