(5R,6R,7S)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-5,6-diol

Details

• Internal ID: 0a1e1cb8-2dd2-49e7-ae21-8facdad0192d
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (5R,6R,7S)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-5,6-diol
• InChI: InChI=1S/C15H18O3/c1-7(2)12-9-4-8(3)5-11-13(9)10(6-18-11)14(16)15(12)17/h4-7,12,14-17H,1-3H3/t12-,14+,15+/m0/s1
• InChI Key: MINGOCHWARMETQ-NWANDNLSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 53.60 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9845	98.45%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6276	62.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9170	91.70%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8096	80.96%
P-glycoprotein inhibitior	-	0.8669	86.69%
P-glycoprotein substrate	-	0.8745	87.45%
CYP3A4 substrate	-	0.5452	54.52%
CYP2C9 substrate	-	0.5875	58.75%
CYP2D6 substrate	-	0.6831	68.31%
CYP3A4 inhibition	-	0.9540	95.40%
CYP2C9 inhibition	-	0.7993	79.93%
CYP2C19 inhibition	-	0.7611	76.11%
CYP2D6 inhibition	-	0.9058	90.58%
CYP1A2 inhibition	+	0.8052	80.52%
CYP2C8 inhibition	-	0.8407	84.07%
CYP inhibitory promiscuity	+	0.5563	55.63%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9008	90.08%
Carcinogenicity (trinary)	Non-required	0.3718	37.18%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.9176	91.76%
Skin irritation	-	0.7285	72.85%
Skin corrosion	-	0.9526	95.26%
Ames mutagenesis	+	0.5063	50.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.5504	55.04%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.7181	71.81%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7920	79.20%
Acute Oral Toxicity (c)	III	0.5338	53.38%
Estrogen receptor binding	-	0.7265	72.65%
Androgen receptor binding	+	0.5867	58.67%
Thyroid receptor binding	-	0.5588	55.88%
Glucocorticoid receptor binding	-	0.7678	76.78%
Aromatase binding	-	0.6252	62.52%
PPAR gamma	+	0.5325	53.25%
Honey bee toxicity	-	0.8587	85.87%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9338	93.38%

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	92.25%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.06%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.31%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.71%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.73%	85.14%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.97%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	83.16%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.88%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.71%	95.56%

Plants that contains it

• Thespesia populnea

Cross-Links

• PubChem: 102395448
• LOTUS: LTS0204484
• wikiData: Q105165097