PlantaeDB Logo
Login Sign-up

[(4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-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

Top
Internal ID 2dacfda5-f407-4bb8-9475-761f0e071ab9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 16-oxosteroids
IUPAC Name [(4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H46N2O3/c1-20(34(5)6)24-14-15-25-23-12-13-27-29(37-21(2)35)28(33-30(36)22-10-8-7-9-11-22)17-19-32(27,4)26(23)16-18-31(24,25)3/h7-11,17,20,23-27,29H,12-16,18-19H2,1-6H3,(H,33,36)/t20-,23-,24+,25-,26-,27-,29+,31+,32+/m0/s1
InChI Key LANJPWZPYVPLQZ-SKMXPDMESA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H46N2O3
Molecular Weight 506.70 g/mol
Exact Mass 506.35084333 g/mol
Topological Polar Surface Area (TPSA) 58.60 Ų
XlogP 6.70
Atomic LogP (AlogP) 6.06
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

Top
BDBM50412082

2D Structure

Top
2D Structure of [(4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9738 97.38%
Caco-2 - 0.7508 75.08%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6686 66.86%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.8937 89.37%
OATP1B3 inhibitior + 0.9245 92.45%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9682 96.82%
P-glycoprotein inhibitior + 0.8145 81.45%
P-glycoprotein substrate - 0.5259 52.59%
CYP3A4 substrate + 0.7414 74.14%
CYP2C9 substrate - 0.8111 81.11%
CYP2D6 substrate - 0.6947 69.47%
CYP3A4 inhibition + 0.6539 65.39%
CYP2C9 inhibition + 0.5350 53.50%
CYP2C19 inhibition + 0.5545 55.45%
CYP2D6 inhibition - 0.8722 87.22%
CYP1A2 inhibition - 0.6317 63.17%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity + 0.7238 72.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9120 91.20%
Carcinogenicity (trinary) Non-required 0.5856 58.56%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9607 96.07%
Skin irritation - 0.7632 76.32%
Skin corrosion - 0.9217 92.17%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8926 89.26%
Micronuclear + 0.6100 61.00%
Hepatotoxicity + 0.6622 66.22%
skin sensitisation - 0.8621 86.21%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6590 65.90%
Acute Oral Toxicity (c) III 0.5805 58.05%
Estrogen receptor binding + 0.8183 81.83%
Androgen receptor binding + 0.7679 76.79%
Thyroid receptor binding - 0.4883 48.83%
Glucocorticoid receptor binding + 0.7303 73.03%
Aromatase binding + 0.6962 69.62%
PPAR gamma + 0.7360 73.60%
Honey bee toxicity - 0.7311 73.11%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 1.0000 100.00%

Targets

Top

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 97.22% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.20% 90.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.10% 94.62%
CHEMBL5028 O14672 ADAM10 91.04% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.18% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.36% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.86% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.62% 97.25%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.33% 94.08%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 86.12% 81.11%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.71% 94.23%
CHEMBL2581 P07339 Cathepsin D 85.60% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 83.67% 91.19%
CHEMBL2535 P11166 Glucose transporter 83.61% 98.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.25% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.76% 93.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.83% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.19% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.60% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.10% 86.33%

Plants that contains it

Top
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

Top
PubChem 44584024
NPASS NPC473922
ChEMBL CHEMBL455316
LOTUS LTS0258885
wikiData Q105148758