Sohiracillinone

Details

• Internal ID: de883e61-3ce5-468e-8429-905af51dac52
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (3S,4S)-4-acetyl-6,8-dihydroxy-5,7-dimethyl-3-[(E)-prop-1-enyl]-3,4-dihydro-2H-naphthalen-1-one
• SMILES (Canonical): CC=CC1CC(=O)C2=C(C(=C(C(=C2C1C(=O)C)C)O)C)O
• SMILES (Isomeric): C/C=C/[C@@H]1CC(=O)C2=C(C(=C(C(=C2[C@H]1C(=O)C)C)O)C)O
• InChI: InChI=1S/C17H20O4/c1-5-6-11-7-12(19)15-13(14(11)10(4)18)8(2)16(20)9(3)17(15)21/h5-6,11,14,20-21H,7H2,1-4H3/b6-5+/t11-,14+/m1/s1
• InChI Key: MXEOTFNAIHNBDL-RPHDQRHUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₄
• Molecular Weight: 288.34 g/mol
• Exact Mass: 288.13615911 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.17
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9778	97.78%
Caco-2	+	0.6010	60.10%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7453	74.53%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.8745	87.45%
OATP1B3 inhibitior	+	0.9434	94.34%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8553	85.53%
P-glycoprotein inhibitior	-	0.8941	89.41%
P-glycoprotein substrate	-	0.7714	77.14%
CYP3A4 substrate	-	0.5183	51.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8375	83.75%
CYP3A4 inhibition	+	0.7215	72.15%
CYP2C9 inhibition	+	0.5875	58.75%
CYP2C19 inhibition	-	0.6364	63.64%
CYP2D6 inhibition	-	0.7358	73.58%
CYP1A2 inhibition	+	0.8347	83.47%
CYP2C8 inhibition	-	0.9066	90.66%
CYP inhibitory promiscuity	+	0.6040	60.40%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8954	89.54%
Carcinogenicity (trinary)	Non-required	0.5706	57.06%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.7084	70.84%
Skin irritation	-	0.5817	58.17%
Skin corrosion	-	0.8819	88.19%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4895	48.95%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.7051	70.51%
skin sensitisation	-	0.5943	59.43%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7546	75.46%
Acute Oral Toxicity (c)	III	0.5320	53.20%
Estrogen receptor binding	+	0.5940	59.40%
Androgen receptor binding	+	0.5732	57.32%
Thyroid receptor binding	+	0.5539	55.39%
Glucocorticoid receptor binding	+	0.8452	84.52%
Aromatase binding	-	0.7460	74.60%
PPAR gamma	-	0.5216	52.16%
Honey bee toxicity	-	0.8638	86.38%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9819	98.19%

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	97.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.08%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.40%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.44%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.10%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.04%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.28%	90.71%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.10%	85.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.07%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	82.80%	91.19%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.47%	89.34%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.07%	93.04%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.82%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684080
• LOTUS: LTS0002119
• wikiData: Q105174022