PlantaeDB Logo
Login Sign-up

2-[5-[6-[2,4-Dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl]-3,7-dihydroxy-2,3-dihydrochromen-4-one

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 790d2fca-cc80-4763-989a-568ce34c0298
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 3-prenylated flavans > 3-prenylated flavanones
IUPAC Name 2-[5-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl]-3,7-dihydroxy-2,3-dihydrochromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H38O10/c1-19(2)4-8-25-31(43)13-11-27(36(25)46)37(47)35-28(14-20(3)15-29(35)24-9-6-22(41)17-33(24)45)21-5-12-32(44)30(16-21)40-39(49)38(48)26-10-7-23(42)18-34(26)50-40/h4-7,9-14,16-18,28-29,35,39-46,49H,8,15H2,1-3H3
InChI Key FPHYDTVJYBKPCG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H38O10
Molecular Weight 678.70 g/mol
Exact Mass 678.24649740 g/mol
Topological Polar Surface Area (TPSA) 185.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 6.82
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[5-[6-[2,4-Dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl]-3,7-dihydroxy-2,3-dihydrochromen-4-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9686 96.86%
Caco-2 - 0.8841 88.41%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5499 54.99%
OATP2B1 inhibitior - 0.5677 56.77%
OATP1B1 inhibitior + 0.8080 80.80%
OATP1B3 inhibitior + 0.9292 92.92%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9608 96.08%
P-glycoprotein inhibitior + 0.7889 78.89%
P-glycoprotein substrate + 0.6442 64.42%
CYP3A4 substrate + 0.7081 70.81%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate - 0.7900 79.00%
CYP3A4 inhibition - 0.7195 71.95%
CYP2C9 inhibition + 0.8962 89.62%
CYP2C19 inhibition + 0.7597 75.97%
CYP2D6 inhibition - 0.6451 64.51%
CYP1A2 inhibition + 0.7880 78.80%
CYP2C8 inhibition + 0.7541 75.41%
CYP inhibitory promiscuity + 0.8129 81.29%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6809 68.09%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9091 90.91%
Skin irritation - 0.7329 73.29%
Skin corrosion - 0.9180 91.80%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8642 86.42%
Micronuclear - 0.5200 52.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.7786 77.86%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7382 73.82%
Acute Oral Toxicity (c) III 0.4749 47.49%
Estrogen receptor binding + 0.8414 84.14%
Androgen receptor binding + 0.7630 76.30%
Thyroid receptor binding + 0.5822 58.22%
Glucocorticoid receptor binding + 0.7672 76.72%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7412 74.12%
Honey bee toxicity - 0.7738 77.38%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9975 99.75%

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 98.98% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.59% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.00% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 95.83% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.36% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.31% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 93.13% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.03% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.98% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.79% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.16% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.13% 86.33%
CHEMBL217 P14416 Dopamine D2 receptor 87.65% 95.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.64% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 86.14% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.89% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.17% 93.56%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 84.86% 85.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.71% 93.40%
CHEMBL2535 P11166 Glucose transporter 83.23% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.41% 95.89%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.80% 95.17%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.73% 90.24%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.64% 99.15%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.18% 90.93%

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.
Morus macroura

Cross-Links

Top
PubChem 72550798
LOTUS LTS0142126
wikiData Q104999202