7,9,13,15-Tetramethoxy-4,19-dioxapentacyclo[9.9.0.02,18.05,10.012,17]icosa-5,7,9,12,14,16-hexaene-8,14-diol

Details

• Internal ID: b1674bf1-248f-4d8c-a54e-ddb37301b359
• Taxonomy: Lignans, neolignans and related compounds > Aryltetralin lignans
• IUPAC Name: 7,9,13,15-tetramethoxy-4,19-dioxapentacyclo[9.9.0.02,18.05,10.012,17]icosa-5,7,9,12,14,16-hexaene-8,14-diol
• InChI: InChI=1S/C22H24O8/c1-25-13-5-9-16(21(27-3)18(13)23)15-10-7-30-20(9)11(10)8-29-12-6-14(26-2)19(24)22(28-4)17(12)15/h5-6,10-11,15,20,23-24H,7-8H2,1-4H3
• InChI Key: BLVHSYRLWIZCKW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₈
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.14711772 g/mol
• Topological Polar Surface Area (TPSA): 95.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.97
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9770	97.70%
Caco-2	+	0.6789	67.89%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7601	76.01%
OATP2B1 inhibitior	-	0.8639	86.39%
OATP1B1 inhibitior	+	0.8965	89.65%
OATP1B3 inhibitior	+	0.9447	94.47%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5137	51.37%
P-glycoprotein inhibitior	-	0.4443	44.43%
P-glycoprotein substrate	-	0.7235	72.35%
CYP3A4 substrate	+	0.5785	57.85%
CYP2C9 substrate	-	0.7850	78.50%
CYP2D6 substrate	+	0.4564	45.64%
CYP3A4 inhibition	+	0.5628	56.28%
CYP2C9 inhibition	-	0.5292	52.92%
CYP2C19 inhibition	+	0.7222	72.22%
CYP2D6 inhibition	-	0.7615	76.15%
CYP1A2 inhibition	+	0.5462	54.62%
CYP2C8 inhibition	+	0.7038	70.38%
CYP inhibitory promiscuity	+	0.6975	69.75%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9008	90.08%
Carcinogenicity (trinary)	Non-required	0.4976	49.76%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.5830	58.30%
Skin irritation	-	0.8302	83.02%
Skin corrosion	-	0.9664	96.64%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6605	66.05%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.7320	73.20%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8798	87.98%
Acute Oral Toxicity (c)	III	0.5645	56.45%
Estrogen receptor binding	+	0.7849	78.49%
Androgen receptor binding	+	0.8039	80.39%
Thyroid receptor binding	+	0.7842	78.42%
Glucocorticoid receptor binding	+	0.8205	82.05%
Aromatase binding	-	0.6439	64.39%
PPAR gamma	+	0.7138	71.38%
Honey bee toxicity	-	0.7213	72.13%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5351	53.51%
Fish aquatic toxicity	+	0.9695	96.95%

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	97.93%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.27%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.75%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.37%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.07%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.71%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.59%	89.00%
CHEMBL2535	P11166	Glucose transporter	85.48%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.42%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.98%	85.14%
CHEMBL2581	P07339	Cathepsin D	83.18%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.01%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.43%	94.45%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.09%	89.44%

Plants that contains it

• Lyonia ovalifolia

Cross-Links

• PubChem: 75162896
• LOTUS: LTS0143751
• wikiData: Q104938192