2-[[4-Hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-methoxyphenyl]methyl]-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-methoxyphenol

Details

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Internal ID 76e74ea4-8cdb-4b3f-8a47-6177d6907a58
Taxonomy Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
IUPAC Name 2-[[4-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-methoxyphenyl]methyl]-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-methoxyphenol
SMILES (Canonical) COC1=CC(=CC(=C1CC2=C(C=C(C=C2OC)O)CCC3=CC(=C(C=C3)O)OC)O)CCC4=CC(=C(C=C4)O)OC
SMILES (Isomeric) COC1=CC(=CC(=C1CC2=C(C=C(C=C2OC)O)CCC3=CC(=C(C=C3)O)OC)O)CCC4=CC(=C(C=C4)O)OC
InChI InChI=1S/C33H36O8/c1-38-30-16-22(6-5-20-8-11-27(35)32(14-20)40-3)13-29(37)26(30)19-25-23(17-24(34)18-31(25)39-2)10-7-21-9-12-28(36)33(15-21)41-4/h8-9,11-18,34-37H,5-7,10,19H2,1-4H3
InChI Key RDGOSLNNWLLSGF-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C33H36O8
Molecular Weight 560.60 g/mol
Exact Mass 560.24101810 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 5.70
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[4-Hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-methoxyphenyl]methyl]-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-methoxyphenol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9449 94.49%
Caco-2 - 0.7308 73.08%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.9215 92.15%
OATP2B1 inhibitior - 0.7121 71.21%
OATP1B1 inhibitior + 0.8574 85.74%
OATP1B3 inhibitior + 0.8649 86.49%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9838 98.38%
P-glycoprotein inhibitior + 0.9036 90.36%
P-glycoprotein substrate - 0.6842 68.42%
CYP3A4 substrate + 0.5236 52.36%
CYP2C9 substrate - 0.6120 61.20%
CYP2D6 substrate + 0.5079 50.79%
CYP3A4 inhibition - 0.7480 74.80%
CYP2C9 inhibition - 0.6324 63.24%
CYP2C19 inhibition + 0.6617 66.17%
CYP2D6 inhibition - 0.8239 82.39%
CYP1A2 inhibition + 0.6589 65.89%
CYP2C8 inhibition + 0.9354 93.54%
CYP inhibitory promiscuity + 0.5311 53.11%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7143 71.43%
Carcinogenicity (trinary) Non-required 0.6840 68.40%
Eye corrosion - 0.9797 97.97%
Eye irritation - 0.8865 88.65%
Skin irritation - 0.8029 80.29%
Skin corrosion - 0.9147 91.47%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9168 91.68%
Micronuclear - 0.7641 76.41%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8423 84.23%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.7170 71.70%
Acute Oral Toxicity (c) III 0.6418 64.18%
Estrogen receptor binding + 0.8736 87.36%
Androgen receptor binding + 0.7803 78.03%
Thyroid receptor binding + 0.6764 67.64%
Glucocorticoid receptor binding + 0.8298 82.98%
Aromatase binding + 0.5366 53.66%
PPAR gamma + 0.6860 68.60%
Honey bee toxicity - 0.7535 75.35%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6751 67.51%
Fish aquatic toxicity + 0.9846 98.46%

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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 99.26% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.81% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.30% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.65% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.18% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.87% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.40% 96.95%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 90.94% 96.09%
CHEMBL3194 P02766 Transthyretin 89.27% 90.71%
CHEMBL4208 P20618 Proteasome component C5 89.26% 90.00%
CHEMBL2535 P11166 Glucose transporter 88.14% 98.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.13% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.13% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.35% 92.62%
CHEMBL1255126 O15151 Protein Mdm4 84.06% 90.20%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.48% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.82% 95.89%
CHEMBL240 Q12809 HERG 81.87% 89.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.54% 94.45%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.09% 89.62%

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.
Dendrobium fimbriatum

Cross-Links

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PubChem 118715049
LOTUS LTS0196578
wikiData Q105234205