(R)-3,4Dimethoxydalbergionequinol

Details

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Internal ID 82661248-2fd3-4b4d-ba50-a7a1e7f6476f
Taxonomy Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
IUPAC Name 2,3-dimethoxy-5-[(1R)-1-phenylprop-2-enyl]benzene-1,4-diol
SMILES (Canonical) COC1=C(C=C(C(=C1OC)O)C(C=C)C2=CC=CC=C2)O
SMILES (Isomeric) COC1=C(C=C(C(=C1OC)O)[C@H](C=C)C2=CC=CC=C2)O
InChI InChI=1S/C17H18O4/c1-4-12(11-8-6-5-7-9-11)13-10-14(18)16(20-2)17(21-3)15(13)19/h4-10,12,18-19H,1H2,2-3H3/t12-/m1/s1
InChI Key SGTZMKGDJCXTBM-GFCCVEGCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H18O4
Molecular Weight 286.32 g/mol
Exact Mass 286.12050905 g/mol
Topological Polar Surface Area (TPSA) 58.90 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.43
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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(R)-2,5-Dihydroxy-3,4-dimethoxydalbergiquinol
LMPK12100070

2D Structure

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2D Structure of (R)-3,4Dimethoxydalbergionequinol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9818 98.18%
Caco-2 + 0.5348 53.48%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.7279 72.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9041 90.41%
OATP1B3 inhibitior + 0.9750 97.50%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.6110 61.10%
P-glycoprotein inhibitior - 0.6795 67.95%
P-glycoprotein substrate - 0.9369 93.69%
CYP3A4 substrate - 0.5651 56.51%
CYP2C9 substrate - 0.7574 75.74%
CYP2D6 substrate + 0.3888 38.88%
CYP3A4 inhibition + 0.5954 59.54%
CYP2C9 inhibition - 0.6096 60.96%
CYP2C19 inhibition + 0.7326 73.26%
CYP2D6 inhibition - 0.8414 84.14%
CYP1A2 inhibition + 0.8529 85.29%
CYP2C8 inhibition - 0.8005 80.05%
CYP inhibitory promiscuity + 0.7722 77.22%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7621 76.21%
Carcinogenicity (trinary) Non-required 0.6445 64.45%
Eye corrosion - 0.9570 95.70%
Eye irritation - 0.5684 56.84%
Skin irritation - 0.6992 69.92%
Skin corrosion - 0.8152 81.52%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.5860 58.60%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity - 0.8375 83.75%
Nephrotoxicity - 0.9054 90.54%
Acute Oral Toxicity (c) III 0.7037 70.37%
Estrogen receptor binding + 0.8126 81.26%
Androgen receptor binding - 0.5128 51.28%
Thyroid receptor binding + 0.7398 73.98%
Glucocorticoid receptor binding + 0.7093 70.93%
Aromatase binding + 0.7190 71.90%
PPAR gamma + 0.6443 64.43%
Honey bee toxicity - 0.6974 69.74%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9904 99.04%

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 99.25% 91.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.84% 94.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.13% 94.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.93% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.82% 95.56%
CHEMBL2581 P07339 Cathepsin D 88.93% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.68% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.92% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.73% 99.15%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.66% 96.00%
CHEMBL2535 P11166 Glucose transporter 81.33% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.66% 95.50%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.46% 94.97%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 44257556
LOTUS LTS0238486
wikiData Q76546301