[9-(1,3-benzodioxol-5-yl)-9-hydroxy-7,8-dimethyl-7,8-dihydro-6H-benzo[g][1,3]benzodioxol-6-yl] acetate

Details

• Internal ID: 60906864-e742-423f-830a-4bbbe72bf599
• Taxonomy: Lignans, neolignans and related compounds > Aryltetralin lignans
• IUPAC Name: [9-(1,3-benzodioxol-5-yl)-9-hydroxy-7,8-dimethyl-7,8-dihydro-6H-benzo[g][1,3]benzodioxol-6-yl] acetate
• InChI: InChI=1S/C22H22O7/c1-11-12(2)22(24,14-4-6-16-18(8-14)27-9-25-16)19-15(20(11)29-13(3)23)5-7-17-21(19)28-10-26-17/h4-8,11-12,20,24H,9-10H2,1-3H3
• InChI Key: LWGQAENPDGXGNI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₂O₇
• Molecular Weight: 398.40 g/mol
• Exact Mass: 398.13655304 g/mol
• Topological Polar Surface Area (TPSA): 83.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.27
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9846	98.46%
Caco-2	+	0.5449	54.49%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7918	79.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9199	91.99%
OATP1B3 inhibitior	+	0.9335	93.35%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9278	92.78%
P-glycoprotein inhibitior	+	0.6830	68.30%
P-glycoprotein substrate	-	0.7832	78.32%
CYP3A4 substrate	+	0.5859	58.59%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8649	86.49%
CYP3A4 inhibition	+	0.7416	74.16%
CYP2C9 inhibition	+	0.7604	76.04%
CYP2C19 inhibition	+	0.7438	74.38%
CYP2D6 inhibition	-	0.8769	87.69%
CYP1A2 inhibition	-	0.8541	85.41%
CYP2C8 inhibition	-	0.7860	78.60%
CYP inhibitory promiscuity	+	0.7438	74.38%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.3762	37.62%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9440	94.40%
Skin irritation	-	0.8105	81.05%
Skin corrosion	-	0.9657	96.57%
Ames mutagenesis	+	0.5246	52.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6103	61.03%
Micronuclear	+	0.8174	81.74%
Hepatotoxicity	+	0.5181	51.81%
skin sensitisation	-	0.7803	78.03%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.6496	64.96%
Acute Oral Toxicity (c)	III	0.6117	61.17%
Estrogen receptor binding	+	0.8515	85.15%
Androgen receptor binding	+	0.7835	78.35%
Thyroid receptor binding	+	0.6634	66.34%
Glucocorticoid receptor binding	+	0.8722	87.22%
Aromatase binding	+	0.5416	54.16%
PPAR gamma	+	0.7688	76.88%
Honey bee toxicity	-	0.7264	72.64%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5755	57.55%
Fish aquatic toxicity	+	0.9776	97.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.00%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.72%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	97.26%	94.80%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.68%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.29%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.72%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.25%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.01%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.09%	92.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.43%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.17%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.20%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.41%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.55%	100.00%
CHEMBL2535	P11166	Glucose transporter	80.26%	98.75%

Plants that contains it

• Virola sebifera

Cross-Links

• PubChem: 162820505
• LOTUS: LTS0246923
• wikiData: Q104171389