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2-(4-methoxyphenyl)-2-[[3-methyl-2-methylidene-6-(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)heptanoyl]amino]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 7a6891b5-1e5d-4154-b7ea-3dc4aae78e01
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Glycinated bile acids and derivatives
IUPAC Name 2-(4-methoxyphenyl)-2-[[3-methyl-2-methylidene-6-(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)heptanoyl]amino]acetic acid
SMILES (Canonical) CC1C2CCC3=C4CCC(C4(CCC3C2(CCC1OS(=O)(=O)O)C)C)C(C)CCC(C)C(=C)C(=O)NC(C5=CC=C(C=C5)OC)C(=O)O
SMILES (Isomeric) CC1C2CCC3=C4CCC(C4(CCC3C2(CCC1OS(=O)(=O)O)C)C)C(C)CCC(C)C(=C)C(=O)NC(C5=CC=C(C=C5)OC)C(=O)O
InChI InChI=1S/C38H55NO8S/c1-22(24(3)35(40)39-34(36(41)42)26-10-12-27(46-7)13-11-26)8-9-23(2)29-16-17-31-28-14-15-30-25(4)33(47-48(43,44)45)19-21-38(30,6)32(28)18-20-37(29,31)5/h10-13,22-23,25,29-30,32-34H,3,8-9,14-21H2,1-2,4-7H3,(H,39,40)(H,41,42)(H,43,44,45)
InChI Key CTLYWHGEOLQVMU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H55NO8S
Molecular Weight 685.90 g/mol
Exact Mass 685.36483889 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 7.90
Atomic LogP (AlogP) 7.70
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(4-methoxyphenyl)-2-[[3-methyl-2-methylidene-6-(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)heptanoyl]amino]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 + 0.8977 89.77%
Caco-2 - 0.8495 84.95%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Plasma membrane 0.3955 39.55%
OATP2B1 inhibitior - 0.5704 57.04%
OATP1B1 inhibitior + 0.8279 82.79%
OATP1B3 inhibitior + 0.9259 92.59%
MATE1 inhibitior - 0.8631 86.31%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9348 93.48%
P-glycoprotein inhibitior + 0.7770 77.70%
P-glycoprotein substrate + 0.6659 66.59%
CYP3A4 substrate + 0.7187 71.87%
CYP2C9 substrate - 0.6037 60.37%
CYP2D6 substrate - 0.8592 85.92%
CYP3A4 inhibition - 0.7035 70.35%
CYP2C9 inhibition - 0.6656 66.56%
CYP2C19 inhibition - 0.6336 63.36%
CYP2D6 inhibition - 0.8416 84.16%
CYP1A2 inhibition - 0.6837 68.37%
CYP2C8 inhibition + 0.5449 54.49%
CYP inhibitory promiscuity + 0.5221 52.21%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5500 55.00%
Carcinogenicity (trinary) Non-required 0.6026 60.26%
Eye corrosion - 0.9786 97.86%
Eye irritation - 0.9213 92.13%
Skin irritation - 0.7616 76.16%
Skin corrosion - 0.9063 90.63%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4219 42.19%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5585 55.85%
skin sensitisation - 0.8332 83.32%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.9390 93.90%
Acute Oral Toxicity (c) III 0.5829 58.29%
Estrogen receptor binding + 0.7900 79.00%
Androgen receptor binding + 0.8189 81.89%
Thyroid receptor binding - 0.4921 49.21%
Glucocorticoid receptor binding + 0.7541 75.41%
Aromatase binding + 0.6867 68.67%
PPAR gamma + 0.7229 72.29%
Honey bee toxicity - 0.7671 76.71%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6100 61.00%
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
CHEMBL4040 P28482 MAP kinase ERK2 98.99% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.68% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.58% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.84% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.28% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.61% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.72% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.04% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.03% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 89.57% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.40% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.10% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.52% 96.00%
CHEMBL226 P30542 Adenosine A1 receptor 86.95% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.53% 95.89%
CHEMBL4581 P52732 Kinesin-like protein 1 84.53% 93.18%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.99% 91.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.46% 94.33%
CHEMBL5028 O14672 ADAM10 82.93% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.60% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.21% 100.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.01% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.94% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.57% 99.17%
CHEMBL1907 P15144 Aminopeptidase N 80.50% 93.31%

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 74000120
LOTUS LTS0030410
wikiData Q104969877