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Dregeoside AP1

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 549b0069-6b27-4111-b73d-3156b45bcfff
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [17-acetyl-11-acetyloxy-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 3-methylbutanoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7C(CC=C6C5)C8(CCC(C8(C(C7OC(=O)C)OC(=O)CC(C)C)C)C(=O)C)O)C)C)C)C)O)OC)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7C(CC=C6C5)C8(CCC(C8(C(C7OC(=O)C)OC(=O)CC(C)C)C)C(=O)C)O)C)C)C)C)O)OC)O
InChI InChI=1S/C56H90O20/c1-26(2)21-40(59)73-52-50(71-32(8)58)44-36(56(62)20-18-35(27(3)57)55(52,56)10)16-15-33-22-34(17-19-54(33,44)9)72-41-23-37(63-11)47(29(5)67-41)74-42-24-38(64-12)48(30(6)68-42)75-43-25-39(65-13)49(31(7)69-43)76-53-46(61)51(66-14)45(60)28(4)70-53/h15,26,28-31,34-39,41-53,60-62H,16-25H2,1-14H3
InChI Key DNBGHHQKCVFJFT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H90O20
Molecular Weight 1083.30 g/mol
Exact Mass 1082.60254526 g/mol
Topological Polar Surface Area (TPSA) 241.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.85
H-Bond Acceptor 20
H-Bond Donor 3
Rotatable Bonds 17

Synonyms

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NSC375874
CHEMBL1978440
NSC-375874

2D Structure

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2D Structure of Dregeoside AP1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9478 94.78%
Caco-2 - 0.8632 86.32%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7685 76.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8533 85.33%
OATP1B3 inhibitior + 0.8417 84.17%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6782 67.82%
BSEP inhibitior + 0.9848 98.48%
P-glycoprotein inhibitior + 0.7512 75.12%
P-glycoprotein substrate + 0.7809 78.09%
CYP3A4 substrate + 0.7317 73.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8921 89.21%
CYP3A4 inhibition - 0.7132 71.32%
CYP2C9 inhibition - 0.8336 83.36%
CYP2C19 inhibition - 0.9062 90.62%
CYP2D6 inhibition - 0.9402 94.02%
CYP1A2 inhibition - 0.9159 91.59%
CYP2C8 inhibition + 0.6673 66.73%
CYP inhibitory promiscuity - 0.9022 90.22%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5761 57.61%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9011 90.11%
Skin irritation + 0.5258 52.58%
Skin corrosion - 0.9296 92.96%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7605 76.05%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.6301 63.01%
skin sensitisation - 0.8673 86.73%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7241 72.41%
Acute Oral Toxicity (c) I 0.4931 49.31%
Estrogen receptor binding + 0.8024 80.24%
Androgen receptor binding + 0.7476 74.76%
Thyroid receptor binding + 0.6117 61.17%
Glucocorticoid receptor binding + 0.8142 81.42%
Aromatase binding + 0.6785 67.85%
PPAR gamma + 0.8281 82.81%
Honey bee toxicity - 0.6448 64.48%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity + 0.9696 96.96%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.24% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.19% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.60% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.80% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.86% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.63% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.17% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.83% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.82% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.54% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.71% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 87.86% 91.19%
CHEMBL2996 Q05655 Protein kinase C delta 87.13% 97.79%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.65% 95.71%
CHEMBL5028 O14672 ADAM10 85.76% 97.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.93% 89.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.91% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 84.89% 95.93%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.39% 94.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.38% 94.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.92% 92.78%
CHEMBL1937 Q92769 Histone deacetylase 2 82.89% 94.75%
CHEMBL5255 O00206 Toll-like receptor 4 82.56% 92.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.71% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.50% 93.56%

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.
Hoya carnosa

Cross-Links

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PubChem 435772
LOTUS LTS0007285
wikiData Q104985455