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(2S)-2-[[(E,6R)-2-methyl-6-[(3S,4S,5S,9R,10S,13R,17R)-4,10,13-trimethyl-3-sulfooxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoyl]amino]-2-phenylacetic 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 ea132d89-4e18-464c-bfde-5dee95905607
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)-2-methyl-6-[(3S,4S,5S,9R,10S,13R,17R)-4,10,13-trimethyl-3-sulfooxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoyl]amino]-2-phenylacetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H51NO7S/c1-22(10-9-11-23(2)33(38)37-32(34(39)40)25-12-7-6-8-13-25)27-16-17-29-26-14-15-28-24(3)31(44-45(41,42)43)19-21-36(28,5)30(26)18-20-35(27,29)4/h6-8,11-13,22,24,27-28,30-32H,9-10,14-21H2,1-5H3,(H,37,38)(H,39,40)(H,41,42,43)/b23-11+/t22-,24+,27-,28+,30+,31+,32+,35-,36+/m1/s1
InChI Key FALJDIZCUAMADD-PTRZXCLPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H51NO7S
Molecular Weight 641.90 g/mol
Exact Mass 641.33862414 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 7.45
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8786 87.86%
Caco-2 - 0.8473 84.73%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Plasma membrane 0.4475 44.75%
OATP2B1 inhibitior + 0.7141 71.41%
OATP1B1 inhibitior + 0.8024 80.24%
OATP1B3 inhibitior + 0.9232 92.32%
MATE1 inhibitior - 0.8818 88.18%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9931 99.31%
P-glycoprotein inhibitior + 0.8004 80.04%
P-glycoprotein substrate + 0.6099 60.99%
CYP3A4 substrate + 0.7189 71.89%
CYP2C9 substrate - 0.5949 59.49%
CYP2D6 substrate - 0.8925 89.25%
CYP3A4 inhibition - 0.8197 81.97%
CYP2C9 inhibition - 0.7102 71.02%
CYP2C19 inhibition - 0.6679 66.79%
CYP2D6 inhibition - 0.8450 84.50%
CYP1A2 inhibition - 0.7183 71.83%
CYP2C8 inhibition + 0.5056 50.56%
CYP inhibitory promiscuity + 0.5213 52.13%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5500 55.00%
Carcinogenicity (trinary) Non-required 0.6011 60.11%
Eye corrosion - 0.9808 98.08%
Eye irritation - 0.9344 93.44%
Skin irritation - 0.7537 75.37%
Skin corrosion - 0.8991 89.91%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7433 74.33%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5577 55.77%
skin sensitisation - 0.8318 83.18%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.9528 95.28%
Acute Oral Toxicity (c) III 0.5957 59.57%
Estrogen receptor binding + 0.7441 74.41%
Androgen receptor binding + 0.8219 82.19%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7769 77.69%
Aromatase binding + 0.6754 67.54%
PPAR gamma + 0.6994 69.94%
Honey bee toxicity - 0.7338 73.38%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
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 98.69% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.01% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 97.85% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.32% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.86% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.14% 96.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.33% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 90.16% 94.08%
CHEMBL340 P08684 Cytochrome P450 3A4 89.08% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.66% 94.45%
CHEMBL5028 O14672 ADAM10 88.63% 97.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.35% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.11% 86.33%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.28% 94.23%
CHEMBL4444 P04070 Vitamin K-dependent protein C 82.61% 93.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.49% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.37% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.28% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.75% 97.09%

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 15225916
LOTUS LTS0025022
wikiData Q104992311