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2-[(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]-5-methoxycyclohexa-2,5-diene-1,4-dione

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 ecb269af-cec0-40cd-8746-31db8e7ca25a
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflavanquinones
IUPAC Name 2-[(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]-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILES (Canonical) COC1=CC(=O)C(=CC1=O)C2COC3=C(C2C4=C(C=C(C(=C4)C5CC6=C(C=C(C=C6)O)OC5)O)OC)C=CC(=C3)O
SMILES (Isomeric) COC1=CC(=O)C(=CC1=O)[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
InChI InChI=1S/C32H28O9/c1-38-29-12-25(35)21(17-7-16-3-4-18(33)8-28(16)40-14-17)10-23(29)32-20-6-5-19(34)9-30(20)41-15-24(32)22-11-27(37)31(39-2)13-26(22)36/h3-6,8-13,17,24,32-35H,7,14-15H2,1-2H3/t17-,24-,32-/m0/s1
InChI Key QHKFQVVYWCUFBR-BEJDFUCRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H28O9
Molecular Weight 556.60 g/mol
Exact Mass 556.17333247 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.28
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(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]-5-methoxycyclohexa-2,5-diene-1,4-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9387 93.87%
Caco-2 - 0.8040 80.40%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8250 82.50%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.8880 88.80%
OATP1B3 inhibitior + 0.9728 97.28%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9725 97.25%
P-glycoprotein inhibitior + 0.8566 85.66%
P-glycoprotein substrate + 0.5957 59.57%
CYP3A4 substrate + 0.6675 66.75%
CYP2C9 substrate - 0.8078 80.78%
CYP2D6 substrate - 0.7979 79.79%
CYP3A4 inhibition - 0.6729 67.29%
CYP2C9 inhibition + 0.7788 77.88%
CYP2C19 inhibition + 0.7981 79.81%
CYP2D6 inhibition - 0.8185 81.85%
CYP1A2 inhibition - 0.5249 52.49%
CYP2C8 inhibition + 0.6969 69.69%
CYP inhibitory promiscuity + 0.7382 73.82%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6904 69.04%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.8930 89.30%
Skin irritation - 0.7962 79.62%
Skin corrosion - 0.9544 95.44%
Ames mutagenesis - 0.5254 52.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7613 76.13%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.7943 79.43%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.6339 63.39%
Acute Oral Toxicity (c) III 0.4121 41.21%
Estrogen receptor binding + 0.8772 87.72%
Androgen receptor binding + 0.7703 77.03%
Thyroid receptor binding + 0.6281 62.81%
Glucocorticoid receptor binding + 0.8291 82.91%
Aromatase binding - 0.6471 64.71%
PPAR gamma + 0.5835 58.35%
Honey bee toxicity - 0.7652 76.52%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9787 97.87%

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 98.29% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.23% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.52% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.42% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.35% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.94% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.83% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.25% 99.17%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.09% 89.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.53% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.82% 97.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.69% 93.99%
CHEMBL2535 P11166 Glucose transporter 88.02% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.02% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.97% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.80% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.71% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.26% 93.40%
CHEMBL4208 P20618 Proteasome component C5 86.61% 90.00%
CHEMBL217 P14416 Dopamine D2 receptor 85.45% 95.62%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.30% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.02% 94.45%
CHEMBL3194 P02766 Transthyretin 84.95% 90.71%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.39% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.06% 99.23%
CHEMBL236 P41143 Delta opioid receptor 82.57% 99.35%
CHEMBL340 P08684 Cytochrome P450 3A4 80.28% 91.19%

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 21629953
LOTUS LTS0225235
wikiData Q105220972