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(2S)-2-[[(E,6R)-6-[(3S,5S,9R,10S,13R,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoyl]amino]-2-(4-methoxyphenyl)acetic 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

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Internal ID 4e60a4b9-a78b-4c52-8a64-5e8f2f44b999
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Glycinated bile acids and derivatives
IUPAC Name (2S)-2-[[(E,6R)-6-[(3S,5S,9R,10S,13R,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoyl]amino]-2-(4-methoxyphenyl)acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H51NO8S/c1-22(7-6-8-23(2)33(38)37-32(34(39)40)24-9-12-26(44-5)13-10-24)29-15-16-30-28-14-11-25-21-27(45-46(41,42)43)17-19-35(25,3)31(28)18-20-36(29,30)4/h8-10,12-13,22,25,27,29,31-32H,6-7,11,14-21H2,1-5H3,(H,37,38)(H,39,40)(H,41,42,43)/b23-8+/t22-,25+,27+,29-,31+,32+,35+,36-/m1/s1
InChI Key DVGRKXIDBSBJGM-OPSMXQIZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H51NO8S
Molecular Weight 657.90 g/mol
Exact Mass 657.33353876 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 6.90
Atomic LogP (AlogP) 7.21
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-2-[[(E,6R)-6-[(3S,5S,9R,10S,13R,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoyl]amino]-2-(4-methoxyphenyl)acetic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9098 90.98%
Caco-2 - 0.8348 83.48%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Plasma membrane 0.3823 38.23%
OATP2B1 inhibitior + 0.7160 71.60%
OATP1B1 inhibitior + 0.7922 79.22%
OATP1B3 inhibitior + 0.9267 92.67%
MATE1 inhibitior - 0.8818 88.18%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9933 99.33%
P-glycoprotein inhibitior + 0.8086 80.86%
P-glycoprotein substrate + 0.6294 62.94%
CYP3A4 substrate + 0.7279 72.79%
CYP2C9 substrate - 0.6084 60.84%
CYP2D6 substrate - 0.8799 87.99%
CYP3A4 inhibition - 0.7586 75.86%
CYP2C9 inhibition - 0.6686 66.86%
CYP2C19 inhibition - 0.6414 64.14%
CYP2D6 inhibition - 0.8405 84.05%
CYP1A2 inhibition - 0.6960 69.60%
CYP2C8 inhibition + 0.5303 53.03%
CYP inhibitory promiscuity + 0.5401 54.01%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5500 55.00%
Carcinogenicity (trinary) Non-required 0.6046 60.46%
Eye corrosion - 0.9798 97.98%
Eye irritation - 0.9288 92.88%
Skin irritation - 0.7602 76.02%
Skin corrosion - 0.9040 90.40%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3677 36.77%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5274 52.74%
skin sensitisation - 0.8325 83.25%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.9158 91.58%
Acute Oral Toxicity (c) III 0.5839 58.39%
Estrogen receptor binding + 0.8066 80.66%
Androgen receptor binding + 0.8127 81.27%
Thyroid receptor binding + 0.5222 52.22%
Glucocorticoid receptor binding + 0.7604 76.04%
Aromatase binding + 0.6820 68.20%
PPAR gamma + 0.7186 71.86%
Honey bee toxicity - 0.7473 74.73%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6034 60.34%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.77% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.25% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.77% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.55% 96.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 94.25% 94.08%
CHEMBL340 P08684 Cytochrome P450 3A4 93.48% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.94% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.92% 96.00%
CHEMBL2581 P07339 Cathepsin D 91.97% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.76% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.70% 95.89%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 85.65% 94.97%
CHEMBL221 P23219 Cyclooxygenase-1 85.36% 90.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.97% 94.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.20% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.18% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.65% 82.69%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.69% 94.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.92% 95.89%
CHEMBL5028 O14672 ADAM10 80.83% 97.50%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 80.10% 92.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 15225913
LOTUS LTS0181436
wikiData Q103818346