1,7,8-Trihydroxy-5,5,9-trimethyl-12-oxatricyclo[7.3.0.03,6]dodecan-2-one

Details

• Internal ID: 12a6ed0d-e79b-4779-914d-10733e47f2b2
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: 1,7,8-trihydroxy-5,5,9-trimethyl-12-oxatricyclo[7.3.0.03,6]dodecan-2-one
• InChI: InChI=1S/C14H22O5/c1-12(2)6-7-8(12)9(15)11(17)13(3)4-5-19-14(13,18)10(7)16/h7-9,11,15,17-18H,4-6H2,1-3H3
• InChI Key: XAXLYDJEDDEAQZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₅
• Molecular Weight: 270.32 g/mol
• Exact Mass: 270.14672380 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.07
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8136	81.36%
Caco-2	+	0.5840	58.40%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6367	63.67%
OATP2B1 inhibitior	-	0.8443	84.43%
OATP1B1 inhibitior	+	0.9109	91.09%
OATP1B3 inhibitior	+	0.9447	94.47%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7377	73.77%
P-glycoprotein inhibitior	-	0.9141	91.41%
P-glycoprotein substrate	-	0.9100	91.00%
CYP3A4 substrate	+	0.6134	61.34%
CYP2C9 substrate	-	0.6245	62.45%
CYP2D6 substrate	-	0.8205	82.05%
CYP3A4 inhibition	-	0.8251	82.51%
CYP2C9 inhibition	-	0.7684	76.84%
CYP2C19 inhibition	-	0.8151	81.51%
CYP2D6 inhibition	-	0.9412	94.12%
CYP1A2 inhibition	-	0.6457	64.57%
CYP2C8 inhibition	-	0.9310	93.10%
CYP inhibitory promiscuity	-	0.9701	97.01%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5670	56.70%
Eye corrosion	-	0.9818	98.18%
Eye irritation	-	0.9625	96.25%
Skin irritation	-	0.6543	65.43%
Skin corrosion	-	0.8602	86.02%
Ames mutagenesis	-	0.6837	68.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7651	76.51%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.6012	60.12%
skin sensitisation	-	0.8441	84.41%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5275	52.75%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.7707	77.07%
Acute Oral Toxicity (c)	III	0.5778	57.78%
Estrogen receptor binding	-	0.4802	48.02%
Androgen receptor binding	+	0.6509	65.09%
Thyroid receptor binding	-	0.6202	62.02%
Glucocorticoid receptor binding	-	0.6057	60.57%
Aromatase binding	-	0.6618	66.18%
PPAR gamma	-	0.7200	72.00%
Honey bee toxicity	-	0.9225	92.25%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5137	51.37%
Fish aquatic toxicity	+	0.7212	72.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.84%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.35%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.21%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.61%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.70%	100.00%
CHEMBL2581	P07339	Cathepsin D	87.58%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.14%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.29%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.88%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.87%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.00%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.11%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162910926
• LOTUS: LTS0151645
• wikiData: Q105324191