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15alpha-Acetyl-dehydrosulphurenic 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 c8f26d07-0ded-4df1-bfe2-18001e842450
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives
IUPAC Name (2R)-2-[(3S,4S,10S,13R,14R,15S,17R)-4,15-diacetyloxy-3-hydroxy-4,10,13,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H50O7/c1-19(2)20(3)10-11-23(30(38)39)26-18-29(40-21(4)35)33(8)25-12-13-27-31(6,24(25)14-17-32(26,33)7)16-15-28(37)34(27,9)41-22(5)36/h12,14,19,23,26-29,37H,3,10-11,13,15-18H2,1-2,4-9H3,(H,38,39)/t23-,26-,27?,28+,29+,31-,32-,33-,34+/m1/s1
InChI Key VYLJAYZXXSJLRX-ZWKBOAIUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H50O7
Molecular Weight 570.80 g/mol
Exact Mass 570.35565393 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 6.40
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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(2R)-2-[(3S,4S,10S,13R,14R,15S,17R)-4,15-diacetyloxy-3-hydroxy-4,10,13,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
(2R)-2-((3S,4S,10S,13R,14R,15S,17R)-4,15-diacetyloxy-3-hydroxy-4,10,13,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta(a)phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid
RefChem:78883
CHEBI:215438

2D Structure

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2D Structure of 15alpha-Acetyl-dehydrosulphurenic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9900 99.00%
Caco-2 - 0.6373 63.73%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8628 86.28%
OATP2B1 inhibitior - 0.7195 71.95%
OATP1B1 inhibitior + 0.8528 85.28%
OATP1B3 inhibitior - 0.4857 48.57%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6782 67.82%
BSEP inhibitior + 0.9506 95.06%
P-glycoprotein inhibitior + 0.7789 77.89%
P-glycoprotein substrate + 0.5383 53.83%
CYP3A4 substrate + 0.7054 70.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8849 88.49%
CYP3A4 inhibition - 0.6919 69.19%
CYP2C9 inhibition - 0.8277 82.77%
CYP2C19 inhibition - 0.8629 86.29%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.9095 90.95%
CYP2C8 inhibition + 0.6328 63.28%
CYP inhibitory promiscuity - 0.8707 87.07%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7196 71.96%
Eye corrosion - 0.9934 99.34%
Eye irritation - 0.9228 92.28%
Skin irritation + 0.6820 68.20%
Skin corrosion - 0.9493 94.93%
Ames mutagenesis - 0.6381 63.81%
Human Ether-a-go-go-Related Gene inhibition - 0.5617 56.17%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.5459 54.59%
skin sensitisation - 0.7753 77.53%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7664 76.64%
Acute Oral Toxicity (c) III 0.4893 48.93%
Estrogen receptor binding + 0.6414 64.14%
Androgen receptor binding + 0.7226 72.26%
Thyroid receptor binding + 0.5817 58.17%
Glucocorticoid receptor binding + 0.8007 80.07%
Aromatase binding + 0.7383 73.83%
PPAR gamma + 0.6294 62.94%
Honey bee toxicity - 0.7293 72.93%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6455 64.55%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.90% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.82% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 97.22% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.19% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.75% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.62% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.51% 91.11%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 90.75% 94.08%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.53% 94.62%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 89.96% 94.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.30% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.90% 95.56%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 87.12% 94.97%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.18% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.75% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.61% 92.62%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.25% 97.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.36% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.71% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.33% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.26% 100.00%
CHEMBL5028 O14672 ADAM10 82.50% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.06% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 81.46% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.80% 93.00%

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 139588527
LOTUS LTS0198189
wikiData Q105299064