10-Hydroxy-6-methyl-3,7,12-trioxatricyclo[9.1.0.02,4]dodecan-8-one

Details

• Internal ID: b6f5f389-40db-463e-b2fc-b34ba070ecfa
• Taxonomy: Organoheterocyclic compounds > Lactones
• IUPAC Name: 10-hydroxy-6-methyl-3,7,12-trioxatricyclo[9.1.0.02,4]dodecan-8-one
• InChI: InChI=1S/C10H14O5/c1-4-2-6-9(14-6)10-8(15-10)5(11)3-7(12)13-4/h4-6,8-11H,2-3H2,1H3
• InChI Key: BVFFUSVHPGHUFQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₅
• Molecular Weight: 214.21 g/mol
• Exact Mass: 214.08412354 g/mol
• Topological Polar Surface Area (TPSA): 71.60 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -0.39
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• AKOS040739482

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9695	96.95%
Caco-2	-	0.5659	56.59%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4664	46.64%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.9002	90.02%
OATP1B3 inhibitior	+	0.9476	94.76%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9585	95.85%
P-glycoprotein inhibitior	-	0.9497	94.97%
P-glycoprotein substrate	-	0.8894	88.94%
CYP3A4 substrate	-	0.5474	54.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8245	82.45%
CYP3A4 inhibition	-	0.8965	89.65%
CYP2C9 inhibition	-	0.9486	94.86%
CYP2C19 inhibition	-	0.9251	92.51%
CYP2D6 inhibition	-	0.9532	95.32%
CYP1A2 inhibition	-	0.7725	77.25%
CYP2C8 inhibition	-	0.9762	97.62%
CYP inhibitory promiscuity	-	0.9945	99.45%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6142	61.42%
Eye corrosion	-	0.9053	90.53%
Eye irritation	-	0.7111	71.11%
Skin irritation	-	0.5772	57.72%
Skin corrosion	-	0.8609	86.09%
Ames mutagenesis	+	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8215	82.15%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.8087	80.87%
skin sensitisation	-	0.7696	76.96%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.6747	67.47%
Acute Oral Toxicity (c)	III	0.5664	56.64%
Estrogen receptor binding	-	0.7900	79.00%
Androgen receptor binding	-	0.7717	77.17%
Thyroid receptor binding	+	0.5177	51.77%
Glucocorticoid receptor binding	+	0.5854	58.54%
Aromatase binding	-	0.7212	72.12%
PPAR gamma	-	0.6356	63.56%
Honey bee toxicity	-	0.8320	83.20%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.7187	71.87%

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	92.93%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	87.20%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.90%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.77%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.54%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.72%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.30%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.26%	90.71%
CHEMBL2581	P07339	Cathepsin D	82.49%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.84%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.64%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74333830
• LOTUS: LTS0248319
• wikiData: Q104086350