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2-[(3R,4S)-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 0185fab6-2929-4535-960d-1215c4720df6
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflavanquinones
IUPAC Name 2-[(3R,4S)-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=CC=CC=C3C2C4=C(C=C(C(=C4)C5CC6=C(C=C(C=C6)O)OC5)O)OC
SMILES (Isomeric) COC1=CC(=O)C(=CC1=O)[C@@H]2COC3=CC=CC=C3[C@H]2C4=C(C=C(C(=C4)[C@H]5CC6=C(C=C(C=C6)O)OC5)O)OC
InChI InChI=1S/C32H28O8/c1-37-30-13-25(34)21(18-9-17-7-8-19(33)10-29(17)39-15-18)11-23(30)32-20-5-3-4-6-28(20)40-16-24(32)22-12-27(36)31(38-2)14-26(22)35/h3-8,10-14,18,24,32-34H,9,15-16H2,1-2H3/t18-,24-,32-/m0/s1
InChI Key LVGHJEAIRRDEEB-IWCDYYAOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H28O8
Molecular Weight 540.60 g/mol
Exact Mass 540.17841785 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.57
H-Bond Acceptor 8
H-Bond Donor 2
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)-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 - 0.7846 78.46%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8250 82.50%
OATP2B1 inhibitior - 0.8609 86.09%
OATP1B1 inhibitior + 0.8669 86.69%
OATP1B3 inhibitior + 0.9728 97.28%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9646 96.46%
P-glycoprotein inhibitior + 0.8829 88.29%
P-glycoprotein substrate + 0.5591 55.91%
CYP3A4 substrate + 0.6803 68.03%
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 + 0.7524 75.24%
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 - 0.8953 89.53%
Skin irritation - 0.7962 79.62%
Skin corrosion - 0.9544 95.44%
Ames mutagenesis + 0.5446 54.46%
Human Ether-a-go-go-Related Gene inhibition + 0.8061 80.61%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.7943 79.43%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.6434 64.34%
Acute Oral Toxicity (c) III 0.4121 41.21%
Estrogen receptor binding + 0.8825 88.25%
Androgen receptor binding + 0.7616 76.16%
Thyroid receptor binding + 0.6187 61.87%
Glucocorticoid receptor binding + 0.8320 83.20%
Aromatase binding - 0.6814 68.14%
PPAR gamma + 0.5950 59.50%
Honey bee toxicity - 0.7462 74.62%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6200 62.00%
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 99.31% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.08% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.02% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.00% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.18% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.38% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.02% 99.17%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.95% 93.99%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.45% 89.62%
CHEMBL240 Q12809 HERG 89.51% 89.76%
CHEMBL2535 P11166 Glucose transporter 89.03% 98.75%
CHEMBL4208 P20618 Proteasome component C5 88.73% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.27% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.81% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.84% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.48% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.99% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.90% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.38% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.13% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.83% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.61% 91.07%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.15% 93.40%
CHEMBL217 P14416 Dopamine D2 receptor 80.74% 95.62%

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.
Dalbergia odorifera

Cross-Links

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PubChem 162920366
LOTUS LTS0245433
wikiData Q105157841