2-methoxy-4-[(1S,2S)-1-methoxy-2,3-bis(2-methoxy-4-prop-2-enylphenoxy)propyl]phenol

Details

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Internal ID 162c708d-5b3e-4869-bfd0-2097e9478351
Taxonomy Benzenoids > Phenols > Methoxyphenols
IUPAC Name 2-methoxy-4-[(1S,2S)-1-methoxy-2,3-bis(2-methoxy-4-prop-2-enylphenoxy)propyl]phenol
SMILES (Canonical) COC1=C(C=CC(=C1)CC=C)OCC(C(C2=CC(=C(C=C2)O)OC)OC)OC3=C(C=C(C=C3)CC=C)OC
SMILES (Isomeric) COC1=C(C=CC(=C1)CC=C)OC[C@@H]([C@H](C2=CC(=C(C=C2)O)OC)OC)OC3=C(C=C(C=C3)CC=C)OC
InChI InChI=1S/C31H36O7/c1-7-9-21-11-15-25(28(17-21)34-4)37-20-30(31(36-6)23-13-14-24(32)27(19-23)33-3)38-26-16-12-22(10-8-2)18-29(26)35-5/h7-8,11-19,30-32H,1-2,9-10,20H2,3-6H3/t30-,31-/m0/s1
InChI Key KICKMJLVAFILTB-CONSDPRKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H36O7
Molecular Weight 520.60 g/mol
Exact Mass 520.24610348 g/mol
Topological Polar Surface Area (TPSA) 75.60 Ų
XlogP 6.70
Atomic LogP (AlogP) 6.09
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-methoxy-4-[(1S,2S)-1-methoxy-2,3-bis(2-methoxy-4-prop-2-enylphenoxy)propyl]phenol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9843 98.43%
Caco-2 - 0.6239 62.39%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8177 81.77%
OATP2B1 inhibitior - 0.8610 86.10%
OATP1B1 inhibitior + 0.8474 84.74%
OATP1B3 inhibitior + 0.9363 93.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9523 95.23%
P-glycoprotein inhibitior + 0.8818 88.18%
P-glycoprotein substrate - 0.5142 51.42%
CYP3A4 substrate + 0.5375 53.75%
CYP2C9 substrate - 0.6075 60.75%
CYP2D6 substrate + 0.4421 44.21%
CYP3A4 inhibition + 0.7845 78.45%
CYP2C9 inhibition - 0.8063 80.63%
CYP2C19 inhibition + 0.6705 67.05%
CYP2D6 inhibition - 0.8813 88.13%
CYP1A2 inhibition + 0.6383 63.83%
CYP2C8 inhibition + 0.6997 69.97%
CYP inhibitory promiscuity + 0.6975 69.75%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8378 83.78%
Carcinogenicity (trinary) Non-required 0.7180 71.80%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.8834 88.34%
Skin irritation - 0.8644 86.44%
Skin corrosion - 0.9716 97.16%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9509 95.09%
Micronuclear - 0.5234 52.34%
Hepatotoxicity + 0.6804 68.04%
skin sensitisation - 0.5405 54.05%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity - 0.5556 55.56%
Mitochondrial toxicity - 0.8375 83.75%
Nephrotoxicity - 0.8402 84.02%
Acute Oral Toxicity (c) III 0.7347 73.47%
Estrogen receptor binding + 0.8436 84.36%
Androgen receptor binding + 0.6195 61.95%
Thyroid receptor binding + 0.7311 73.11%
Glucocorticoid receptor binding + 0.8303 83.03%
Aromatase binding + 0.5329 53.29%
PPAR gamma + 0.6945 69.45%
Honey bee toxicity - 0.7734 77.34%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9738 97.38%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.46% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.70% 95.17%
CHEMBL2581 P07339 Cathepsin D 93.90% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.58% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.57% 86.33%
CHEMBL4208 P20618 Proteasome component C5 92.21% 90.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 91.44% 90.24%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.09% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.82% 94.45%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 89.61% 89.62%
CHEMBL1255126 O15151 Protein Mdm4 88.52% 90.20%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.63% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.07% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.02% 99.15%
CHEMBL2535 P11166 Glucose transporter 83.84% 98.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.82% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.54% 97.21%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.55% 85.14%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.64% 93.99%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.35% 95.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.23% 91.03%

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.
Ocimum tenuiflorum

Cross-Links

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PubChem 163084237
LOTUS LTS0056111
wikiData Q105141437