7-Oxootobain

Details

• Internal ID: a938c974-2eda-4cfc-b820-b80e22312bff
• Taxonomy: Lignans, neolignans and related compounds > Aryltetralin lignans
• IUPAC Name: 9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-8,9-dihydro-7H-benzo[g][1,3]benzodioxol-6-one
• InChI: InChI=1S/C20H18O5/c1-10-11(2)19(21)13-4-6-15-20(25-9-23-15)18(13)17(10)12-3-5-14-16(7-12)24-8-22-14/h3-7,10-11,17H,8-9H2,1-2H3
• InChI Key: ZTOORMQTJNUZOQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₅
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.11542367 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.74
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 7-Oxootobain

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	+	0.7339	73.39%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7856	78.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9040	90.40%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9124	91.24%
P-glycoprotein inhibitior	-	0.4580	45.80%
P-glycoprotein substrate	-	0.9079	90.79%
CYP3A4 substrate	+	0.5181	51.81%
CYP2C9 substrate	-	0.6009	60.09%
CYP2D6 substrate	-	0.8507	85.07%
CYP3A4 inhibition	+	0.8643	86.43%
CYP2C9 inhibition	+	0.9298	92.98%
CYP2C19 inhibition	+	0.9228	92.28%
CYP2D6 inhibition	-	0.5199	51.99%
CYP1A2 inhibition	+	0.7739	77.39%
CYP2C8 inhibition	-	0.8839	88.39%
CYP inhibitory promiscuity	+	0.9132	91.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4257	42.57%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.9383	93.83%
Skin irritation	-	0.7167	71.67%
Skin corrosion	-	0.9518	95.18%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6697	66.97%
Micronuclear	+	0.7474	74.74%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.6379	63.79%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.7194	71.94%
Acute Oral Toxicity (c)	III	0.7143	71.43%
Estrogen receptor binding	+	0.8538	85.38%
Androgen receptor binding	+	0.7870	78.70%
Thyroid receptor binding	-	0.4902	49.02%
Glucocorticoid receptor binding	+	0.8848	88.48%
Aromatase binding	+	0.6073	60.73%
PPAR gamma	+	0.6571	65.71%
Honey bee toxicity	-	0.8839	88.39%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9837	98.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	96.29%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.33%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.27%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.10%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.89%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	93.67%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.36%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.51%	89.00%
CHEMBL2039	P27338	Monoamine oxidase B	89.25%	92.51%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.68%	93.40%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	86.59%	82.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.50%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.14%	96.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.90%	86.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.90%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.89%	100.00%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	80.86%	80.96%

Plants that contains it

• Virola elongata

Cross-Links

• PubChem: 14462032
• LOTUS: LTS0055301
• wikiData: Q105383076