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

Details

• Internal ID: 7dc2e2b1-6296-4150-b76d-5da5e4ab60dd
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [8-hydroxy-5-(3-hydroxy-3-methylbutanoyl)oxy-10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.01,6.02,13.010,15]hexadec-2-en-14-yl] 3-acetyloxy-2-methylbutanoate
• SMILES (Canonical): CC(C(C)OC(=O)C)C(=O)OC1C2CC34C5CC(C3C2(C(=O)OC1C4=COC5OC(=O)CC(C)(C)O)C)O
• SMILES (Isomeric): CC(C(C)OC(=O)C)C(=O)OC1C2CC34C5CC(C3C2(C(=O)OC1C4=COC5OC(=O)CC(C)(C)O)C)O
• InChI: InChI=1S/C27H36O11/c1-11(12(2)35-13(3)28)22(31)37-19-15-8-27-14-7-17(29)21(27)26(15,6)24(32)38-20(19)16(27)10-34-23(14)36-18(30)9-25(4,5)33/h10-12,14-15,17,19-21,23,29,33H,7-9H2,1-6H3
• InChI Key: VTJDQCOBISUPSR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₆O₁₁
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.22576196 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.38
• H-Bond Acceptor: 11
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9719	97.19%
Caco-2	-	0.7992	79.92%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7427	74.27%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.8108	81.08%
OATP1B3 inhibitior	+	0.8849	88.49%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7029	70.29%
P-glycoprotein inhibitior	+	0.6848	68.48%
P-glycoprotein substrate	+	0.6752	67.52%
CYP3A4 substrate	+	0.7118	71.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8563	85.63%
CYP3A4 inhibition	-	0.6344	63.44%
CYP2C9 inhibition	-	0.8716	87.16%
CYP2C19 inhibition	-	0.9084	90.84%
CYP2D6 inhibition	-	0.9484	94.84%
CYP1A2 inhibition	-	0.8901	89.01%
CYP2C8 inhibition	+	0.5149	51.49%
CYP inhibitory promiscuity	-	0.9019	90.19%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5009	50.09%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9242	92.42%
Skin irritation	+	0.5465	54.65%
Skin corrosion	-	0.9318	93.18%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4611	46.11%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.6053	60.53%
skin sensitisation	-	0.8118	81.18%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.5583	55.83%
Acute Oral Toxicity (c)	I	0.7143	71.43%
Estrogen receptor binding	+	0.7141	71.41%
Androgen receptor binding	+	0.6743	67.43%
Thyroid receptor binding	-	0.5112	51.12%
Glucocorticoid receptor binding	+	0.6727	67.27%
Aromatase binding	+	0.6177	61.77%
PPAR gamma	+	0.6620	66.20%
Honey bee toxicity	-	0.7192	71.92%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9907	99.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.39%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.18%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.58%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.25%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.84%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.69%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.29%	97.14%
CHEMBL2996	Q05655	Protein kinase C delta	89.17%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.84%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.66%	94.73%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.66%	82.69%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.38%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.34%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.74%	94.45%
CHEMBL299	P17252	Protein kinase C alpha	86.70%	98.03%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.25%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.93%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.34%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.39%	93.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.98%	96.77%
CHEMBL5028	O14672	ADAM10	81.73%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.93%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	80.44%	91.19%

Plants that contains it

• Trixis grisebachii

Cross-Links

• PubChem: 14355451
• LOTUS: LTS0011302
• wikiData: Q105292768