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Corotoxigenin

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 99177906-efb2-4dda-a957-3d12afedc0b4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives
IUPAC Name (3S,5S,8R,9S,10R,13R,14S,17R)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
SMILES (Canonical) CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5C3(CCC(C5)O)C=O
SMILES (Isomeric) C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@@H]5[C@@]3(CC[C@@H](C5)O)C=O
InChI InChI=1S/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3/t15-,16-,17+,18-,19+,21+,22+,23-/m0/s1
InChI Key JNTNUSUPTSNMNJ-AULARHRYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H32O5
Molecular Weight 388.50 g/mol
Exact Mass 388.22497412 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 1.30
Atomic LogP (AlogP) 2.78
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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468-20-2
5-alpha-CARD-20(22)-ENOLIDE, 3-beta,14-DIHYDROXY-19-OXO-
Card-20(22)-enolide, 3,14-dihydroxy-19-oxo-, (3-beta,5-alpha)-
SCHEMBL21578191
JNTNUSUPTSNMNJ-AULARHRYSA-N
3,14-Dihydroxy-19-oxocard-20(22)-enolide, (3.beta.,5.alpha.)-
5.alpha.-Card-20(22)-enolide, 3.beta.,14-dihydroxy-19-oxo-
Card-20(22)-enolide, 3,14-dihydroxy-19-oxo-, (3.beta.,5.alpha.)-

2D Structure

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2D Structure of Corotoxigenin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9931 99.31%
Caco-2 - 0.6134 61.34%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8875 88.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9142 91.42%
OATP1B3 inhibitior + 0.9650 96.50%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6009 60.09%
BSEP inhibitior + 0.7705 77.05%
P-glycoprotein inhibitior - 0.8754 87.54%
P-glycoprotein substrate + 0.6934 69.34%
CYP3A4 substrate + 0.6835 68.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9007 90.07%
CYP3A4 inhibition - 0.8360 83.60%
CYP2C9 inhibition - 0.9283 92.83%
CYP2C19 inhibition - 0.9286 92.86%
CYP2D6 inhibition - 0.9370 93.70%
CYP1A2 inhibition - 0.9012 90.12%
CYP2C8 inhibition - 0.6766 67.66%
CYP inhibitory promiscuity - 0.9269 92.69%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5014 50.14%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9661 96.61%
Skin irritation - 0.5116 51.16%
Skin corrosion - 0.9306 93.06%
Ames mutagenesis - 0.6270 62.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4322 43.22%
Micronuclear - 0.7600 76.00%
Hepatotoxicity + 0.5307 53.07%
skin sensitisation - 0.8806 88.06%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.6568 65.68%
Acute Oral Toxicity (c) III 0.4523 45.23%
Estrogen receptor binding + 0.9662 96.62%
Androgen receptor binding + 0.8523 85.23%
Thyroid receptor binding + 0.5787 57.87%
Glucocorticoid receptor binding + 0.9087 90.87%
Aromatase binding + 0.7227 72.27%
PPAR gamma - 0.5259 52.59%
Honey bee toxicity - 0.7759 77.59%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9935 99.35%

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
CHEMBL1994 P08235 Mineralocorticoid receptor 95.96% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.78% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.88% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.57% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.31% 82.69%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.30% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.25% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.35% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.24% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.88% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.86% 93.04%
CHEMBL1871 P10275 Androgen Receptor 83.16% 96.43%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.93% 99.23%
CHEMBL3038469 P24941 CDK2/Cyclin A 82.78% 91.38%
CHEMBL4208 P20618 Proteasome component C5 81.99% 90.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.73% 81.11%

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.
Anemone narcissiflora
Asclepias curassavica
Coronilla scorpioides
Coronilla valentina subsp. glauca
Hyperbaena columbica
Viburnum lantanoides

Cross-Links

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PubChem 12302397
NPASS NPC170022
LOTUS LTS0043437
wikiData Q105132108