(5R,7R,8R,10S)-5-hydroxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-11-one

Details

• Internal ID: 1b230eab-2540-43aa-a0b1-42ed7256e5ba
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (5R,7R,8R,10S)-5-hydroxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-11-one
• InChI: InChI=1S/C15H20O3/c1-7(2)9-5-12(16)11-6-18-15-13(11)10(9)4-8(3)14(15)17/h6-10,12,16H,4-5H2,1-3H3/t8-,9+,10+,12+/m0/s1
• InChI Key: IRUCCQNPZCEIEV-BTQIBKBOSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.30
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6229	62.29%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6297	62.97%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.9084	90.84%
OATP1B3 inhibitior	+	0.9505	95.05%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8970	89.70%
P-glycoprotein inhibitior	-	0.9149	91.49%
P-glycoprotein substrate	-	0.8424	84.24%
CYP3A4 substrate	+	0.5491	54.91%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.7821	78.21%
CYP3A4 inhibition	-	0.9044	90.44%
CYP2C9 inhibition	-	0.7771	77.71%
CYP2C19 inhibition	-	0.6577	65.77%
CYP2D6 inhibition	-	0.9156	91.56%
CYP1A2 inhibition	+	0.7806	78.06%
CYP2C8 inhibition	-	0.9341	93.41%
CYP inhibitory promiscuity	-	0.8438	84.38%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5233	52.33%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9605	96.05%
Skin irritation	-	0.6415	64.15%
Skin corrosion	-	0.9391	93.91%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6653	66.53%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5533	55.33%
skin sensitisation	-	0.6276	62.76%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.8557	85.57%
Acute Oral Toxicity (c)	III	0.5848	58.48%
Estrogen receptor binding	-	0.7225	72.25%
Androgen receptor binding	+	0.7493	74.93%
Thyroid receptor binding	-	0.5491	54.91%
Glucocorticoid receptor binding	+	0.6206	62.06%
Aromatase binding	-	0.7808	78.08%
PPAR gamma	-	0.6658	66.58%
Honey bee toxicity	-	0.8731	87.31%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9703	97.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.32%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.03%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.18%	90.71%
CHEMBL2581	P07339	Cathepsin D	89.86%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.02%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.88%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.85%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.85%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.71%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.99%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102090463
• LOTUS: LTS0250331
• wikiData: Q105119174