(4,12-Diacetyloxy-3,5,13-trihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl) butanoate

Details

• Internal ID: 400cc4ad-5634-4644-a021-460f994cc62c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids
• IUPAC Name: (4,12-diacetyloxy-3,5,13-trihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl) butanoate
• InChI: InChI=1S/C28H46O10/c1-9-10-19(31)38-27(7)12-11-18(35-15(4)29)26(6,33)13-17-22-21(24(27)37-17)20(14(2)3)23(32)25(28(22,8)34)36-16(5)30/h14,17-18,20-25,32-34H,9-13H2,1-8H3
• InChI Key: HGBCXVIKKZBSJK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₆O₁₀
• Molecular Weight: 542.70 g/mol
• Exact Mass: 542.30909766 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.28
• H-Bond Acceptor: 10
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9582	95.82%
Caco-2	-	0.7099	70.99%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7095	70.95%
OATP2B1 inhibitior	-	0.8627	86.27%
OATP1B1 inhibitior	+	0.8645	86.45%
OATP1B3 inhibitior	+	0.9110	91.10%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8477	84.77%
P-glycoprotein inhibitior	+	0.6748	67.48%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6829	68.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8415	84.15%
CYP3A4 inhibition	+	0.6974	69.74%
CYP2C9 inhibition	-	0.7081	70.81%
CYP2C19 inhibition	-	0.7163	71.63%
CYP2D6 inhibition	-	0.9506	95.06%
CYP1A2 inhibition	-	0.8166	81.66%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.8986	89.86%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6858	68.58%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9194	91.94%
Skin irritation	-	0.5305	53.05%
Skin corrosion	-	0.8976	89.76%
Ames mutagenesis	-	0.6824	68.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.4869	48.69%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5979	59.79%
skin sensitisation	-	0.8708	87.08%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.5313	53.13%
Acute Oral Toxicity (c)	I	0.3256	32.56%
Estrogen receptor binding	+	0.7303	73.03%
Androgen receptor binding	+	0.5220	52.20%
Thyroid receptor binding	-	0.5638	56.38%
Glucocorticoid receptor binding	+	0.6041	60.41%
Aromatase binding	+	0.6960	69.60%
PPAR gamma	+	0.6167	61.67%
Honey bee toxicity	-	0.7521	75.21%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5455	54.55%
Fish aquatic toxicity	+	0.9742	97.42%

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	99.19%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.02%	97.25%
CHEMBL204	P00734	Thrombin	97.51%	96.01%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.61%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.37%	94.45%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	95.36%	89.05%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	93.48%	82.50%
CHEMBL2581	P07339	Cathepsin D	92.62%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.90%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	90.89%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	90.34%	90.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.01%	91.24%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.89%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	89.03%	92.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.72%	96.61%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	88.51%	97.47%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.50%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.48%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.33%	100.00%
CHEMBL255	P29275	Adenosine A2b receptor	86.76%	98.59%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.75%	94.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.18%	89.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.97%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.75%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.36%	96.38%
CHEMBL2996	Q05655	Protein kinase C delta	85.30%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.86%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.39%	82.69%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	83.89%	95.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.78%	95.89%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	83.16%	92.78%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.04%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.03%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.85%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.78%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.24%	97.28%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.10%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56680705
• LOTUS: LTS0064786
• wikiData: Q105027664