(-)-Mycousnine

Details

• Internal ID: acdeda2c-1cea-4048-9bf9-c28f8a935e00
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Acetophenones
• IUPAC Name: (4aR,9bS)-2,6-diacetyl-1,7,9-trihydroxy-4a-methoxy-8,9b-dimethyl-4H-dibenzofuran-3-one
• SMILES (Canonical): CC1=C(C(=C2C(=C1O)C3(C(=C(C(=O)CC3(O2)OC)C(=O)C)O)C)C(=O)C)O
• SMILES (Isomeric): CC1=C(C(=C2C(=C1O)[C@]3(C(=C(C(=O)C[C@]3(O2)OC)C(=O)C)O)C)C(=O)C)O
• InChI: InChI=1S/C19H20O8/c1-7-14(23)12(9(3)21)16-13(15(7)24)18(4)17(25)11(8(2)20)10(22)6-19(18,26-5)27-16/h23-25H,6H2,1-5H3/t18-,19+/m0/s1
• InChI Key: HCSONWDCGXFSJK-RBUKOAKNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₈
• Molecular Weight: 376.40 g/mol
• Exact Mass: 376.11581759 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.98
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• 77480-55-8
• Mycousnine
• AKOS040755900

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9806	98.06%
Caco-2	+	0.5347	53.47%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6361	63.61%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.7803	78.03%
OATP1B3 inhibitior	+	0.9017	90.17%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.5816	58.16%
P-glycoprotein inhibitior	-	0.7814	78.14%
P-glycoprotein substrate	-	0.7334	73.34%
CYP3A4 substrate	+	0.6355	63.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8598	85.98%
CYP3A4 inhibition	-	0.6723	67.23%
CYP2C9 inhibition	-	0.5512	55.12%
CYP2C19 inhibition	-	0.7664	76.64%
CYP2D6 inhibition	-	0.8908	89.08%
CYP1A2 inhibition	+	0.6416	64.16%
CYP2C8 inhibition	-	0.6518	65.18%
CYP inhibitory promiscuity	+	0.7148	71.48%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Danger	0.4848	48.48%
Eye corrosion	-	0.9900	99.00%
Eye irritation	+	0.7435	74.35%
Skin irritation	-	0.6880	68.80%
Skin corrosion	-	0.9231	92.31%
Ames mutagenesis	-	0.5908	59.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.6576	65.76%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.5074	50.74%
skin sensitisation	-	0.7894	78.94%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.6288	62.88%
Acute Oral Toxicity (c)	II	0.3421	34.21%
Estrogen receptor binding	+	0.7916	79.16%
Androgen receptor binding	+	0.5738	57.38%
Thyroid receptor binding	-	0.5757	57.57%
Glucocorticoid receptor binding	-	0.4764	47.64%
Aromatase binding	-	0.5488	54.88%
PPAR gamma	+	0.6356	63.56%
Honey bee toxicity	-	0.8052	80.52%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9881	98.81%

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	98.34%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	92.92%	85.30%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.73%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.42%	89.00%
CHEMBL2581	P07339	Cathepsin D	86.92%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.89%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.75%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.61%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.40%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	84.21%	91.19%
CHEMBL4040	P28482	MAP kinase ERK2	83.98%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	83.98%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.86%	93.65%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.99%	82.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14760432
• LOTUS: LTS0239114
• wikiData: Q105025950