PlantaeDB Logo
Login Sign-up

4-O-Demethylhypothemycin

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 b672490e-20d7-48f6-86dd-1f3143dc38ae
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Zearalenones
IUPAC Name (2R,4R,6S,7S,9Z,12S)-6,7,16,18-tetrahydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
SMILES (Canonical) CC1CC=CC(=O)C(C(CC2C(O2)C3=C(C(=CC(=C3)O)O)C(=O)O1)O)O
SMILES (Isomeric) C[C@H]1C/C=C\C(=O)[C@H]([C@H](C[C@@H]2[C@H](O2)C3=C(C(=CC(=C3)O)O)C(=O)O1)O)O
InChI InChI=1S/C18H20O8/c1-8-3-2-4-11(20)16(23)13(22)7-14-17(26-14)10-5-9(19)6-12(21)15(10)18(24)25-8/h2,4-6,8,13-14,16-17,19,21-23H,3,7H2,1H3/b4-2-/t8-,13-,14+,16+,17+/m0/s1
InChI Key TVTWZJGIBKNRLB-WRPUWGFISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C18H20O8
Molecular Weight 364.30 g/mol
Exact Mass 364.11581759 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 0.72
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 0

Synonyms

Top
(2R,4R,6S,7S,9Z,12S)-6,7,16,18-tetrahydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
(2R,4R,6S,7S,9Z,12S)-6,7,16,18-tetrahydroxy-12-methyl-3,13-dioxatricyclo(13.4.0.02,4)nonadeca-1(15),9,16,18-tetraene-8,14-dione
RefChem:100212
CHEMBL518087
SCHEMBL13522684
CHEBI:198715

2D Structure

Top
2D Structure of 4-O-Demethylhypothemycin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9138 91.38%
Caco-2 - 0.8104 81.04%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4427 44.27%
OATP2B1 inhibitior - 0.7203 72.03%
OATP1B1 inhibitior + 0.8799 87.99%
OATP1B3 inhibitior + 0.9564 95.64%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.8735 87.35%
P-glycoprotein inhibitior - 0.8044 80.44%
P-glycoprotein substrate - 0.8481 84.81%
CYP3A4 substrate + 0.6266 62.66%
CYP2C9 substrate - 0.8103 81.03%
CYP2D6 substrate - 0.8672 86.72%
CYP3A4 inhibition - 0.7923 79.23%
CYP2C9 inhibition - 0.9232 92.32%
CYP2C19 inhibition - 0.9173 91.73%
CYP2D6 inhibition - 0.9388 93.88%
CYP1A2 inhibition - 0.9075 90.75%
CYP2C8 inhibition - 0.7786 77.86%
CYP inhibitory promiscuity - 0.9843 98.43%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5387 53.87%
Eye corrosion - 0.9788 97.88%
Eye irritation - 0.9218 92.18%
Skin irritation - 0.5954 59.54%
Skin corrosion - 0.8843 88.43%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6533 65.33%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.6206 62.06%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.5223 52.23%
Acute Oral Toxicity (c) III 0.4316 43.16%
Estrogen receptor binding + 0.7012 70.12%
Androgen receptor binding + 0.7263 72.63%
Thyroid receptor binding - 0.7034 70.34%
Glucocorticoid receptor binding + 0.7528 75.28%
Aromatase binding + 0.5266 52.66%
PPAR gamma - 0.6298 62.98%
Honey bee toxicity - 0.8750 87.50%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9388 93.88%

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 99.14% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.01% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.58% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.50% 98.95%
CHEMBL4208 P20618 Proteasome component C5 91.93% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 91.20% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.95% 97.09%
CHEMBL4530 P00488 Coagulation factor XIII 89.33% 96.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.19% 93.40%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.80% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.78% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.59% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.32% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.66% 86.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.32% 93.99%
CHEMBL1929 P47989 Xanthine dehydrogenase 84.62% 96.12%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.36% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.24% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.20% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 82.81% 94.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.54% 99.15%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.89% 96.95%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.62% 80.00%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 80.71% 91.83%

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 16091602
LOTUS LTS0001159
wikiData Q75062881