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Nepapakistamine

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 eeb5d45a-0abb-415e-8a12-b7e45f07d418
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 16-oxosteroids
IUPAC Name [(2S,3S,4R,5R,8R,9S,10R,13S,14S)-4-acetyloxy-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
SMILES (Canonical) CC=C(C)C(=O)NC1C(CC2(C(C1OC(=O)C)CCC3C2CCC4(C3CC=C4C(C)NC)C)C)OC(=O)C
SMILES (Isomeric) C/C=C(\C)/C(=O)N[C@H]1[C@H](C[C@]2([C@H]([C@H]1OC(=O)C)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4[C@H](C)NC)C)C)OC(=O)C
InChI InChI=1S/C31H48N2O5/c1-9-17(2)29(36)33-27-26(37-19(4)34)16-31(7)24-14-15-30(6)22(18(3)32-8)12-13-23(30)21(24)10-11-25(31)28(27)38-20(5)35/h9,12,18,21,23-28,32H,10-11,13-16H2,1-8H3,(H,33,36)/b17-9+/t18-,21-,23-,24-,25-,26-,27-,28+,30+,31+/m0/s1
InChI Key RDGDPUWHVFLIIR-MIFLDMCISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H48N2O5
Molecular Weight 528.70 g/mol
Exact Mass 528.35632264 g/mol
Topological Polar Surface Area (TPSA) 93.70 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.71
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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((2S,3S,4R,5R,8R,9S,10R,13S,14S)-4-acetyloxy-10,13-dimethyl-17-((1S)-1-(methylamino)ethyl)-3-(((E)-2-methylbut-2-enoyl)amino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta(a)phenanthren-2-yl) acetate
[(2S,3S,4R,5R,8R,9S,10R,13S,14S)-4-acetyloxy-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
RefChem:165447
CHEMBL500603
SCHEMBL29694179
BDBM50242346
[(20S)-20-(N-methylamino)-3beta-(tigloylamino)-5alpha-pregn-16-en-2 beta,4 beta-diacetate]

2D Structure

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2D Structure of Nepapakistamine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9680 96.80%
Caco-2 - 0.7326 73.26%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6349 63.49%
OATP2B1 inhibitior - 0.7204 72.04%
OATP1B1 inhibitior + 0.8451 84.51%
OATP1B3 inhibitior + 0.9090 90.90%
MATE1 inhibitior - 0.5672 56.72%
OCT2 inhibitior - 0.6893 68.93%
BSEP inhibitior + 0.9838 98.38%
P-glycoprotein inhibitior + 0.8130 81.30%
P-glycoprotein substrate - 0.5664 56.64%
CYP3A4 substrate + 0.7212 72.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8534 85.34%
CYP3A4 inhibition - 0.8234 82.34%
CYP2C9 inhibition - 0.5899 58.99%
CYP2C19 inhibition - 0.6493 64.93%
CYP2D6 inhibition - 0.9302 93.02%
CYP1A2 inhibition - 0.7974 79.74%
CYP2C8 inhibition + 0.4712 47.12%
CYP inhibitory promiscuity - 0.5739 57.39%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9520 95.20%
Carcinogenicity (trinary) Non-required 0.5768 57.68%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9447 94.47%
Skin irritation - 0.7168 71.68%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8297 82.97%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.6369 63.69%
skin sensitisation - 0.8724 87.24%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7628 76.28%
Acute Oral Toxicity (c) III 0.4759 47.59%
Estrogen receptor binding + 0.7830 78.30%
Androgen receptor binding + 0.7231 72.31%
Thyroid receptor binding + 0.6456 64.56%
Glucocorticoid receptor binding + 0.7551 75.51%
Aromatase binding + 0.6836 68.36%
PPAR gamma + 0.6695 66.95%
Honey bee toxicity - 0.5598 55.98%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9914 99.14%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.29% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.97% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.97% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 91.37% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.05% 97.25%
CHEMBL2581 P07339 Cathepsin D 90.27% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.81% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.58% 92.88%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.78% 91.03%
CHEMBL340 P08684 Cytochrome P450 3A4 87.42% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.41% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.40% 95.56%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.54% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.71% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.31% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.27% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.50% 94.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.37% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.85% 95.89%
CHEMBL259 P32245 Melanocortin receptor 4 82.69% 95.38%
CHEMBL5028 O14672 ADAM10 82.28% 97.50%
CHEMBL1871 P10275 Androgen Receptor 82.08% 96.43%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.58% 91.24%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.57% 93.03%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 80.71% 97.53%

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 10075640
LOTUS LTS0193035
wikiData Q104888983