[8-Hydroxy-10-methyl-14-(2-methylbutanoyloxy)-11-oxo-4,12-dioxapentacyclo[7.7.0.01,6.02,13.010,15]hexadec-2-en-5-yl] 3-hydroxy-3-methylbutanoate

Details

• Internal ID: 1cdd915f-81d8-47d7-b9cc-1605d764b4c0
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [8-hydroxy-10-methyl-14-(2-methylbutanoyloxy)-11-oxo-4,12-dioxapentacyclo[7.7.0.01,6.02,13.010,15]hexadec-2-en-5-yl] 3-hydroxy-3-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1C2CC34C5CC(C3C2(C(=O)OC1C4=COC5OC(=O)CC(C)(C)O)C)O
• SMILES (Isomeric): CCC(C)C(=O)OC1C2CC34C5CC(C3C2(C(=O)OC1C4=COC5OC(=O)CC(C)(C)O)C)O
• InChI: InChI=1S/C25H34O9/c1-6-11(2)20(28)33-17-13-8-25-12-7-15(26)19(25)24(13,5)22(29)34-18(17)14(25)10-31-21(12)32-16(27)9-23(3,4)30/h10-13,15,17-19,21,26,30H,6-9H2,1-5H3
• InChI Key: TXXCACYWKVHYIQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₄O₉
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.22028266 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.84
• H-Bond Acceptor: 9
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9835	98.35%
Caco-2	-	0.7566	75.66%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7028	70.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7970	79.70%
OATP1B3 inhibitior	+	0.9153	91.53%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6590	65.90%
P-glycoprotein inhibitior	+	0.5848	58.48%
P-glycoprotein substrate	+	0.5979	59.79%
CYP3A4 substrate	+	0.6919	69.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8563	85.63%
CYP3A4 inhibition	+	0.5977	59.77%
CYP2C9 inhibition	-	0.8465	84.65%
CYP2C19 inhibition	-	0.8752	87.52%
CYP2D6 inhibition	-	0.9393	93.93%
CYP1A2 inhibition	-	0.9024	90.24%
CYP2C8 inhibition	-	0.5593	55.93%
CYP inhibitory promiscuity	-	0.8611	86.11%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4975	49.75%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9383	93.83%
Skin irritation	+	0.5655	56.55%
Skin corrosion	-	0.9301	93.01%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6693	66.93%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.6360	63.60%
skin sensitisation	-	0.8166	81.66%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.7439	74.39%
Acute Oral Toxicity (c)	I	0.4497	44.97%
Estrogen receptor binding	+	0.7979	79.79%
Androgen receptor binding	+	0.6688	66.88%
Thyroid receptor binding	-	0.5315	53.15%
Glucocorticoid receptor binding	+	0.7112	71.12%
Aromatase binding	+	0.6628	66.28%
PPAR gamma	+	0.6208	62.08%
Honey bee toxicity	-	0.7732	77.32%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9934	99.34%

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	99.25%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.94%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.59%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.03%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	93.03%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.33%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.13%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.47%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.81%	95.56%
CHEMBL299	P17252	Protein kinase C alpha	88.83%	98.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.24%	82.69%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.13%	96.61%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.16%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.37%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	84.63%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.97%	99.23%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.70%	95.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.12%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.77%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.05%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	80.37%	92.50%

Plants that contains it

• Trixis grisebachii

Cross-Links

• PubChem: 14355443
• LOTUS: LTS0247368
• wikiData: Q105267112