CID 10891770

Details

• Internal ID: 81794ba6-4735-4dda-aa69-eedab54c37b7
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: (1S,2R,3S,7S,9R,11S,12S,14R)-14-hydroxy-3,9,12-trimethyl-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione
• InChI: InChI=1S/C15H20O6/c1-6-5-19-13(18)11-9(6)15-4-8(20-14(15,3)21-11)7(2)10(16)12(15)17/h6-9,11-12,17H,4-5H2,1-3H3/t6-,7+,8+,9+,11+,12+,14-,15+/m1/s1
• InChI Key: HQXFOQULVCDQQO-LXVFBTDTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₆
• Molecular Weight: 296.31 g/mol
• Exact Mass: 296.12598835 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.27
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEBI:174821
• (1S,2R,3S,7S,9R,11S,12S,14R)-14-hydroxy-3,9,12-trimethyl-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9646	96.46%
Caco-2	-	0.5846	58.46%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7267	72.67%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9129	91.29%
OATP1B3 inhibitior	+	0.8788	87.88%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7864	78.64%
BSEP inhibitior	-	0.8123	81.23%
P-glycoprotein inhibitior	-	0.8337	83.37%
P-glycoprotein substrate	-	0.7338	73.38%
CYP3A4 substrate	+	0.6096	60.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8471	84.71%
CYP3A4 inhibition	-	0.9012	90.12%
CYP2C9 inhibition	-	0.9195	91.95%
CYP2C19 inhibition	-	0.9252	92.52%
CYP2D6 inhibition	-	0.9743	97.43%
CYP1A2 inhibition	-	0.8568	85.68%
CYP2C8 inhibition	-	0.8812	88.12%
CYP inhibitory promiscuity	-	0.9844	98.44%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6141	61.41%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.9247	92.47%
Skin irritation	-	0.7101	71.01%
Skin corrosion	-	0.8855	88.55%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6345	63.45%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8710	87.10%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.6011	60.11%
Acute Oral Toxicity (c)	III	0.3782	37.82%
Estrogen receptor binding	+	0.9254	92.54%
Androgen receptor binding	+	0.7463	74.63%
Thyroid receptor binding	+	0.5623	56.23%
Glucocorticoid receptor binding	+	0.6469	64.69%
Aromatase binding	-	0.6214	62.14%
PPAR gamma	-	0.5622	56.22%
Honey bee toxicity	-	0.7776	77.76%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9115	91.15%

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	97.27%	85.14%
CHEMBL2039	P27338	Monoamine oxidase B	96.32%	92.51%
CHEMBL1951	P21397	Monoamine oxidase A	94.02%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.54%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.68%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.41%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.30%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.79%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.52%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.68%	89.00%
CHEMBL2581	P07339	Cathepsin D	84.19%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.77%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.90%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.84%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.58%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10891770
• LOTUS: LTS0029242
• wikiData: Q104664623