[2,3,3a-Trihydroxy-6,6-dimethyl-1a-(3-methylbut-3-en-1-ynyl)-2,3,4,5,7a,7b-hexahydrooxireno[2,3-h]chromen-5-yl] acetate

Details

• Internal ID: 60544286-cb4e-4e8e-a0bd-2788e6870e63
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: [2,3,3a-trihydroxy-6,6-dimethyl-1a-(3-methylbut-3-en-1-ynyl)-2,3,4,5,7a,7b-hexahydrooxireno[2,3-h]chromen-5-yl] acetate
• InChI: InChI=1S/C18H24O7/c1-9(2)6-7-18-13(21)12(20)17(22)8-11(23-10(3)19)16(4,5)24-14(17)15(18)25-18/h11-15,20-22H,1,8H2,2-5H3
• InChI Key: YEVXWXYWRGCTIU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₇
• Molecular Weight: 352.40 g/mol
• Exact Mass: 352.15220310 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): -0.33
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8489	84.89%
Caco-2	-	0.6997	69.97%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5257	52.57%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.9052	90.52%
OATP1B3 inhibitior	+	0.9343	93.43%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8465	84.65%
P-glycoprotein inhibitior	-	0.7229	72.29%
P-glycoprotein substrate	-	0.7939	79.39%
CYP3A4 substrate	+	0.6537	65.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8612	86.12%
CYP3A4 inhibition	-	0.5300	53.00%
CYP2C9 inhibition	-	0.8334	83.34%
CYP2C19 inhibition	-	0.7775	77.75%
CYP2D6 inhibition	-	0.8981	89.81%
CYP1A2 inhibition	-	0.8480	84.80%
CYP2C8 inhibition	-	0.6907	69.07%
CYP inhibitory promiscuity	-	0.8911	89.11%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6020	60.20%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.9673	96.73%
Skin irritation	-	0.6541	65.41%
Skin corrosion	-	0.9096	90.96%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6769	67.69%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.7452	74.52%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.8404	84.04%
Acute Oral Toxicity (c)	III	0.5291	52.91%
Estrogen receptor binding	+	0.8075	80.75%
Androgen receptor binding	+	0.6266	62.66%
Thyroid receptor binding	+	0.6936	69.36%
Glucocorticoid receptor binding	+	0.5971	59.71%
Aromatase binding	+	0.6997	69.97%
PPAR gamma	+	0.6940	69.40%
Honey bee toxicity	-	0.6638	66.38%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5705	57.05%
Fish aquatic toxicity	+	0.9523	95.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.06%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.66%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.50%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	89.39%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.05%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.42%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.77%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.59%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.40%	92.94%
CHEMBL2581	P07339	Cathepsin D	81.38%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.81%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162847181
• LOTUS: LTS0020722
• wikiData: Q104201626