Mycoversilin

Details

• Internal ID: 7579400d-207f-4892-9e79-135301f541b8
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
• IUPAC Name: 8,11-dimethyl-1,12-dihydropyrano[3,2-a]xanthene-1,5,6,9,10,12-hexol
• SMILES (Canonical): CC1=C2C(C3=C4C(C=COC4=C(C(=C3OC2=C(C(=C1O)O)C)O)O)O)O
• SMILES (Isomeric): CC1=C2C(C3=C4C(C=COC4=C(C(=C3OC2=C(C(=C1O)O)C)O)O)O)O
• InChI: InChI=1S/C18H16O8/c1-5-8-13(22)10-9-7(19)3-4-25-17(9)14(23)15(24)18(10)26-16(8)6(2)12(21)11(5)20/h3-4,7,13,19-24H,1-2H3
• InChI Key: CFHASEWULLWTPB-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₈
• Molecular Weight: 360.30 g/mol
• Exact Mass: 360.08451746 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 0

Synonyms

• 88527-18-8
• 8,11-dimethyl-1,12-dihydropyrano[3,2-a]xanthene-1,5,6,9,10,12-hexol
• 8,11-Dimethylpyrano(3,2-a)xanthene-1,5,6,9,10,12-hexol
• DTXSID401008215
• Pyrano(3,2-a)xanthene-1,5,6,9,10,12-hexol, 8,11-dimethyl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9373	93.73%
Caco-2	-	0.7670	76.70%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6137	61.37%
OATP2B1 inhibitior	-	0.5634	56.34%
OATP1B1 inhibitior	+	0.8227	82.27%
OATP1B3 inhibitior	+	0.9933	99.33%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8616	86.16%
P-glycoprotein inhibitior	-	0.8047	80.47%
P-glycoprotein substrate	-	0.8380	83.80%
CYP3A4 substrate	-	0.5113	51.13%
CYP2C9 substrate	-	0.5953	59.53%
CYP2D6 substrate	-	0.7298	72.98%
CYP3A4 inhibition	-	0.7300	73.00%
CYP2C9 inhibition	-	0.6459	64.59%
CYP2C19 inhibition	-	0.6577	65.77%
CYP2D6 inhibition	-	0.8250	82.50%
CYP1A2 inhibition	+	0.8195	81.95%
CYP2C8 inhibition	-	0.6231	62.31%
CYP inhibitory promiscuity	+	0.5624	56.24%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5454	54.54%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.5249	52.49%
Skin irritation	-	0.5839	58.39%
Skin corrosion	-	0.9006	90.06%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6119	61.19%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.6422	64.22%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8697	86.97%
Acute Oral Toxicity (c)	II	0.4437	44.37%
Estrogen receptor binding	+	0.7515	75.15%
Androgen receptor binding	+	0.5601	56.01%
Thyroid receptor binding	+	0.6993	69.93%
Glucocorticoid receptor binding	+	0.8280	82.80%
Aromatase binding	-	0.5149	51.49%
PPAR gamma	+	0.6972	69.72%
Honey bee toxicity	-	0.8768	87.68%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9505	95.05%

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	92.71%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.28%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.25%	93.65%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.77%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	84.75%	91.49%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.89%	95.58%
CHEMBL3401	O75469	Pregnane X receptor	82.28%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.82%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.89%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.84%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3036427
• LOTUS: LTS0071218
• wikiData: Q83004607