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[7-Hydroxy-10,13-dimethyl-3-oxo-17-(3,5,6-trihydroxy-5,6-dimethylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-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 9cb27e71-4856-4e1d-b694-112f3fd5d802
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives
IUPAC Name [7-hydroxy-10,13-dimethyl-3-oxo-17-(3,5,6-trihydroxy-5,6-dimethylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H48O7/c1-16(24(34)15-29(6,36)27(3,4)35)20-8-9-21-26-22(10-11-28(20,21)5)30(7)18(13-23(26)33)12-19(32)14-25(30)37-17(2)31/h12,16,20-26,33-36H,8-11,13-15H2,1-7H3
InChI Key LENKRKAUGZSJTK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O7
Molecular Weight 520.70 g/mol
Exact Mass 520.34000387 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.56
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [7-Hydroxy-10,13-dimethyl-3-oxo-17-(3,5,6-trihydroxy-5,6-dimethylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-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 + 0.9729 97.29%
Caco-2 - 0.7533 75.33%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8440 84.40%
OATP2B1 inhibitior - 0.5733 57.33%
OATP1B1 inhibitior + 0.8353 83.53%
OATP1B3 inhibitior - 0.3652 36.52%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7782 77.82%
BSEP inhibitior + 0.6606 66.06%
P-glycoprotein inhibitior + 0.6473 64.73%
P-glycoprotein substrate + 0.5430 54.30%
CYP3A4 substrate + 0.7422 74.22%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.9063 90.63%
CYP3A4 inhibition - 0.7972 79.72%
CYP2C9 inhibition - 0.7564 75.64%
CYP2C19 inhibition - 0.7996 79.96%
CYP2D6 inhibition - 0.9508 95.08%
CYP1A2 inhibition - 0.8775 87.75%
CYP2C8 inhibition + 0.4808 48.08%
CYP inhibitory promiscuity - 0.9189 91.89%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7027 70.27%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9482 94.82%
Skin irritation + 0.6320 63.20%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3727 37.27%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5333 53.33%
skin sensitisation - 0.8358 83.58%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7562 75.62%
Acute Oral Toxicity (c) I 0.4699 46.99%
Estrogen receptor binding + 0.7542 75.42%
Androgen receptor binding + 0.7792 77.92%
Thyroid receptor binding + 0.5706 57.06%
Glucocorticoid receptor binding + 0.7791 77.91%
Aromatase binding + 0.7685 76.85%
PPAR gamma + 0.5723 57.23%
Honey bee toxicity - 0.7339 73.39%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9966 99.66%

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 99.17% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.99% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.72% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.34% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.54% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.42% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.84% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 90.73% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.95% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.68% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 86.99% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.10% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.69% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.65% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 84.16% 95.93%
CHEMBL340 P08684 Cytochrome P450 3A4 83.73% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.68% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.63% 97.14%
CHEMBL1902 P62942 FK506-binding protein 1A 83.38% 97.05%
CHEMBL2996 Q05655 Protein kinase C delta 83.09% 97.79%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.01% 83.10%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.40% 85.31%
CHEMBL5028 O14672 ADAM10 82.27% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.05% 95.56%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 81.66% 92.68%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.12% 92.62%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.63% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.57% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.17% 91.07%

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 14160335
LOTUS LTS0068236
wikiData Q105150663