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Afromontoside

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 e34158d7-c9b1-4ec8-8588-6aea1c4471c8
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4-[16-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-hydroxy-7,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OCC(C)CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)C)C)(C)C)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OCC(C)CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)C)C)(C)C)O)O)O)O
InChI InChI=1S/C46H76O17/c1-20(19-57-40-35(53)32(50)30(48)21(2)58-40)10-15-46(56)43(4,5)39-28(63-46)17-27-25-9-8-23-16-24(11-13-44(23,6)26(25)12-14-45(27,39)7)60-42-37(55)34(52)38(29(18-47)61-42)62-41-36(54)33(51)31(49)22(3)59-41/h8,20-22,24-42,47-56H,9-19H2,1-7H3
InChI Key VLSAMCVCVVOMNM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H76O17
Molecular Weight 901.10 g/mol
Exact Mass 900.50825095 g/mol
Topological Polar Surface Area (TPSA) 267.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 0.59
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 11

Synonyms

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AFROMONTOSIDE
NSC-346208

2D Structure

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2D Structure of Afromontoside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7984 79.84%
Caco-2 - 0.8878 88.78%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7868 78.68%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8835 88.35%
OATP1B3 inhibitior + 0.8420 84.20%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.7179 71.79%
P-glycoprotein inhibitior + 0.7473 74.73%
P-glycoprotein substrate + 0.6796 67.96%
CYP3A4 substrate + 0.7466 74.66%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8336 83.36%
CYP3A4 inhibition - 0.9192 91.92%
CYP2C9 inhibition - 0.8672 86.72%
CYP2C19 inhibition - 0.9114 91.14%
CYP2D6 inhibition - 0.9274 92.74%
CYP1A2 inhibition - 0.9034 90.34%
CYP2C8 inhibition + 0.6855 68.55%
CYP inhibitory promiscuity - 0.9212 92.12%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5118 51.18%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9081 90.81%
Skin irritation - 0.5656 56.56%
Skin corrosion - 0.9409 94.09%
Ames mutagenesis - 0.9200 92.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8120 81.20%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.9000 90.00%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.9174 91.74%
Acute Oral Toxicity (c) III 0.5014 50.14%
Estrogen receptor binding + 0.8346 83.46%
Androgen receptor binding + 0.7377 73.77%
Thyroid receptor binding - 0.5087 50.87%
Glucocorticoid receptor binding + 0.6997 69.97%
Aromatase binding + 0.6788 67.88%
PPAR gamma + 0.7954 79.54%
Honey bee toxicity - 0.5871 58.71%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9382 93.82%

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
CHEMBL226 P30542 Adenosine A1 receptor 99.41% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.74% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.39% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.69% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.58% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.26% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.57% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.80% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.76% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.75% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.28% 89.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.38% 98.05%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.30% 89.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.27% 93.56%
CHEMBL2581 P07339 Cathepsin D 87.88% 98.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.67% 92.86%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 87.44% 94.23%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 86.86% 98.46%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.79% 86.33%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.31% 91.71%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.25% 94.08%
CHEMBL4581 P52732 Kinesin-like protein 1 83.22% 93.18%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.15% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 83.05% 97.79%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.09% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.87% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.17% 97.29%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.71% 92.62%

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.
Dracaena afromontana

Cross-Links

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PubChem 434248
LOTUS LTS0270997
wikiData Q105288639