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Mjkoczizhohsny-owfcurgqsa-

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 7484b46f-41a0-4b06-a09e-83158b0e6e79
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Trihydroxy bile acids, alcohols and derivatives
IUPAC Name [(2S,3R,5R,9R,10R,13R,14S,17S)-2-acetyloxy-17-[(2R,3R)-3-acetyloxy-2,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical) CC(=O)OC1CC2C(=O)C=C3C(C2(CC1OC(=O)C)C)CCC4(C3(CCC4C(C)(C(CCC(C)(C)O)OC(=O)C)O)O)C
SMILES (Isomeric) CC(=O)O[C@@H]1C[C@H]2C(=O)C=C3[C@@H]([C@]2(C[C@@H]1OC(=O)C)C)CC[C@]4([C@]3(CC[C@@H]4[C@](C)([C@@H](CCC(C)(C)O)OC(=O)C)O)O)C
InChI InChI=1S/C33H50O10/c1-18(34)41-25-16-23-24(37)15-22-21(30(23,6)17-26(25)42-19(2)35)9-13-31(7)27(10-14-33(22,31)40)32(8,39)28(43-20(3)36)11-12-29(4,5)38/h15,21,23,25-28,38-40H,9-14,16-17H2,1-8H3/t21-,23-,25+,26-,27-,28+,30+,31+,32+,33+/m0/s1
InChI Key MJKOCZIZHOHSNY-OWFCURGQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H50O10
Molecular Weight 606.70 g/mol
Exact Mass 606.34039779 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 3.57
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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MJKOCZIZHOHSNY-OWFCURGQSA-
InChI=1/C33H50O10/c1-18(34)41-25-16-23-24(37)15-22-21(30(23,6)17-26(25)42-19(2)35)9-13-31(7)27(10-14-33(22,31)40)32(8,39)28(43-20(3)36)11-12-29(4,5)38/h15,21,23,25-28,38-40H,9-14,16-17H2,1-8H3/t21-,23-,25+,26-,27-,28+,30+,31+,32+,33+/m0/s1

2D Structure

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2D Structure of Mjkoczizhohsny-owfcurgqsa-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9919 99.19%
Caco-2 - 0.7607 76.07%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8814 88.14%
OATP2B1 inhibitior - 0.7168 71.68%
OATP1B1 inhibitior + 0.8870 88.70%
OATP1B3 inhibitior - 0.3808 38.08%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.6782 67.82%
BSEP inhibitior + 0.9650 96.50%
P-glycoprotein inhibitior + 0.7535 75.35%
P-glycoprotein substrate + 0.6109 61.09%
CYP3A4 substrate + 0.7222 72.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9177 91.77%
CYP3A4 inhibition - 0.7688 76.88%
CYP2C9 inhibition - 0.8409 84.09%
CYP2C19 inhibition - 0.8869 88.69%
CYP2D6 inhibition - 0.9448 94.48%
CYP1A2 inhibition - 0.9149 91.49%
CYP2C8 inhibition + 0.6173 61.73%
CYP inhibitory promiscuity - 0.8579 85.79%
UGT catelyzed - 0.5638 56.38%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7045 70.45%
Eye corrosion - 0.9948 99.48%
Eye irritation - 0.9199 91.99%
Skin irritation + 0.7074 70.74%
Skin corrosion - 0.9560 95.60%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4018 40.18%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.5222 52.22%
skin sensitisation - 0.7797 77.97%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6056 60.56%
Acute Oral Toxicity (c) IV 0.4454 44.54%
Estrogen receptor binding + 0.6947 69.47%
Androgen receptor binding + 0.7173 71.73%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7525 75.25%
Aromatase binding + 0.7163 71.63%
PPAR gamma + 0.6846 68.46%
Honey bee toxicity - 0.7164 71.64%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9973 99.73%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.51% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.73% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 97.17% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.43% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.78% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.70% 98.95%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 94.64% 94.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.51% 94.45%
CHEMBL3922 P50579 Methionine aminopeptidase 2 93.10% 97.28%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.20% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.19% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.05% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.30% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.22% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.73% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.53% 97.14%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 84.97% 94.78%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.95% 95.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.22% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.91% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.35% 89.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.17% 91.03%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.76% 94.97%
CHEMBL5028 O14672 ADAM10 80.66% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.62% 92.62%
CHEMBL4805 Q99572 P2X purinoceptor 7 80.50% 97.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.05% 94.08%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.02% 94.62%

Plants that contains it

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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

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PubChem 10974080
LOTUS LTS0214570
wikiData Q105165474