(+)-Homononactyl nonactate

Details

• Internal ID: 8958d191-77c2-4110-895b-3d035a459266
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: (2R)-2-[(2R,5S)-5-[(2S)-2-[(2S)-2-[(2S,5R)-5-[(2R)-2-hydroxypropyl]oxolan-2-yl]propanoyl]oxybutyl]oxolan-2-yl]propanoic acid
• InChI: InChI=1S/C21H36O7/c1-5-15(11-17-7-8-18(27-17)13(3)20(23)24)28-21(25)14(4)19-9-6-16(26-19)10-12(2)22/h12-19,22H,5-11H2,1-4H3,(H,23,24)/t12-,13-,14+,15+,16-,17+,18-,19+/m1/s1
• InChI Key: LAHVNDBOZVIZMO-AKSSTEKGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₆O₇
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.24610348 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.92
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9251	92.51%
Caco-2	-	0.6454	64.54%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7357	73.57%
OATP2B1 inhibitior	-	0.7208	72.08%
OATP1B1 inhibitior	+	0.8940	89.40%
OATP1B3 inhibitior	+	0.9171	91.71%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7677	76.77%
P-glycoprotein inhibitior	-	0.5538	55.38%
P-glycoprotein substrate	-	0.8781	87.81%
CYP3A4 substrate	+	0.5359	53.59%
CYP2C9 substrate	+	0.5969	59.69%
CYP2D6 substrate	-	0.8729	87.29%
CYP3A4 inhibition	-	0.5219	52.19%
CYP2C9 inhibition	-	0.8103	81.03%
CYP2C19 inhibition	-	0.8084	80.84%
CYP2D6 inhibition	-	0.9219	92.19%
CYP1A2 inhibition	-	0.7896	78.96%
CYP2C8 inhibition	-	0.8300	83.00%
CYP inhibitory promiscuity	-	0.9028	90.28%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6802	68.02%
Eye corrosion	-	0.9418	94.18%
Eye irritation	-	0.8861	88.61%
Skin irritation	-	0.7521	75.21%
Skin corrosion	-	0.9312	93.12%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6105	61.05%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5343	53.43%
skin sensitisation	-	0.9197	91.97%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.6530	65.30%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.4818	48.18%
Acute Oral Toxicity (c)	III	0.5530	55.30%
Estrogen receptor binding	+	0.8113	81.13%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5745	57.45%
Glucocorticoid receptor binding	+	0.7603	76.03%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5655	56.55%
Honey bee toxicity	-	0.9282	92.82%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9162	91.62%

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	95.52%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.40%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.34%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.32%	96.38%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.53%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.65%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.37%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.62%	96.47%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.78%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.10%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	84.62%	92.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.86%	82.50%
CHEMBL221	P23219	Cyclooxygenase-1	83.43%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	82.57%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.50%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585994
• LOTUS: LTS0255785
• wikiData: Q77496548