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Scammonin 2

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 fbcd27f3-626d-48bf-8d0a-04f1e236c1a0
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,29R,30S,31S,33R)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-30-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 2-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H78O20/c1-7-9-15-18-26-19-16-13-11-10-12-14-17-20-28(47)61-39-36(63-42-35(54)32(51)29(48)23(4)56-42)25(6)58-45(40(39)62-41(55)22(3)8-2)65-38-34(53)31(50)27(21-46)60-44(38)64-37-33(52)30(49)24(5)57-43(37)59-26/h22-27,29-40,42-46,48-54H,7-21H2,1-6H3/t22?,23-,24-,25+,26?,27-,29-,30-,31-,32+,33+,34+,35-,36+,37-,38-,39-,40-,42+,43+,44+,45+/m1/s1
InChI Key QHKWTUIZHFKQCZ-BBOIZKSCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C45H78O20
Molecular Weight 939.10 g/mol
Exact Mass 938.50864487 g/mol
Topological Polar Surface Area (TPSA) 288.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 0.98
H-Bond Acceptor 20
H-Bond Donor 8
Rotatable Bonds 10

Synonyms

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CHEMBL388328

2D Structure

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2D Structure of Scammonin 2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6807 68.07%
Caco-2 - 0.8741 87.41%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8196 81.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8147 81.47%
OATP1B3 inhibitior + 0.8390 83.90%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8656 86.56%
P-glycoprotein inhibitior + 0.6945 69.45%
P-glycoprotein substrate + 0.6050 60.50%
CYP3A4 substrate + 0.6861 68.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8881 88.81%
CYP3A4 inhibition - 0.6899 68.99%
CYP2C9 inhibition - 0.8985 89.85%
CYP2C19 inhibition - 0.8467 84.67%
CYP2D6 inhibition - 0.9428 94.28%
CYP1A2 inhibition - 0.8724 87.24%
CYP2C8 inhibition + 0.5759 57.59%
CYP inhibitory promiscuity - 0.9690 96.90%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7568 75.68%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9075 90.75%
Skin irritation - 0.7803 78.03%
Skin corrosion - 0.9615 96.15%
Ames mutagenesis - 0.6978 69.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7144 71.44%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6165 61.65%
skin sensitisation - 0.9386 93.86%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.9256 92.56%
Acute Oral Toxicity (c) III 0.5743 57.43%
Estrogen receptor binding + 0.7890 78.90%
Androgen receptor binding + 0.5768 57.68%
Thyroid receptor binding - 0.5966 59.66%
Glucocorticoid receptor binding + 0.5825 58.25%
Aromatase binding + 0.5722 57.22%
PPAR gamma + 0.6571 65.71%
Honey bee toxicity - 0.7868 78.68%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5177 51.77%
Fish aquatic toxicity + 0.9302 93.02%

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
CHEMBL2581 P07339 Cathepsin D 99.07% 98.95%
CHEMBL4072 P07858 Cathepsin B 97.25% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.15% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.62% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.56% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.29% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.41% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.27% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.92% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 90.84% 97.79%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.44% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 90.28% 92.50%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 89.16% 90.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.06% 94.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.46% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 87.33% 91.19%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.29% 96.61%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.27% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.04% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.33% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.23% 90.71%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.13% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.74% 95.89%
CHEMBL220 P22303 Acetylcholinesterase 84.55% 94.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.37% 97.29%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.80% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 83.49% 94.73%
CHEMBL2514 O95665 Neurotensin receptor 2 83.25% 100.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.77% 97.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.24% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.11% 96.90%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.94% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.38% 86.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.04% 95.64%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.00% 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.
Ipomoea orizabensis

Cross-Links

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PubChem 44421681
LOTUS LTS0098077
wikiData Q105220982