2,3,5,7-Tetramethoxyphenanthrene

Details

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Internal ID 4b64a160-a1f1-42fd-aba4-ca80f9a80b61
Taxonomy Benzenoids > Phenanthrenes and derivatives
IUPAC Name 2,3,5,7-tetramethoxyphenanthrene
SMILES (Canonical) COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)OC)OC)OC
SMILES (Isomeric) COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)OC)OC)OC
InChI InChI=1S/C18H18O4/c1-19-13-7-12-6-5-11-8-15(20-2)16(21-3)10-14(11)18(12)17(9-13)22-4/h5-10H,1-4H3
InChI Key FZHIPPXJJHNYSV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H18O4
Molecular Weight 298.30 g/mol
Exact Mass 298.12050905 g/mol
Topological Polar Surface Area (TPSA) 36.90 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.03
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,3,5,7-Tetramethoxyphenanthrene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9958 99.58%
Caco-2 + 0.9514 95.14%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.7143 71.43%
Subcellular localzation Mitochondria 0.6311 63.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9303 93.03%
OATP1B3 inhibitior + 0.9843 98.43%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8414 84.14%
P-glycoprotein inhibitior - 0.5836 58.36%
P-glycoprotein substrate - 0.8382 83.82%
CYP3A4 substrate - 0.6413 64.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.5092 50.92%
CYP3A4 inhibition - 0.5365 53.65%
CYP2C9 inhibition - 0.9304 93.04%
CYP2C19 inhibition - 0.6154 61.54%
CYP2D6 inhibition - 0.9262 92.62%
CYP1A2 inhibition + 0.9676 96.76%
CYP2C8 inhibition + 0.4460 44.60%
CYP inhibitory promiscuity + 0.6937 69.37%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8328 83.28%
Carcinogenicity (trinary) Non-required 0.4541 45.41%
Eye corrosion - 0.9691 96.91%
Eye irritation + 0.8965 89.65%
Skin irritation - 0.7476 74.76%
Skin corrosion - 0.9831 98.31%
Ames mutagenesis + 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7087 70.87%
Micronuclear + 0.5418 54.18%
Hepatotoxicity + 0.5460 54.60%
skin sensitisation - 0.8653 86.53%
Respiratory toxicity - 0.7444 74.44%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.7216 72.16%
Acute Oral Toxicity (c) III 0.4055 40.55%
Estrogen receptor binding + 0.8992 89.92%
Androgen receptor binding + 0.6525 65.25%
Thyroid receptor binding + 0.8041 80.41%
Glucocorticoid receptor binding + 0.8196 81.96%
Aromatase binding + 0.8123 81.23%
PPAR gamma - 0.5055 50.55%
Honey bee toxicity - 0.9367 93.67%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.9500 95.00%
Fish aquatic toxicity + 0.9663 96.63%

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
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.53% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.27% 94.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.92% 93.99%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.38% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.18% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.48% 89.62%
CHEMBL2535 P11166 Glucose transporter 86.45% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.45% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.31% 91.11%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 84.38% 92.38%
CHEMBL1907 P15144 Aminopeptidase N 84.22% 93.31%
CHEMBL4208 P20618 Proteasome component C5 83.16% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.21% 92.62%

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.
Agrostophyllum callosum

Cross-Links

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PubChem 101995283
LOTUS LTS0016681
wikiData Q105004930