Eleganketal A

Details

• Internal ID: 4fe83387-c51f-47e6-9585-a42c6bb214f1
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (3R)-4,5,5',6,6',7'-hexahydroxy-7,8'-dimethylspiro[1H-2-benzofuran-3,3'-1H-isochromene]-4'-one
• SMILES (Canonical): CC1=C2COC3(C4=C(C(=C(C(=C4CO3)C)O)O)O)C(=O)C2=C(C(=C1O)O)O
• SMILES (Isomeric): CC1=C2CO[C@]3(C4=C(C(=C(C(=C4CO3)C)O)O)O)C(=O)C2=C(C(=C1O)O)O
• InChI: InChI=1S/C18H16O9/c1-5-7-3-26-18(17(25)9(7)13(21)15(23)11(5)19)10-8(4-27-18)6(2)12(20)16(24)14(10)22/h19-24H,3-4H2,1-2H3/t18-/m0/s1
• InChI Key: NRYXVYOFLNWMAZ-SFHVURJKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₉
• Molecular Weight: 376.30 g/mol
• Exact Mass: 376.07943208 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.63
• H-Bond Acceptor: 9
• H-Bond Donor: 6
• Rotatable Bonds: 0

Synonyms

• DTXSID601043615
• 1618091-96-5

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6491	64.91%
Caco-2	-	0.5450	54.50%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7079	70.79%
OATP2B1 inhibitior	-	0.5687	56.87%
OATP1B1 inhibitior	+	0.9092	90.92%
OATP1B3 inhibitior	+	0.9602	96.02%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6976	69.76%
P-glycoprotein inhibitior	-	0.8813	88.13%
P-glycoprotein substrate	-	0.8748	87.48%
CYP3A4 substrate	+	0.5214	52.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8520	85.20%
CYP3A4 inhibition	-	0.7700	77.00%
CYP2C9 inhibition	-	0.8107	81.07%
CYP2C19 inhibition	-	0.7252	72.52%
CYP2D6 inhibition	-	0.8783	87.83%
CYP1A2 inhibition	-	0.6617	66.17%
CYP2C8 inhibition	-	0.8700	87.00%
CYP inhibitory promiscuity	-	0.7433	74.33%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6476	64.76%
Eye corrosion	-	0.9907	99.07%
Eye irritation	+	0.7475	74.75%
Skin irritation	-	0.7549	75.49%
Skin corrosion	-	0.9384	93.84%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4682	46.82%
Micronuclear	+	0.5974	59.74%
Hepatotoxicity	+	0.7158	71.58%
skin sensitisation	-	0.8078	80.78%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.7604	76.04%
Acute Oral Toxicity (c)	III	0.5389	53.89%
Estrogen receptor binding	+	0.8488	84.88%
Androgen receptor binding	+	0.5303	53.03%
Thyroid receptor binding	-	0.4877	48.77%
Glucocorticoid receptor binding	+	0.7736	77.36%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6369	63.69%
Honey bee toxicity	-	0.9352	93.52%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9815	98.15%

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	97.22%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.98%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.93%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.80%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	86.78%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.19%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.60%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	84.18%	94.73%
CHEMBL4208	P20618	Proteasome component C5	83.32%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.65%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.39%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588028
• LOTUS: LTS0183874
• wikiData: Q105184920