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3-[(3R,4S)-7-hydroxy-4-[4-hydroxy-5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxybenzene-1,2-diol

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 2b67a5d7-f778-4dcf-99f9-99b077d5b0ae
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids > 3-hydroxy,4-methoxyisoflavonoids
IUPAC Name 3-[(3R,4S)-7-hydroxy-4-[4-hydroxy-5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxybenzene-1,2-diol
SMILES (Canonical) COC1=C(C(=C(C=C1)C2COC3=C(C2C4=C(C=C(C(=C4)C5CC6=C(C=C(C=C6)O)OC5)O)OC)C=CC(=C3)O)O)O
SMILES (Isomeric) COC1=C(C(=C(C=C1)[C@@H]2COC3=C([C@H]2C4=C(C=C(C(=C4)[C@H]5CC6=C(C=C(C=C6)O)OC5)O)OC)C=CC(=C3)O)O)O
InChI InChI=1S/C32H30O9/c1-38-26-8-7-20(31(36)32(26)37)24-15-41-29-11-19(34)5-6-21(29)30(24)23-12-22(25(35)13-28(23)39-2)17-9-16-3-4-18(33)10-27(16)40-14-17/h3-8,10-13,17,24,30,33-37H,9,14-15H2,1-2H3/t17-,24-,30-/m0/s1
InChI Key GYJLSLVYZGPJCE-WDIXVTTFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H30O9
Molecular Weight 558.60 g/mol
Exact Mass 558.18898253 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 5.26
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(3R,4S)-7-hydroxy-4-[4-hydroxy-5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxybenzene-1,2-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7910 79.10%
Caco-2 - 0.7100 71.00%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7915 79.15%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.8999 89.99%
OATP1B3 inhibitior + 0.9891 98.91%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9608 96.08%
P-glycoprotein inhibitior + 0.8284 82.84%
P-glycoprotein substrate + 0.5971 59.71%
CYP3A4 substrate + 0.6465 64.65%
CYP2C9 substrate - 0.6017 60.17%
CYP2D6 substrate + 0.5301 53.01%
CYP3A4 inhibition - 0.8554 85.54%
CYP2C9 inhibition - 0.6105 61.05%
CYP2C19 inhibition + 0.6081 60.81%
CYP2D6 inhibition - 0.8283 82.83%
CYP1A2 inhibition - 0.5778 57.78%
CYP2C8 inhibition + 0.7394 73.94%
CYP inhibitory promiscuity + 0.5401 54.01%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6386 63.86%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.8832 88.32%
Skin irritation - 0.7996 79.96%
Skin corrosion - 0.9550 95.50%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9147 91.47%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8879 88.79%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7212 72.12%
Acute Oral Toxicity (c) III 0.6490 64.90%
Estrogen receptor binding + 0.8861 88.61%
Androgen receptor binding + 0.7796 77.96%
Thyroid receptor binding + 0.6989 69.89%
Glucocorticoid receptor binding + 0.8097 80.97%
Aromatase binding + 0.5278 52.78%
PPAR gamma + 0.6477 64.77%
Honey bee toxicity - 0.8180 81.80%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.8741 87.41%

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 97.55% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.99% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.29% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.99% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 92.25% 89.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.29% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.87% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.32% 95.56%
CHEMBL2581 P07339 Cathepsin D 87.29% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.13% 92.94%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.95% 95.78%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.12% 100.00%
CHEMBL3194 P02766 Transthyretin 85.81% 90.71%
CHEMBL217 P14416 Dopamine D2 receptor 85.60% 95.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.37% 99.15%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.64% 94.45%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 84.64% 91.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.61% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.59% 95.89%
CHEMBL2337 P48067 Glycine transporter 1 84.14% 95.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.75% 100.00%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 83.08% 99.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.77% 89.00%
CHEMBL2535 P11166 Glucose transporter 82.01% 98.75%
CHEMBL236 P41143 Delta opioid receptor 81.84% 99.35%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.54% 85.14%
CHEMBL4208 P20618 Proteasome component C5 80.48% 90.00%
CHEMBL2056 P21728 Dopamine D1 receptor 80.15% 91.00%
CHEMBL249 P25103 Neurokinin 1 receptor 80.15% 99.17%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.07% 89.05%

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.
Dalbergia odorifera

Cross-Links

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PubChem 21629949
LOTUS LTS0147095
wikiData Q105023838