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(2S)-2-[[(6R)-3-methyl-2-methylidene-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]heptanoyl]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 a58b181a-bee4-45c4-a5a7-3c6016a67aee
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Glycinated bile acids and derivatives
IUPAC Name (2S)-2-[[(6R)-3-methyl-2-methylidene-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]heptanoyl]amino]-2-phenylacetic acid
SMILES (Canonical) CC1C2CCC3=C4CCC(C4(CCC3C2(CCC1OS(=O)(=O)O)C)C)C(C)CCC(C)C(=C)C(=O)NC(C5=CC=CC=C5)C(=O)O
SMILES (Isomeric) C[C@H]1[C@@H]2CCC3=C4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CC[C@@H]1OS(=O)(=O)O)C)C)[C@H](C)CCC(C)C(=C)C(=O)N[C@@H](C5=CC=CC=C5)C(=O)O
InChI InChI=1S/C37H53NO7S/c1-22(24(3)34(39)38-33(35(40)41)26-10-8-7-9-11-26)12-13-23(2)28-16-17-30-27-14-15-29-25(4)32(45-46(42,43)44)19-21-37(29,6)31(27)18-20-36(28,30)5/h7-11,22-23,25,28-29,31-33H,3,12-21H2,1-2,4-6H3,(H,38,39)(H,40,41)(H,42,43,44)/t22?,23-,25+,28-,29+,31+,32+,33+,36-,37+/m1/s1
InChI Key MFZRLBIXSBCNCK-FNMYTKCTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H53NO7S
Molecular Weight 655.90 g/mol
Exact Mass 655.35427420 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 8.00
Atomic LogP (AlogP) 7.69
H-Bond Acceptor 5
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-[[(6R)-3-methyl-2-methylidene-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]heptanoyl]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 + 0.8637 86.37%
Caco-2 - 0.8558 85.58%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Plasma membrane 0.4560 45.60%
OATP2B1 inhibitior + 0.5745 57.45%
OATP1B1 inhibitior + 0.8308 83.08%
OATP1B3 inhibitior + 0.9226 92.26%
MATE1 inhibitior - 0.8831 88.31%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9149 91.49%
P-glycoprotein inhibitior + 0.7666 76.66%
P-glycoprotein substrate + 0.6248 62.48%
CYP3A4 substrate + 0.7150 71.50%
CYP2C9 substrate - 0.5949 59.49%
CYP2D6 substrate - 0.8741 87.41%
CYP3A4 inhibition - 0.7755 77.55%
CYP2C9 inhibition - 0.7023 70.23%
CYP2C19 inhibition - 0.6580 65.80%
CYP2D6 inhibition - 0.8457 84.57%
CYP1A2 inhibition - 0.7056 70.56%
CYP2C8 inhibition + 0.5152 51.52%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5500 55.00%
Carcinogenicity (trinary) Non-required 0.5990 59.90%
Eye corrosion - 0.9795 97.95%
Eye irritation - 0.9267 92.67%
Skin irritation - 0.7557 75.57%
Skin corrosion - 0.9022 90.22%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3989 39.89%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5703 57.03%
skin sensitisation - 0.8325 83.25%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.9343 93.43%
Acute Oral Toxicity (c) III 0.5937 59.37%
Estrogen receptor binding + 0.7322 73.22%
Androgen receptor binding + 0.8054 80.54%
Thyroid receptor binding - 0.5224 52.24%
Glucocorticoid receptor binding + 0.7553 75.53%
Aromatase binding + 0.6784 67.84%
PPAR gamma + 0.7087 70.87%
Honey bee toxicity - 0.7492 74.92%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5600 56.00%
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 99.18% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 98.18% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.07% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.74% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.13% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.85% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.46% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.58% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.37% 95.89%
CHEMBL5028 O14672 ADAM10 89.36% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.26% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.88% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.86% 97.14%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.56% 94.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.78% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.27% 97.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.78% 94.23%
CHEMBL4444 P04070 Vitamin K-dependent protein C 82.71% 93.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.25% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.14% 96.00%
CHEMBL226 P30542 Adenosine A1 receptor 80.99% 95.93%

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 15225914
LOTUS LTS0226590
wikiData Q105163144