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CID 54705564

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 2c20e154-00ef-48e5-a486-33e42b4c3c99
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name [10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E,6E)-8-methyldeca-2,4,6-trienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H54O7/c1-10-23(2)15-13-11-12-14-16-33(40)44-31-17-20-38(9)30-22-29(39)25(4)28(21-27-34(41)24(3)26(5)43-35(27)42)37(30,8)19-18-32(38)45-36(31,6)7/h11-16,23,28-32,39,41H,4,10,17-22H2,1-3,5-9H3/b12-11+,15-13+,16-14+
InChI Key NPVINQWQGDQAJA-CAGMGGGLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H54O7
Molecular Weight 622.80 g/mol
Exact Mass 622.38695406 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 6.90
Atomic LogP (AlogP) 7.45
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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CHEBI:209261
[10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E,6E)-8-methyldeca-2,4,6-trienoate

2D Structure

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2D Structure of CID 54705564

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9796 97.96%
Caco-2 - 0.8127 81.27%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7336 73.36%
OATP2B1 inhibitior - 0.5734 57.34%
OATP1B1 inhibitior + 0.7615 76.15%
OATP1B3 inhibitior - 0.4017 40.17%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9823 98.23%
P-glycoprotein inhibitior + 0.7924 79.24%
P-glycoprotein substrate + 0.6202 62.02%
CYP3A4 substrate + 0.7381 73.81%
CYP2C9 substrate + 0.6156 61.56%
CYP2D6 substrate - 0.8803 88.03%
CYP3A4 inhibition + 0.5910 59.10%
CYP2C9 inhibition - 0.5783 57.83%
CYP2C19 inhibition - 0.5111 51.11%
CYP2D6 inhibition - 0.9052 90.52%
CYP1A2 inhibition - 0.5711 57.11%
CYP2C8 inhibition + 0.7862 78.62%
CYP inhibitory promiscuity - 0.8476 84.76%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6768 67.68%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9264 92.64%
Skin irritation - 0.6389 63.89%
Skin corrosion - 0.9333 93.33%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7432 74.32%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5533 55.33%
skin sensitisation - 0.8154 81.54%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8451 84.51%
Acute Oral Toxicity (c) III 0.4173 41.73%
Estrogen receptor binding + 0.8323 83.23%
Androgen receptor binding + 0.7328 73.28%
Thyroid receptor binding + 0.5307 53.07%
Glucocorticoid receptor binding + 0.8197 81.97%
Aromatase binding + 0.7269 72.69%
PPAR gamma + 0.7126 71.26%
Honey bee toxicity - 0.6718 67.18%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5151 51.51%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.85% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.94% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.58% 89.00%
CHEMBL2581 P07339 Cathepsin D 94.34% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.95% 96.61%
CHEMBL1937 Q92769 Histone deacetylase 2 90.93% 94.75%
CHEMBL230 P35354 Cyclooxygenase-2 90.36% 89.63%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.32% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.31% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.13% 96.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.38% 93.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.28% 89.34%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.10% 96.00%
CHEMBL204 P00734 Thrombin 85.08% 96.01%
CHEMBL340 P08684 Cytochrome P450 3A4 84.73% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.66% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.27% 97.28%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.31% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 82.92% 94.73%
CHEMBL1871 P10275 Androgen Receptor 82.38% 96.43%
CHEMBL221 P23219 Cyclooxygenase-1 82.03% 90.17%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.94% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.62% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.51% 96.90%
CHEMBL2996 Q05655 Protein kinase C delta 81.01% 97.79%
CHEMBL1977 P11473 Vitamin D receptor 80.50% 99.43%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.18% 96.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.04% 99.23%

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.
There are no matching plants.

Cross-Links

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PubChem 54705564
LOTUS LTS0264787
wikiData Q77518408