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[(7R,8R,9S,10R,12S,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-3-oxo-17-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate

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 1c991ed4-aad3-49bf-9f5d-48b61575857c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
IUPAC Name [(7R,8R,9S,10R,12S,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-3-oxo-17-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H48O8/c1-18(27-17-32(7)30(4,5)41-34(9,40-27)42-32)23-10-11-24-29-25(16-28(33(23,24)8)39-20(3)36)31(6)13-12-22(37)14-21(31)15-26(29)38-19(2)35/h12-14,18,23-29H,10-11,15-17H2,1-9H3/t18-,23+,24-,25-,26+,27+,28-,29-,31-,32+,33+,34-/m0/s1
InChI Key RLGUIWFPPDEEKG-WOSGGNHHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H48O8
Molecular Weight 584.70 g/mol
Exact Mass 584.33491849 g/mol
Topological Polar Surface Area (TPSA) 97.40 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.68
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(7R,8R,9S,10R,12S,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-3-oxo-17-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9904 99.04%
Caco-2 - 0.7777 77.77%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7778 77.78%
OATP2B1 inhibitior - 0.7245 72.45%
OATP1B1 inhibitior + 0.8192 81.92%
OATP1B3 inhibitior - 0.2331 23.31%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9717 97.17%
P-glycoprotein inhibitior + 0.8252 82.52%
P-glycoprotein substrate + 0.5751 57.51%
CYP3A4 substrate + 0.7229 72.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9009 90.09%
CYP3A4 inhibition - 0.7071 70.71%
CYP2C9 inhibition - 0.7939 79.39%
CYP2C19 inhibition - 0.8255 82.55%
CYP2D6 inhibition - 0.9111 91.11%
CYP1A2 inhibition - 0.6420 64.20%
CYP2C8 inhibition + 0.7374 73.74%
CYP inhibitory promiscuity - 0.8301 83.01%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4923 49.23%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9083 90.83%
Skin irritation - 0.6177 61.77%
Skin corrosion - 0.8678 86.78%
Ames mutagenesis + 0.6186 61.86%
Human Ether-a-go-go-Related Gene inhibition + 0.7164 71.64%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5967 59.67%
skin sensitisation - 0.7758 77.58%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.4943 49.43%
Acute Oral Toxicity (c) III 0.4981 49.81%
Estrogen receptor binding + 0.7731 77.31%
Androgen receptor binding + 0.7665 76.65%
Thyroid receptor binding + 0.5915 59.15%
Glucocorticoid receptor binding + 0.8069 80.69%
Aromatase binding + 0.7582 75.82%
PPAR gamma + 0.7643 76.43%
Honey bee toxicity - 0.7009 70.09%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9884 98.84%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.37% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.97% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.53% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.80% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.62% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 89.94% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.77% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.44% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.21% 94.45%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.01% 93.04%
CHEMBL2581 P07339 Cathepsin D 87.98% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.79% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.45% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.86% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.40% 99.17%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.13% 94.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.58% 97.14%
CHEMBL226 P30542 Adenosine A1 receptor 83.53% 95.93%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.40% 95.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.83% 91.07%
CHEMBL2996 Q05655 Protein kinase C delta 80.59% 97.79%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.22% 94.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.07% 96.00%

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 162907273
LOTUS LTS0265854
wikiData Q105240020