9,10-Dihydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one

Details

• Internal ID: 67451a21-66f7-4eec-927d-d6bbfe69da06
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: 9,10-dihydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one
• SMILES (Canonical): CC1C2CC(C(C13C(O2)C(=C)OC3=O)O)O
• SMILES (Isomeric): CC1C2CC(C(C13C(O2)C(=C)OC3=O)O)O
• InChI: InChI=1S/C11H14O5/c1-4-7-3-6(12)8(13)11(4)9(16-7)5(2)15-10(11)14/h4,6-9,12-13H,2-3H2,1H3
• InChI Key: WEYVNBPVWCXGFX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₅
• Molecular Weight: 226.23 g/mol
• Exact Mass: 226.08412354 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -0.43
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9794	97.94%
Caco-2	-	0.8238	82.38%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5960	59.60%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.9138	91.38%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9624	96.24%
P-glycoprotein inhibitior	-	0.9289	92.89%
P-glycoprotein substrate	-	0.8928	89.28%
CYP3A4 substrate	+	0.5263	52.63%
CYP2C9 substrate	-	0.7932	79.32%
CYP2D6 substrate	-	0.8153	81.53%
CYP3A4 inhibition	-	0.8738	87.38%
CYP2C9 inhibition	-	0.9417	94.17%
CYP2C19 inhibition	-	0.8644	86.44%
CYP2D6 inhibition	-	0.9448	94.48%
CYP1A2 inhibition	-	0.8852	88.52%
CYP2C8 inhibition	-	0.9581	95.81%
CYP inhibitory promiscuity	-	0.9714	97.14%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5170	51.70%
Eye corrosion	-	0.9733	97.33%
Eye irritation	-	0.8479	84.79%
Skin irritation	-	0.5555	55.55%
Skin corrosion	-	0.8170	81.70%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7738	77.38%
Micronuclear	-	0.5541	55.41%
Hepatotoxicity	+	0.6783	67.83%
skin sensitisation	-	0.7193	71.93%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.6623	66.23%
Acute Oral Toxicity (c)	III	0.4107	41.07%
Estrogen receptor binding	+	0.5286	52.86%
Androgen receptor binding	-	0.5240	52.40%
Thyroid receptor binding	-	0.5678	56.78%
Glucocorticoid receptor binding	-	0.6877	68.77%
Aromatase binding	-	0.7138	71.38%
PPAR gamma	-	0.6546	65.46%
Honey bee toxicity	-	0.8616	86.16%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9000	90.00%

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	94.20%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.16%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.06%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.57%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.18%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.99%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.68%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.48%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.68%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.67%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.84%	100.00%
CHEMBL2581	P07339	Cathepsin D	80.05%	98.95%

Plants that contains it

• Carpobrotus edulis

Cross-Links

• PubChem: 73837028
• LOTUS: LTS0002048
• wikiData: Q104200159