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7-[4-Hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-methoxyphenoxy]-2-methoxy-9,10-dihydrophenanthren-4-ol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID ded597f2-043c-496f-aff7-de0f5daf5533
Taxonomy Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
IUPAC Name 7-[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-methoxyphenoxy]-2-methoxy-9,10-dihydrophenanthren-4-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H28O6/c1-34-25-15-20-8-7-19-14-24(11-12-26(19)29(20)27(33)17-25)36-30-21(13-23(32)16-28(30)35-2)6-3-18-4-9-22(31)10-5-18/h4-5,9-17,31-33H,3,6-8H2,1-2H3
InChI Key ODPRONPARVLVHJ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H28O6
Molecular Weight 484.50 g/mol
Exact Mass 484.18858861 g/mol
Topological Polar Surface Area (TPSA) 88.40 Ų
XlogP 6.50
Atomic LogP (AlogP) 6.16
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[4-Hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-methoxyphenoxy]-2-methoxy-9,10-dihydrophenanthren-4-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9543 95.43%
Caco-2 - 0.6904 69.04%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8206 82.06%
OATP2B1 inhibitior - 0.7224 72.24%
OATP1B1 inhibitior + 0.8710 87.10%
OATP1B3 inhibitior + 0.9563 95.63%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9903 99.03%
P-glycoprotein inhibitior + 0.9400 94.00%
P-glycoprotein substrate - 0.5126 51.26%
CYP3A4 substrate + 0.6529 65.29%
CYP2C9 substrate - 0.6147 61.47%
CYP2D6 substrate + 0.5256 52.56%
CYP3A4 inhibition - 0.7897 78.97%
CYP2C9 inhibition + 0.7005 70.05%
CYP2C19 inhibition + 0.7830 78.30%
CYP2D6 inhibition - 0.7107 71.07%
CYP1A2 inhibition + 0.9309 93.09%
CYP2C8 inhibition + 0.9222 92.22%
CYP inhibitory promiscuity + 0.7601 76.01%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8020 80.20%
Carcinogenicity (trinary) Non-required 0.5770 57.70%
Eye corrosion - 0.9771 97.71%
Eye irritation - 0.8165 81.65%
Skin irritation - 0.6508 65.08%
Skin corrosion - 0.8977 89.77%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9018 90.18%
Micronuclear - 0.5641 56.41%
Hepatotoxicity - 0.7467 74.67%
skin sensitisation - 0.8259 82.59%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5889 58.89%
Estrogen receptor binding + 0.9349 93.49%
Androgen receptor binding + 0.8687 86.87%
Thyroid receptor binding + 0.6997 69.97%
Glucocorticoid receptor binding + 0.8096 80.96%
Aromatase binding + 0.6228 62.28%
PPAR gamma + 0.8092 80.92%
Honey bee toxicity - 0.7807 78.07%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6351 63.51%
Fish aquatic toxicity + 0.9234 92.34%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 98.62% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.95% 96.09%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 97.81% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.25% 95.17%
CHEMBL242 Q92731 Estrogen receptor beta 96.83% 98.35%
CHEMBL240 Q12809 HERG 96.48% 89.76%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 95.21% 91.79%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.64% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.56% 95.56%
CHEMBL4208 P20618 Proteasome component C5 94.40% 90.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.85% 93.99%
CHEMBL2581 P07339 Cathepsin D 93.67% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.46% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.40% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.32% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.76% 86.33%
CHEMBL2535 P11166 Glucose transporter 91.62% 98.75%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 90.92% 92.68%
CHEMBL261 P00915 Carbonic anhydrase I 90.34% 96.76%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.56% 96.95%
CHEMBL1951 P21397 Monoamine oxidase A 88.91% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.27% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 87.22% 95.93%
CHEMBL5747 Q92793 CREB-binding protein 86.81% 95.12%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.31% 94.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.96% 91.71%
CHEMBL4581 P52732 Kinesin-like protein 1 84.16% 93.18%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.09% 92.62%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 82.70% 97.03%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.47% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.46% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.27% 86.92%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Coelogyne kouytcheensis

Cross-Links

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PubChem 163105339
LOTUS LTS0036574
wikiData Q105189969