1,3,6-Tris[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol

Details

• Internal ID: 33c646b1-2865-4072-bdbc-14ed279e72f4
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 1,3,6-tris[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol
• InChI: InChI=1S/C36H32O6/c1-42-36-32(18-23-6-13-28(39)14-7-23)35(41)31(17-22-4-11-27(38)12-5-22)29-15-8-24-20-33(40)25(19-30(24)34(29)36)16-21-2-9-26(37)10-3-21/h2-7,9-14,19-20,37-41H,8,15-18H2,1H3
• InChI Key: JDKDUOZXOSMKTI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₂O₆
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.21988874 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 7.80
• Atomic LogP (AlogP): 6.76
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9796	97.96%
Caco-2	-	0.8018	80.18%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8997	89.97%
OATP2B1 inhibitior	-	0.7175	71.75%
OATP1B1 inhibitior	+	0.7723	77.23%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9621	96.21%
P-glycoprotein inhibitior	+	0.9122	91.22%
P-glycoprotein substrate	-	0.6431	64.31%
CYP3A4 substrate	+	0.5985	59.85%
CYP2C9 substrate	-	0.6180	61.80%
CYP2D6 substrate	+	0.5879	58.79%
CYP3A4 inhibition	-	0.7083	70.83%
CYP2C9 inhibition	-	0.5804	58.04%
CYP2C19 inhibition	+	0.6954	69.54%
CYP2D6 inhibition	-	0.8568	85.68%
CYP1A2 inhibition	+	0.9169	91.69%
CYP2C8 inhibition	+	0.8400	84.00%
CYP inhibitory promiscuity	+	0.6404	64.04%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7232	72.32%
Carcinogenicity (trinary)	Non-required	0.5833	58.33%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.8107	81.07%
Skin irritation	-	0.6898	68.98%
Skin corrosion	-	0.9033	90.33%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9382	93.82%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.6824	68.24%
skin sensitisation	-	0.8621	86.21%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8932	89.32%
Acute Oral Toxicity (c)	III	0.6177	61.77%
Estrogen receptor binding	+	0.8698	86.98%
Androgen receptor binding	+	0.8145	81.45%
Thyroid receptor binding	+	0.6064	60.64%
Glucocorticoid receptor binding	+	0.7396	73.96%
Aromatase binding	+	0.5421	54.21%
PPAR gamma	+	0.6305	63.05%
Honey bee toxicity	-	0.8706	87.06%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9874	98.74%

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	99.42%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.54%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.65%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.30%	98.95%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	94.17%	91.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.34%	99.17%
CHEMBL2535	P11166	Glucose transporter	91.51%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.79%	86.33%
CHEMBL242	Q92731	Estrogen receptor beta	90.50%	98.35%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	90.14%	92.68%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.49%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.39%	94.00%
CHEMBL4208	P20618	Proteasome component C5	88.97%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.47%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.02%	91.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.05%	95.89%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	83.24%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.20%	99.15%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.22%	95.17%
CHEMBL5747	Q92793	CREB-binding protein	82.00%	95.12%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.37%	94.45%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.37%	95.64%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.85%	96.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.52%	92.62%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	80.28%	95.70%

Plants that contains it

• Bletilla formosana

Cross-Links

• PubChem: 11563113
• LOTUS: LTS0127583
• wikiData: Q105125546