[(1R,2R,3R,4R,6R,8S,9E,12S,13S,14R,15S)-3,4,12,13-tetraacetyloxy-6-hydroxy-4,8,11,11-tetramethyl-15-(2-methylpropanoyloxy)-7,18-dioxo-19-oxatricyclo[13.4.0.02,6]nonadec-9-en-14-yl] 2-methylpropanoate

Details

• Internal ID: 3cfd5149-fde4-46de-907c-666298a1dc30
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: [(1R,2R,3R,4R,6R,8S,9E,12S,13S,14R,15S)-3,4,12,13-tetraacetyloxy-6-hydroxy-4,8,11,11-tetramethyl-15-(2-methylpropanoyloxy)-7,18-dioxo-19-oxatricyclo[13.4.0.02,6]nonadec-9-en-14-yl] 2-methylpropanoate
• InChI: InChI=1S/C38H54O16/c1-18(2)33(45)52-32-27(48-21(6)39)31(50-23(8)41)35(10,11)15-13-20(5)28(44)37(47)17-36(12,53-24(9)42)29(49-22(7)40)26(37)30-38(32,16-14-25(43)51-30)54-34(46)19(3)4/h13,15,18-20,26-27,29-32,47H,14,16-17H2,1-12H3/b15-13+/t20-,26+,27-,29+,30+,31+,32+,36+,37+,38-/m0/s1
• InChI Key: AWVNBSKIKNPOBG-GLWHBDLFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₄O₁₆
• Molecular Weight: 766.80 g/mol
• Exact Mass: 766.34118563 g/mol
• Topological Polar Surface Area (TPSA): 221.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 2.87
• H-Bond Acceptor: 16
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9436	94.36%
Caco-2	-	0.8186	81.86%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6592	65.92%
OATP2B1 inhibitior	-	0.7164	71.64%
OATP1B1 inhibitior	+	0.8417	84.17%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9942	99.42%
P-glycoprotein inhibitior	+	0.8777	87.77%
P-glycoprotein substrate	+	0.5302	53.02%
CYP3A4 substrate	+	0.6989	69.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8848	88.48%
CYP3A4 inhibition	-	0.6761	67.61%
CYP2C9 inhibition	-	0.9356	93.56%
CYP2C19 inhibition	-	0.9332	93.32%
CYP2D6 inhibition	-	0.9560	95.60%
CYP1A2 inhibition	-	0.8744	87.44%
CYP2C8 inhibition	+	0.4912	49.12%
CYP inhibitory promiscuity	-	0.9828	98.28%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5597	55.97%
Eye corrosion	-	0.9779	97.79%
Eye irritation	-	0.8966	89.66%
Skin irritation	-	0.5360	53.60%
Skin corrosion	-	0.7744	77.44%
Ames mutagenesis	-	0.5137	51.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.3835	38.35%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5554	55.54%
skin sensitisation	-	0.7416	74.16%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.5897	58.97%
Acute Oral Toxicity (c)	III	0.5443	54.43%
Estrogen receptor binding	+	0.7970	79.70%
Androgen receptor binding	+	0.7348	73.48%
Thyroid receptor binding	+	0.5706	57.06%
Glucocorticoid receptor binding	+	0.7853	78.53%
Aromatase binding	+	0.6740	67.40%
PPAR gamma	+	0.7497	74.97%
Honey bee toxicity	-	0.6395	63.95%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.6876	68.76%

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	98.69%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.51%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.26%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.52%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.71%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	90.08%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.82%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.80%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	87.97%	94.75%
CHEMBL2581	P07339	Cathepsin D	87.52%	98.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.99%	98.75%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.32%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.93%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.20%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.05%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.97%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.97%	95.89%
CHEMBL5028	O14672	ADAM10	80.81%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	80.44%	90.17%

Plants that contains it

• Euphorbia dendroides

Cross-Links

• PubChem: 137637413
• LOTUS: LTS0094251
• wikiData: Q104920319