8-[(7-Hydroxy-5-methoxy-9,10-dihydrophenanthren-2-yl)oxy]-6-methoxy-9,10-dihydrophenanthrene-2,5-diol

Details

• Internal ID: ac6bd966-fc6b-4022-a3e6-721a2a5a8a4c
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: 8-[(7-hydroxy-5-methoxy-9,10-dihydrophenanthren-2-yl)oxy]-6-methoxy-9,10-dihydrophenanthrene-2,5-diol
• InChI: InChI=1S/C30H26O6/c1-34-26-14-20(32)12-18-4-3-17-13-21(7-10-22(17)28(18)26)36-25-15-27(35-2)30(33)29-23-9-6-19(31)11-16(23)5-8-24(25)29/h6-7,9-15,31-33H,3-5,8H2,1-2H3
• InChI Key: BJEOFEXAWYPDKM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₆O₆
• Molecular Weight: 482.50 g/mol
• Exact Mass: 482.17293854 g/mol
• Topological Polar Surface Area (TPSA): 88.40 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 6.14
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9660	96.60%
Caco-2	-	0.6767	67.67%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8068	80.68%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.8344	83.44%
OATP1B3 inhibitior	+	0.9729	97.29%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9911	99.11%
P-glycoprotein inhibitior	+	0.8891	88.91%
P-glycoprotein substrate	-	0.6717	67.17%
CYP3A4 substrate	+	0.6449	64.49%
CYP2C9 substrate	-	0.6147	61.47%
CYP2D6 substrate	+	0.5256	52.56%
CYP3A4 inhibition	-	0.8034	80.34%
CYP2C9 inhibition	+	0.5721	57.21%
CYP2C19 inhibition	+	0.7080	70.80%
CYP2D6 inhibition	-	0.7818	78.18%
CYP1A2 inhibition	+	0.9583	95.83%
CYP2C8 inhibition	+	0.8743	87.43%
CYP inhibitory promiscuity	+	0.6155	61.55%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7920	79.20%
Carcinogenicity (trinary)	Non-required	0.5256	52.56%
Eye corrosion	-	0.9773	97.73%
Eye irritation	-	0.8392	83.92%
Skin irritation	-	0.5804	58.04%
Skin corrosion	-	0.8887	88.87%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9291	92.91%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	-	0.5916	59.16%
skin sensitisation	-	0.8298	82.98%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.4717	47.17%
Acute Oral Toxicity (c)	III	0.5762	57.62%
Estrogen receptor binding	+	0.9289	92.89%
Androgen receptor binding	+	0.8310	83.10%
Thyroid receptor binding	+	0.7145	71.45%
Glucocorticoid receptor binding	+	0.8934	89.34%
Aromatase binding	+	0.6814	68.14%
PPAR gamma	+	0.7879	78.79%
Honey bee toxicity	-	0.8683	86.83%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6851	68.51%
Fish aquatic toxicity	+	0.9226	92.26%

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	98.64%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	97.86%	98.35%
CHEMBL1951	P21397	Monoamine oxidase A	97.81%	91.49%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	96.24%	91.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.27%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.97%	96.09%
CHEMBL2056	P21728	Dopamine D1 receptor	93.52%	91.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.48%	86.33%
CHEMBL4208	P20618	Proteasome component C5	92.14%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.33%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.58%	95.89%
CHEMBL2581	P07339	Cathepsin D	89.42%	98.95%
CHEMBL2535	P11166	Glucose transporter	89.13%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.03%	99.15%
CHEMBL1907	P15144	Aminopeptidase N	88.08%	93.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.01%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.92%	94.00%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	87.89%	83.14%
CHEMBL5145	P15056	Serine/threonine-protein kinase B-raf	86.37%	97.90%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	85.45%	96.09%
CHEMBL3194	P02766	Transthyretin	84.69%	90.71%
CHEMBL1293289	P25440	Bromodomain-containing protein 2	84.44%	86.19%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	83.25%	82.67%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	83.19%	92.68%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.64%	95.78%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	81.28%	100.00%
CHEMBL3085	P43003	Excitatory amino acid transporter 1	80.83%	94.67%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.27%	92.94%

Plants that contains it

• Coelogyne chinensis

Cross-Links

• PubChem: 102026935
• LOTUS: LTS0269377
• wikiData: Q104937014