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Erythynone

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 17464421-bd25-4f61-aad1-75572eb26dd2
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Rotenoids > Rotenones
IUPAC Name 10,17,18-trimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,9,11,15,17,19-heptaen-13-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H24O7/c1-24(2)7-6-12-22-14(9-18(28-5)23(12)31-24)21(25)20-13-8-16(26-3)17(27-4)10-15(13)29-11-19(20)30-22/h6-10,19-20H,11H2,1-5H3
InChI Key MFTMKRIDUBXOMI-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H24O7
Molecular Weight 424.40 g/mol
Exact Mass 424.15220310 g/mol
Topological Polar Surface Area (TPSA) 72.50 Ų
XlogP 3.70
Atomic LogP (AlogP) 4.02
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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10,17,18-trimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,9,11,15,17,19-heptaen-13-one
10,17,18-trimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo(12.8.0.03,12.04,9.015,20)docosa-3,5,9,11,15,17,19-heptaen-13-one
RefChem:137813
128700-25-4
(+)-2,3,10-Trimethoxy-6'',6''-dimethylpyrano[2'',3'':9,8]rotenone
LMPK12060022
5,9,10-Trimethoxy-3,3-dimethyl-13,13a-dihydro-3H,7aH-pyrano[2,3-c 6,5-f']dichromen-7-one
5,9,10-Trimethoxy-3,3-dimethyl-13,13a-dihydro-3H,7aH-pyrano[2,3-c;6,5-f']dichromen-7-one
924902-74-9

2D Structure

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2D Structure of Erythynone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9896 98.96%
Caco-2 + 0.7537 75.37%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7581 75.81%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9229 92.29%
OATP1B3 inhibitior + 0.9832 98.32%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9643 96.43%
P-glycoprotein inhibitior + 0.9024 90.24%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6572 65.72%
CYP2C9 substrate - 0.7953 79.53%
CYP2D6 substrate - 0.7997 79.97%
CYP3A4 inhibition + 0.8116 81.16%
CYP2C9 inhibition - 0.9070 90.70%
CYP2C19 inhibition + 0.8993 89.93%
CYP2D6 inhibition + 0.6513 65.13%
CYP1A2 inhibition + 0.9107 91.07%
CYP2C8 inhibition - 0.5792 57.92%
CYP inhibitory promiscuity + 0.6160 61.60%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5383 53.83%
Eye corrosion - 0.9839 98.39%
Eye irritation - 0.7066 70.66%
Skin irritation - 0.8285 82.85%
Skin corrosion - 0.9691 96.91%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4299 42.99%
Micronuclear + 0.5459 54.59%
Hepatotoxicity + 0.7625 76.25%
skin sensitisation - 0.6652 66.52%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity + 0.5729 57.29%
Acute Oral Toxicity (c) III 0.5554 55.54%
Estrogen receptor binding + 0.9185 91.85%
Androgen receptor binding + 0.6881 68.81%
Thyroid receptor binding + 0.7831 78.31%
Glucocorticoid receptor binding + 0.8482 84.82%
Aromatase binding - 0.6555 65.55%
PPAR gamma + 0.8362 83.62%
Honey bee toxicity + 0.5558 55.58%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9183 91.83%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.95% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.46% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.53% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.49% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.87% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.97% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.33% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.32% 92.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.07% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.98% 86.33%
CHEMBL2535 P11166 Glucose transporter 85.76% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.10% 94.45%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 84.77% 82.67%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.60% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 83.84% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.56% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.43% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.20% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.66% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.51% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.41% 99.23%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.08% 95.71%

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.
Piscidia piscipula

Cross-Links

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PubChem 14704460
LOTUS LTS0103950
wikiData Q105163009