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Emervaridione

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 4f46381b-8de2-4f1f-8870-0661fdbd78ec
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (1S,2R,3S,8R,11R,13S,19S)-2-hydroxy-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.02,11.03,8.011,19.015,19]henicosa-4,14-diene-6,16,21-trione
SMILES (Canonical) CC1(C2CCC34CC5(C=C6C3(COC6=O)C(=C)C(C5=O)C4(C2(C=CC1=O)C)O)C)C
SMILES (Isomeric) C[C@@]12C[C@@]34CC[C@@H]5[C@@]([C@@]3([C@@H](C1=O)C(=C)[C@]46COC(=O)C6=C2)O)(C=CC(=O)C5(C)C)C
InChI InChI=1S/C25H28O5/c1-13-17-18(27)21(4)10-14-19(28)30-12-24(13,14)23(11-21)9-6-15-20(2,3)16(26)7-8-22(15,5)25(17,23)29/h7-8,10,15,17,29H,1,6,9,11-12H2,2-5H3/t15-,17+,21+,22-,23+,24-,25+/m0/s1
InChI Key PVPGSCDIOLQZOG-HWNCAFQRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H28O5
Molecular Weight 408.50 g/mol
Exact Mass 408.19367399 g/mol
Topological Polar Surface Area (TPSA) 80.70 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.93
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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(1S,2R,3S,8R,11R,13S,19S)-2-hydroxy-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.02,11.03,8.011,19.015,19]henicosa-4,14-diene-6,16,21-trione
(1S,2R,3S,8R,11R,13S,19S)-2-hydroxy-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo(11.7.1.02,11.03,8.011,19.015,19)henicosa-4,14-diene-6,16,21-trione
RefChem:136666
CHEBI:206548

2D Structure

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2D Structure of Emervaridione

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 - 0.5520 55.20%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8270 82.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8597 85.97%
OATP1B3 inhibitior + 0.8481 84.81%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.6604 66.04%
BSEP inhibitior - 0.5592 55.92%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.5833 58.33%
CYP3A4 substrate + 0.6653 66.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8927 89.27%
CYP3A4 inhibition - 0.7672 76.72%
CYP2C9 inhibition - 0.5441 54.41%
CYP2C19 inhibition - 0.7939 79.39%
CYP2D6 inhibition - 0.9331 93.31%
CYP1A2 inhibition - 0.5293 52.93%
CYP2C8 inhibition + 0.4569 45.69%
CYP inhibitory promiscuity - 0.8919 89.19%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5796 57.96%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9227 92.27%
Skin irritation - 0.5115 51.15%
Skin corrosion - 0.9245 92.45%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6631 66.31%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.5055 50.55%
skin sensitisation - 0.7759 77.59%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.6645 66.45%
Acute Oral Toxicity (c) III 0.5485 54.85%
Estrogen receptor binding + 0.7294 72.94%
Androgen receptor binding + 0.7789 77.89%
Thyroid receptor binding + 0.7211 72.11%
Glucocorticoid receptor binding + 0.7078 70.78%
Aromatase binding + 0.7962 79.62%
PPAR gamma + 0.6621 66.21%
Honey bee toxicity - 0.8765 87.65%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5334 53.34%
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 94.87% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.89% 82.69%
CHEMBL2581 P07339 Cathepsin D 93.52% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.00% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.27% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.97% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.60% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.96% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.25% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.85% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.25% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.27% 95.89%
CHEMBL5028 O14672 ADAM10 81.69% 97.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.09% 96.77%

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 56933583
LOTUS LTS0111123
wikiData Q77515237