PlantaeDB Logo
Login Sign-up

3-(2,4-dihydroxyphenyl)-7-[(Z)-2-(2,4-dihydroxyphenyl)ethenyl]-13-methyl-4,14-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2,5,7,9,11,15(20),16,18-octaene-9,17-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

Top
Internal ID cc6b6af6-0a7e-4d54-b6e1-e976ab739e13
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Hydroxyflavonoids > 5-hydroxyflavonoids
IUPAC Name 3-(2,4-dihydroxyphenyl)-7-[(Z)-2-(2,4-dihydroxyphenyl)ethenyl]-13-methyl-4,14-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2,5,7,9,11,15(20),16,18-octaene-9,17-diol
SMILES (Canonical) CC12CC(C3=C(O1)C=C(C=C3)O)C4=C(OC5=CC(=CC(=C5C4=C2)O)C=CC6=C(C=C(C=C6)O)O)C7=C(C=C(C=C7)O)O
SMILES (Isomeric) CC12CC(C3=C(O1)C=C(C=C3)O)C4=C(OC5=CC(=CC(=C5C4=C2)O)/C=C\C6=C(C=C(C=C6)O)O)C7=C(C=C(C=C7)O)O
InChI InChI=1S/C34H26O8/c1-34-15-24(22-8-6-21(37)14-29(22)42-34)31-25(16-34)32-28(40)10-17(2-3-18-4-5-19(35)12-26(18)38)11-30(32)41-33(31)23-9-7-20(36)13-27(23)39/h2-14,16,24,35-40H,15H2,1H3/b3-2-
InChI Key WJRWNDIINAGJLR-IHWYPQMZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H26O8
Molecular Weight 562.60 g/mol
Exact Mass 562.16276778 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 6.62
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 3-(2,4-dihydroxyphenyl)-7-[(Z)-2-(2,4-dihydroxyphenyl)ethenyl]-13-methyl-4,14-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2,5,7,9,11,15(20),16,18-octaene-9,17-diol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9819 98.19%
Caco-2 - 0.8309 83.09%
Blood Brain Barrier - 0.7129 71.29%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6661 66.61%
OATP2B1 inhibitior - 0.7150 71.50%
OATP1B1 inhibitior + 0.8424 84.24%
OATP1B3 inhibitior + 0.9493 94.93%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9609 96.09%
P-glycoprotein inhibitior + 0.8312 83.12%
P-glycoprotein substrate + 0.6146 61.46%
CYP3A4 substrate + 0.6742 67.42%
CYP2C9 substrate - 0.6133 61.33%
CYP2D6 substrate - 0.6801 68.01%
CYP3A4 inhibition + 0.6228 62.28%
CYP2C9 inhibition + 0.8494 84.94%
CYP2C19 inhibition + 0.7833 78.33%
CYP2D6 inhibition - 0.8460 84.60%
CYP1A2 inhibition + 0.5297 52.97%
CYP2C8 inhibition + 0.8394 83.94%
CYP inhibitory promiscuity + 0.8700 87.00%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4487 44.87%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.7628 76.28%
Skin irritation - 0.6972 69.72%
Skin corrosion - 0.9037 90.37%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9226 92.26%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.5745 57.45%
skin sensitisation - 0.7522 75.22%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.5701 57.01%
Acute Oral Toxicity (c) III 0.3829 38.29%
Estrogen receptor binding + 0.8225 82.25%
Androgen receptor binding + 0.8885 88.85%
Thyroid receptor binding + 0.6261 62.61%
Glucocorticoid receptor binding + 0.8400 84.00%
Aromatase binding + 0.5298 52.98%
PPAR gamma + 0.8044 80.44%
Honey bee toxicity - 0.7984 79.84%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9664 96.64%

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 99.74% 91.11%
CHEMBL240 Q12809 HERG 99.06% 89.76%
CHEMBL284 P27487 Dipeptidyl peptidase IV 95.58% 95.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.14% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.99% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.97% 98.95%
CHEMBL3038469 P24941 CDK2/Cyclin A 93.03% 91.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.39% 86.33%
CHEMBL236 P41143 Delta opioid receptor 92.30% 99.35%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.41% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.85% 97.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.82% 93.40%
CHEMBL242 Q92731 Estrogen receptor beta 90.33% 98.35%
CHEMBL230 P35354 Cyclooxygenase-2 90.15% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.82% 96.09%
CHEMBL3194 P02766 Transthyretin 89.63% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 88.16% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.63% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.52% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.93% 93.10%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.46% 91.71%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 86.20% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.04% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.03% 95.89%
CHEMBL4208 P20618 Proteasome component C5 85.50% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.17% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.08% 96.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 84.43% 91.79%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.22% 90.24%
CHEMBL1951 P21397 Monoamine oxidase A 83.50% 91.49%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 83.50% 83.14%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.28% 89.62%

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.
There are no matching plants.

Cross-Links

Top
PubChem 72551237
LOTUS LTS0014589
wikiData Q105307024