PlantaeDB Logo
Login Sign-up

(2S)-2-(3-hydroxy-4,5-dimethoxyphenyl)-5-[(2S)-8-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-5-yl]-7-methoxy-3,4-dihydro-2H-chromen-8-ol

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

Top
Internal ID 9c1b3cfc-155f-413f-8111-64b24e5321c3
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
IUPAC Name (2S)-2-(3-hydroxy-4,5-dimethoxyphenyl)-5-[(2S)-8-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-5-yl]-7-methoxy-3,4-dihydro-2H-chromen-8-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H38O12/c1-41-27-15-21(19-7-9-25(47-33(19)31(27)39)17-11-23(37)35(45-5)29(13-17)43-3)22-16-28(42-2)32(40)34-20(22)8-10-26(48-34)18-12-24(38)36(46-6)30(14-18)44-4/h11-16,25-26,37-40H,7-10H2,1-6H3/t25-,26-/m0/s1
InChI Key GBQSWSKEZIAPTN-UIOOFZCWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H38O12
Molecular Weight 662.70 g/mol
Exact Mass 662.23632664 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 6.36
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

Top
(2S)-2-(3-hydroxy-4,5-dimethoxyphenyl)-5-[(2S)-8-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-5-yl]-7-methoxy-3,4-dihydro-2H-chromen-8-ol
(2S,2'S)-2,2'-bis(3-hydroxy-4,5-dimethoxyphenyl)-7,7'-dimethoxy-3,3',4,4'-tetrahydro-2H,2'H-5,5'-bichromene-8,8'-diol
(M/P),(2S),(2''S)-8,8''-5',5''-tetrahydroxy-7,7''-3,3''-4,4''-hexamethoxy-5,5''-biflavan
CHEMBL503775
CHEBI:66414
Q27134971

2D Structure

Top
2D Structure of (2S)-2-(3-hydroxy-4,5-dimethoxyphenyl)-5-[(2S)-8-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-5-yl]-7-methoxy-3,4-dihydro-2H-chromen-8-ol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8708 87.08%
Caco-2 - 0.8031 80.31%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8160 81.60%
OATP2B1 inhibitior - 0.7143 71.43%
OATP1B1 inhibitior + 0.8994 89.94%
OATP1B3 inhibitior + 0.9633 96.33%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9355 93.55%
P-glycoprotein inhibitior + 0.8234 82.34%
P-glycoprotein substrate - 0.8425 84.25%
CYP3A4 substrate + 0.5994 59.94%
CYP2C9 substrate - 0.8110 81.10%
CYP2D6 substrate + 0.6029 60.29%
CYP3A4 inhibition - 0.8751 87.51%
CYP2C9 inhibition - 0.6882 68.82%
CYP2C19 inhibition + 0.5093 50.93%
CYP2D6 inhibition - 0.7366 73.66%
CYP1A2 inhibition + 0.6204 62.04%
CYP2C8 inhibition + 0.6655 66.55%
CYP inhibitory promiscuity + 0.5894 58.94%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5268 52.68%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.8779 87.79%
Skin irritation - 0.7719 77.19%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9165 91.65%
Micronuclear - 0.5041 50.41%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.9082 90.82%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8949 89.49%
Acute Oral Toxicity (c) III 0.5614 56.14%
Estrogen receptor binding + 0.8224 82.24%
Androgen receptor binding + 0.6376 63.76%
Thyroid receptor binding + 0.6206 62.06%
Glucocorticoid receptor binding + 0.7418 74.18%
Aromatase binding + 0.6115 61.15%
PPAR gamma + 0.6584 65.84%
Honey bee toxicity - 0.8470 84.70%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity - 0.4088 40.88%

Targets

Top

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 98.53% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.50% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.14% 92.94%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.11% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.34% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.75% 92.62%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 87.45% 82.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.33% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.66% 89.00%
CHEMBL2535 P11166 Glucose transporter 86.20% 98.75%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 84.80% 91.79%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.79% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.41% 95.89%
CHEMBL4208 P20618 Proteasome component C5 83.15% 90.00%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 83.12% 98.11%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.80% 89.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.33% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.24% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.87% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.26% 95.56%
CHEMBL5747 Q92793 CREB-binding protein 80.55% 95.12%
CHEMBL3438 Q05513 Protein kinase C zeta 80.35% 88.48%

Plants that contains it

Top
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.
Muntingia calabura

Cross-Links

Top
PubChem 44567058
LOTUS LTS0221497
wikiData Q27134971