(14-Hydroxy-14-methyl-6,10-dimethylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) acetate

Details

• Internal ID: cb80e93b-08f7-4436-b682-c5314b920697
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids
• IUPAC Name: (14-hydroxy-14-methyl-6,10-dimethylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) acetate
• InChI: InChI=1S/C22H34O4/c1-12(2)16-8-7-13(3)19-18-11-14(4)17(25-15(5)23)9-10-22(6,24)21(26-18)20(16)19/h12,16-21,24H,3-4,7-11H2,1-2,5-6H3
• InChI Key: CDRWIAOABOJFQY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₄
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.24570956 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 4.03
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	-	0.5272	52.72%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7490	74.90%
OATP2B1 inhibitior	-	0.8624	86.24%
OATP1B1 inhibitior	+	0.8832	88.32%
OATP1B3 inhibitior	+	0.8177	81.77%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7188	71.88%
P-glycoprotein inhibitior	-	0.6196	61.96%
P-glycoprotein substrate	-	0.6544	65.44%
CYP3A4 substrate	+	0.6472	64.72%
CYP2C9 substrate	-	0.6159	61.59%
CYP2D6 substrate	-	0.8640	86.40%
CYP3A4 inhibition	+	0.5159	51.59%
CYP2C9 inhibition	-	0.7568	75.68%
CYP2C19 inhibition	-	0.7414	74.14%
CYP2D6 inhibition	-	0.9378	93.78%
CYP1A2 inhibition	-	0.6395	63.95%
CYP2C8 inhibition	-	0.6933	69.33%
CYP inhibitory promiscuity	-	0.9296	92.96%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6296	62.96%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.8043	80.43%
Skin irritation	+	0.5622	56.22%
Skin corrosion	-	0.9240	92.40%
Ames mutagenesis	-	0.6070	60.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4883	48.83%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.6647	66.47%
skin sensitisation	-	0.6868	68.68%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.7163	71.63%
Acute Oral Toxicity (c)	III	0.4698	46.98%
Estrogen receptor binding	+	0.7129	71.29%
Androgen receptor binding	+	0.6367	63.67%
Thyroid receptor binding	+	0.6074	60.74%
Glucocorticoid receptor binding	+	0.7602	76.02%
Aromatase binding	-	0.5675	56.75%
PPAR gamma	+	0.6137	61.37%
Honey bee toxicity	-	0.7874	78.74%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5955	59.55%
Fish aquatic toxicity	+	0.9919	99.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.20%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.99%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.46%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	87.05%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.67%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.02%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.28%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.21%	97.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.53%	93.04%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.58%	91.24%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.26%	89.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75215537
• LOTUS: LTS0178474
• wikiData: Q104955110