Stenocarpoquinone B

Details

• Internal ID: 4e71dbc6-c7f2-402d-9552-492d0d16589a
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (2S)-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
• SMILES (Canonical): CC(C)(C1CC2=C(O1)C(=O)C3=CC=CC=C3C2=O)O
• SMILES (Isomeric): CC(C)([C@@H]1CC2=C(O1)C(=O)C3=CC=CC=C3C2=O)O
• InChI: InChI=1S/C15H14O4/c1-15(2,18)11-7-10-12(16)8-5-3-4-6-9(8)13(17)14(10)19-11/h3-6,11,18H,7H2,1-2H3/t11-/m0/s1
• InChI Key: JEXUSWQCJDSVMY-NSHDSACASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₄
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.08920892 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.88
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL226338

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.5240	52.40%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8266	82.66%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9453	94.53%
OATP1B3 inhibitior	+	0.9336	93.36%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8860	88.60%
P-glycoprotein inhibitior	-	0.9056	90.56%
P-glycoprotein substrate	-	0.9506	95.06%
CYP3A4 substrate	-	0.5131	51.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8241	82.41%
CYP3A4 inhibition	-	0.8631	86.31%
CYP2C9 inhibition	+	0.6595	65.95%
CYP2C19 inhibition	-	0.5677	56.77%
CYP2D6 inhibition	-	0.6902	69.02%
CYP1A2 inhibition	+	0.6108	61.08%
CYP2C8 inhibition	-	0.9323	93.23%
CYP inhibitory promiscuity	-	0.5176	51.76%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5244	52.44%
Eye corrosion	-	0.9805	98.05%
Eye irritation	+	0.8671	86.71%
Skin irritation	-	0.6636	66.36%
Skin corrosion	-	0.8980	89.80%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5303	53.03%
Micronuclear	-	0.5741	57.41%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.6009	60.09%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6553	65.53%
Acute Oral Toxicity (c)	III	0.4949	49.49%
Estrogen receptor binding	+	0.8906	89.06%
Androgen receptor binding	+	0.6611	66.11%
Thyroid receptor binding	-	0.5479	54.79%
Glucocorticoid receptor binding	-	0.6303	63.03%
Aromatase binding	-	0.5685	56.85%
PPAR gamma	+	0.7600	76.00%
Honey bee toxicity	-	0.9173	91.73%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9764	97.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.16%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	94.49%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.87%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.04%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.38%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.38%	93.65%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.80%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.18%	86.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.69%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.24%	89.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.03%	85.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.69%	94.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.60%	83.00%

Plants that contains it

• Avicennia alba
• Avicennia marina
• Stenocarpus salignus

Cross-Links

• PubChem: 44423355
• LOTUS: LTS0200104
• wikiData: Q105126490