2H-Oxireno[g][2]benzopyran-2,6,7-triol, 1a,3,5,6,7,7a-hexahydro-5-methyl-1a-(3-methyl-2-butenyl)-, (1aR,2S,5S,6R,7R,7aS)-rel-

Details

• Internal ID: 23b4c7c5-c1ce-427c-b7a8-241159a6c435
• Taxonomy: Organoheterocyclic compounds > Pyrans
• IUPAC Name: 5-methyl-1a-(3-methylbut-2-enyl)-2,3,5,6,7,7a-hexahydrooxireno[2,3-g]isochromene-2,6,7-triol
• InChI: InChI=1S/C15H22O5/c1-7(2)4-5-15-13(18)9-6-19-8(3)11(16)10(9)12(17)14(15)20-15/h4,8,11-14,16-18H,5-6H2,1-3H3
• InChI Key: ICHJNTDKHBXTFN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₅
• Molecular Weight: 282.33 g/mol
• Exact Mass: 282.14672380 g/mol
• Topological Polar Surface Area (TPSA): 82.50 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): 0.29
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• 2H-Oxireno[g][2]benzopyran-2,6,7-triol, 1a,3,5,6,7,7a-hexahydro-5-methyl-1a-(3-methyl-2-butenyl)-, (1aR,2S,5S,6R,7R,7aS)-rel-
• DTXSID501103800
• 1a,3,5,6,7,7a-Hexahydro-5-methyl-1a-(3-methyl-2-butenyl)-2H-oxireno[g][2]benzopyran-2,6,7-triol, 9CI

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9406	94.06%
Caco-2	-	0.7165	71.65%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6831	68.31%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9118	91.18%
OATP1B3 inhibitior	+	0.9455	94.55%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7917	79.17%
P-glycoprotein inhibitior	-	0.9229	92.29%
P-glycoprotein substrate	-	0.6423	64.23%
CYP3A4 substrate	+	0.5157	51.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6878	68.78%
CYP3A4 inhibition	-	0.9703	97.03%
CYP2C9 inhibition	-	0.8362	83.62%
CYP2C19 inhibition	-	0.8127	81.27%
CYP2D6 inhibition	-	0.8941	89.41%
CYP1A2 inhibition	-	0.8331	83.31%
CYP2C8 inhibition	-	0.8174	81.74%
CYP inhibitory promiscuity	-	0.7875	78.75%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6983	69.83%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.9274	92.74%
Skin irritation	-	0.7054	70.54%
Skin corrosion	-	0.9297	92.97%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6683	66.83%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.5896	58.96%
skin sensitisation	-	0.7650	76.50%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.6268	62.68%
Acute Oral Toxicity (c)	I	0.4126	41.26%
Estrogen receptor binding	-	0.6096	60.96%
Androgen receptor binding	-	0.5467	54.67%
Thyroid receptor binding	-	0.5131	51.31%
Glucocorticoid receptor binding	+	0.6008	60.08%
Aromatase binding	-	0.5863	58.63%
PPAR gamma	+	0.6736	67.36%
Honey bee toxicity	-	0.8811	88.11%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8487	84.87%

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	95.53%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	91.52%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.66%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.26%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	88.43%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.75%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.04%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.64%	92.94%
CHEMBL3401	O75469	Pregnane X receptor	83.45%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.84%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85503029
• LOTUS: LTS0100597
• wikiData: Q104168624