2-Hydroxy-3-methyl-10-propyl-7,13-dioxatetracyclo[7.5.2.01,11.05,9]hexadecane-6,8,12,14-tetrone

Details

• Internal ID: d47ba499-a3bd-458c-b209-dd695da88b5e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: 2-hydroxy-3-methyl-10-propyl-7,13-dioxatetracyclo[7.5.2.01,11.05,9]hexadecane-6,8,12,14-tetrone
• SMILES (Canonical): CCCC1C2C(=O)OC(=O)C23CCC14C(CC(C3O)C)C(=O)OC4=O
• SMILES (Isomeric): CCCC1C2C(=O)OC(=O)C23CCC14C(CC(C3O)C)C(=O)OC4=O
• InChI: InChI=1S/C18H22O7/c1-3-4-9-11-14(21)25-16(23)18(11)6-5-17(9)10(7-8(2)12(18)19)13(20)24-15(17)22/h8-12,19H,3-7H2,1-2H3
• InChI Key: FQGPVVLWZKYVBX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₇
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.13655304 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 0.97
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9610	96.10%
Caco-2	+	0.6378	63.78%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7832	78.32%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8939	89.39%
OATP1B3 inhibitior	+	0.9106	91.06%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8304	83.04%
P-glycoprotein inhibitior	-	0.7562	75.62%
P-glycoprotein substrate	-	0.7001	70.01%
CYP3A4 substrate	+	0.5450	54.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8054	80.54%
CYP3A4 inhibition	-	0.6704	67.04%
CYP2C9 inhibition	-	0.8224	82.24%
CYP2C19 inhibition	-	0.8693	86.93%
CYP2D6 inhibition	-	0.9481	94.81%
CYP1A2 inhibition	-	0.8314	83.14%
CYP2C8 inhibition	-	0.8716	87.16%
CYP inhibitory promiscuity	-	0.9412	94.12%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.5948	59.48%
Eye corrosion	-	0.9784	97.84%
Eye irritation	-	0.9433	94.33%
Skin irritation	-	0.6284	62.84%
Skin corrosion	-	0.8196	81.96%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7746	77.46%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5182	51.82%
skin sensitisation	-	0.8416	84.16%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.4887	48.87%
Acute Oral Toxicity (c)	III	0.4566	45.66%
Estrogen receptor binding	+	0.8387	83.87%
Androgen receptor binding	+	0.7041	70.41%
Thyroid receptor binding	+	0.6145	61.45%
Glucocorticoid receptor binding	+	0.6437	64.37%
Aromatase binding	-	0.6296	62.96%
PPAR gamma	+	0.5785	57.85%
Honey bee toxicity	-	0.8830	88.30%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5168	51.68%
Fish aquatic toxicity	+	0.9787	97.87%

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	98.05%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.18%	97.09%
CHEMBL2581	P07339	Cathepsin D	93.12%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.46%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.07%	91.11%
CHEMBL299	P17252	Protein kinase C alpha	82.23%	98.03%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.29%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.29%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.85%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.33%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162984554
• LOTUS: LTS0220033
• wikiData: Q104166676