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[(2R,3S,4R,5S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-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 5056ee05-26ae-4278-873c-c994c1e80c4a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids
IUPAC Name [(2R,3S,4R,5S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H46N2O5/c1-18(34(5)6)23-13-14-24-22-11-12-26-29(40-19(2)36)28(35-30(38)20-9-7-8-10-21(20)31(35)39)27(37)17-33(26,4)25(22)15-16-32(23,24)3/h7-10,18,22-29,37H,11-17H2,1-6H3/t18-,22-,23+,24-,25-,26+,27+,28-,29+,32+,33+/m0/s1
InChI Key YUUHBLRWEZLNID-KRLRGZGNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H46N2O5
Molecular Weight 550.70 g/mol
Exact Mass 550.34067257 g/mol
Topological Polar Surface Area (TPSA) 87.20 Ų
XlogP 5.70
Atomic LogP (AlogP) 4.77
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4R,5S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-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 + 0.9529 95.29%
Caco-2 - 0.7940 79.40%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5880 58.80%
OATP2B1 inhibitior - 0.5718 57.18%
OATP1B1 inhibitior + 0.8798 87.98%
OATP1B3 inhibitior + 0.9260 92.60%
MATE1 inhibitior - 0.8020 80.20%
OCT2 inhibitior - 0.7572 75.72%
BSEP inhibitior + 0.9271 92.71%
P-glycoprotein inhibitior + 0.7511 75.11%
P-glycoprotein substrate - 0.5307 53.07%
CYP3A4 substrate + 0.7521 75.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6639 66.39%
CYP3A4 inhibition - 0.7065 70.65%
CYP2C9 inhibition - 0.6806 68.06%
CYP2C19 inhibition - 0.7978 79.78%
CYP2D6 inhibition - 0.9322 93.22%
CYP1A2 inhibition - 0.8553 85.53%
CYP2C8 inhibition - 0.7878 78.78%
CYP inhibitory promiscuity - 0.9132 91.32%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6281 62.81%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9345 93.45%
Skin irritation - 0.7927 79.27%
Skin corrosion - 0.9138 91.38%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7226 72.26%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.6319 63.19%
skin sensitisation - 0.8884 88.84%
Respiratory toxicity + 0.9444 94.44%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7268 72.68%
Acute Oral Toxicity (c) III 0.6293 62.93%
Estrogen receptor binding + 0.8249 82.49%
Androgen receptor binding + 0.7301 73.01%
Thyroid receptor binding - 0.4887 48.87%
Glucocorticoid receptor binding + 0.6471 64.71%
Aromatase binding + 0.6632 66.32%
PPAR gamma + 0.7064 70.64%
Honey bee toxicity - 0.6877 68.77%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9666 96.66%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.18% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.61% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 96.88% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.87% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.58% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.45% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 91.97% 94.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.22% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.12% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.04% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 86.81% 90.17%
CHEMBL204 P00734 Thrombin 86.75% 96.01%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.69% 96.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.69% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.45% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.09% 97.14%
CHEMBL226 P30542 Adenosine A1 receptor 84.88% 95.93%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.67% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.37% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.29% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.54% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 83.02% 91.19%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.59% 94.78%
CHEMBL5028 O14672 ADAM10 80.26% 97.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.04% 97.28%

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.
Pachysandra procumbens

Cross-Links

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PubChem 162901653
LOTUS LTS0045813
wikiData Q105364972