PlantaeDB Logo
Login Sign-up

4-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-2-amino-3-methoxybutanoic acid

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

Top
Internal ID c9df4283-630c-4548-b0d6-e9a38359c10b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 4-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-2-amino-3-methoxybutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H68N2O15/c1-21-14-15-30-44(6,25(21)18-26(57-8)31(46)39(54)55)17-16-29-43(4,5)38(53)27(19-45(29,30)7)59-42-35(52)37(36(22(2)58-42)61-40(56)24-12-10-9-11-13-24)62-41-32(47-23(3)49)34(51)33(50)28(20-48)60-41/h9-14,22,25-38,41-42,48,50-53H,15-20,46H2,1-8H3,(H,47,49)(H,54,55)
InChI Key KFTGNFJDWFYIGG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C45H68N2O15
Molecular Weight 877.00 g/mol
Exact Mass 876.46196947 g/mol
Topological Polar Surface Area (TPSA) 266.00 Ų
XlogP 0.10
Atomic LogP (AlogP) 1.64
H-Bond Acceptor 15
H-Bond Donor 8
Rotatable Bonds 13

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 4-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-2-amino-3-methoxybutanoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6064 60.64%
Caco-2 - 0.8721 87.21%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6092 60.92%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7824 78.24%
OATP1B3 inhibitior + 0.9063 90.63%
MATE1 inhibitior - 0.8666 86.66%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7586 75.86%
P-glycoprotein inhibitior + 0.7421 74.21%
P-glycoprotein substrate + 0.6940 69.40%
CYP3A4 substrate + 0.7398 73.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8562 85.62%
CYP3A4 inhibition - 0.8151 81.51%
CYP2C9 inhibition - 0.8556 85.56%
CYP2C19 inhibition - 0.8504 85.04%
CYP2D6 inhibition - 0.9300 93.00%
CYP1A2 inhibition - 0.8674 86.74%
CYP2C8 inhibition + 0.7646 76.46%
CYP inhibitory promiscuity - 0.8682 86.82%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5990 59.90%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9056 90.56%
Skin irritation - 0.7534 75.34%
Skin corrosion - 0.9316 93.16%
Ames mutagenesis - 0.6770 67.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6831 68.31%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.6966 69.66%
skin sensitisation - 0.8515 85.15%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7300 73.00%
Acute Oral Toxicity (c) III 0.6684 66.84%
Estrogen receptor binding + 0.7762 77.62%
Androgen receptor binding + 0.6937 69.37%
Thyroid receptor binding + 0.5803 58.03%
Glucocorticoid receptor binding + 0.7827 78.27%
Aromatase binding + 0.5699 56.99%
PPAR gamma + 0.8210 82.10%
Honey bee toxicity - 0.6370 63.70%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9359 93.59%

Targets

Top

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 98.73% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.92% 96.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 96.16% 95.58%
CHEMBL2581 P07339 Cathepsin D 94.18% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 94.13% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.77% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.76% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.07% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 90.73% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.04% 95.56%
CHEMBL5028 O14672 ADAM10 89.23% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.38% 93.56%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 87.72% 91.65%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.57% 94.08%
CHEMBL340 P08684 Cytochrome P450 3A4 87.06% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.04% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.86% 95.50%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.22% 94.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.58% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.80% 95.83%
CHEMBL3401 O75469 Pregnane X receptor 84.40% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.56% 99.23%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.48% 83.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.33% 94.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.37% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.33% 89.00%

Plants that contains it

Top
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

Top
PubChem 163022761
LOTUS LTS0115899
wikiData Q105140549