9-Hydroxy-1-(methoxymethyl)-5,6-dimethyl-1,3a,4,5,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione

Details

• Internal ID: e9cdf2e5-1c84-4a0c-b835-72adb6b67575
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 9-hydroxy-1-(methoxymethyl)-5,6-dimethyl-1,3a,4,5,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione
• InChI: InChI=1S/C16H22O5/c1-7-4-12-14(10(6-20-3)16(19)21-12)15(18)9-5-11(17)8(2)13(7)9/h7,9-10,12,14-15,18H,4-6H2,1-3H3
• InChI Key: BTQVKYAQRLHKAN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₅
• Molecular Weight: 294.34 g/mol
• Exact Mass: 294.14672380 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 1.10
• H-Bond Acceptor: 5
• 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	+	0.9880	98.80%
Caco-2	+	0.5364	53.64%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6520	65.20%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.8733	87.33%
OATP1B3 inhibitior	+	0.8914	89.14%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7684	76.84%
P-glycoprotein inhibitior	-	0.8241	82.41%
P-glycoprotein substrate	-	0.7234	72.34%
CYP3A4 substrate	+	0.6097	60.97%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8938	89.38%
CYP3A4 inhibition	-	0.7264	72.64%
CYP2C9 inhibition	-	0.7746	77.46%
CYP2C19 inhibition	-	0.8511	85.11%
CYP2D6 inhibition	-	0.9419	94.19%
CYP1A2 inhibition	-	0.5295	52.95%
CYP2C8 inhibition	-	0.8122	81.22%
CYP inhibitory promiscuity	-	0.9296	92.96%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6289	62.89%
Eye corrosion	-	0.9775	97.75%
Eye irritation	-	0.9261	92.61%
Skin irritation	-	0.7207	72.07%
Skin corrosion	-	0.9457	94.57%
Ames mutagenesis	-	0.5554	55.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6409	64.09%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.5073	50.73%
skin sensitisation	-	0.8358	83.58%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.6366	63.66%
Acute Oral Toxicity (c)	II	0.3927	39.27%
Estrogen receptor binding	-	0.5290	52.90%
Androgen receptor binding	+	0.5766	57.66%
Thyroid receptor binding	-	0.5413	54.13%
Glucocorticoid receptor binding	-	0.4883	48.83%
Aromatase binding	-	0.8895	88.95%
PPAR gamma	-	0.6845	68.45%
Honey bee toxicity	-	0.7947	79.47%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9484	94.84%

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	98.60%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.05%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.49%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.92%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.22%	95.56%
CHEMBL2581	P07339	Cathepsin D	82.25%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.12%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.11%	94.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.35%	86.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.00%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163022886
• LOTUS: LTS0040840
• wikiData: Q104945803