PlantaeDB Logo
Login Sign-up

Incarnatapeptin A

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 3230e9a5-243e-4c71-a482-1ac291f5311e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives
IUPAC Name (3S)-2-[(3R)-2-[(2S)-2-[[(3R)-2-[(2S,3S)-2-[[(2S)-2-[(3R,5R)-3,5-dimethyl-2,6-dioxabicyclo[2.2.2]octan-1-yl]-2-hydroxypropanoyl]amino]-3-hydroxy-4-methylpentanoyl]diazinane-3-carbonyl]-hydroxyamino]propanoyl]diazinane-3-carbonyl]diazinane-3-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H58N8O12/c1-18(2)27(44)26(39-33(51)34(6,52)35-14-13-22(20(4)54-35)21(5)55-35)31(48)41-24(11-8-16-37-41)30(47)43(53)19(3)28(45)40-23(10-7-15-36-40)29(46)42-25(32(49)50)12-9-17-38-42/h18-27,36-38,44,52-53H,7-17H2,1-6H3,(H,39,51)(H,49,50)/t19-,20+,21+,22?,23+,24+,25-,26-,27-,34+,35?/m0/s1
InChI Key BRARBDOBDCKGGD-WOBSXSHDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H58N8O12
Molecular Weight 782.90 g/mol
Exact Mass 782.41741932 g/mol
Topological Polar Surface Area (TPSA) 263.00 Ų
XlogP -2.90
Atomic LogP (AlogP) -1.65
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

Top
(3S)-2-[(3R)-2-[(2S)-2-[[(3R)-2-[(2S,3S)-2-[[(2S)-2-[(3R,5R)-3,5-dimethyl-2,6-dioxabicyclo[2.2.2]octan-1-yl]-2-hydroxypropanoyl]amino]-3-hydroxy-4-methylpentanoyl]diazinane-3-carbonyl]-hydroxyamino]propanoyl]diazinane-3-carbonyl]diazinane-3-carboxylic acid
(3S)-2-((3R)-2-((2S)-2-(((3R)-2-((2S,3S)-2-(((2S)-2-((3R,5R)-3,5-dimethyl-2,6-dioxabicyclo(2.2.2)octan-1-yl)-2-hydroxypropanoyl)amino)-3-hydroxy-4-methylpentanoyl)diazinane-3-carbonyl)-hydroxyamino)propanoyl)diazinane-3-carbonyl)diazinane-3-carboxylic acid
RefChem:148071
CHEBI:220199

2D Structure

Top
2D Structure of Incarnatapeptin A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7468 74.68%
Caco-2 - 0.8533 85.33%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4950 49.50%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8376 83.76%
OATP1B3 inhibitior + 0.9333 93.33%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7426 74.26%
P-glycoprotein inhibitior + 0.7363 73.63%
P-glycoprotein substrate + 0.6849 68.49%
CYP3A4 substrate + 0.6859 68.59%
CYP2C9 substrate - 0.5947 59.47%
CYP2D6 substrate - 0.8679 86.79%
CYP3A4 inhibition - 0.8145 81.45%
CYP2C9 inhibition - 0.7520 75.20%
CYP2C19 inhibition - 0.7224 72.24%
CYP2D6 inhibition - 0.8820 88.20%
CYP1A2 inhibition - 0.8321 83.21%
CYP2C8 inhibition + 0.4772 47.72%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.4802 48.02%
Eye corrosion - 0.9794 97.94%
Eye irritation - 0.9077 90.77%
Skin irritation - 0.7642 76.42%
Skin corrosion - 0.9206 92.06%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6326 63.26%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5302 53.02%
skin sensitisation - 0.8322 83.22%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8500 85.00%
Acute Oral Toxicity (c) III 0.5742 57.42%
Estrogen receptor binding + 0.8236 82.36%
Androgen receptor binding + 0.7301 73.01%
Thyroid receptor binding + 0.5325 53.25%
Glucocorticoid receptor binding + 0.6826 68.26%
Aromatase binding + 0.6314 63.14%
PPAR gamma + 0.7266 72.66%
Honey bee toxicity - 0.7147 71.47%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity - 0.5498 54.98%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.61% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.77% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.37% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 95.25% 91.03%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 94.94% 95.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.82% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.31% 96.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.88% 92.88%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.84% 96.61%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.28% 96.47%
CHEMBL4072 P07858 Cathepsin B 91.79% 93.67%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.62% 100.00%
CHEMBL3837 P07711 Cathepsin L 91.57% 96.61%
CHEMBL237 P41145 Kappa opioid receptor 91.31% 98.10%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.75% 97.14%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.39% 85.31%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 89.25% 95.36%
CHEMBL5028 O14672 ADAM10 88.53% 97.50%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 87.96% 97.86%
CHEMBL2514 O95665 Neurotensin receptor 2 87.62% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.55% 98.75%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 86.59% 95.52%
CHEMBL333 P08253 Matrix metalloproteinase-2 86.19% 96.31%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.88% 85.14%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 85.68% 96.28%
CHEMBL2431 P31751 Serine/threonine-protein kinase AKT2 85.59% 98.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.54% 93.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 85.42% 97.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.41% 98.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.19% 89.50%
CHEMBL325 Q13547 Histone deacetylase 1 84.96% 95.92%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.63% 90.08%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.62% 91.07%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 84.54% 97.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.53% 93.03%
CHEMBL4822 P56817 Beta-secretase 1 84.52% 97.35%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.37% 96.77%
CHEMBL3784 Q09472 Histone acetyltransferase p300 83.75% 93.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.70% 89.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.70% 97.47%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.54% 95.58%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 83.51% 92.86%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.21% 97.64%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.17% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.42% 99.23%
CHEMBL332 P03956 Matrix metalloproteinase-1 82.36% 94.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.61% 95.89%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.66% 94.00%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 80.50% 98.24%
CHEMBL3012 Q13946 Phosphodiesterase 7A 80.30% 99.29%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.28% 96.38%

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.
There are no matching plants.

Cross-Links

Top
PubChem 146684657
LOTUS LTS0235216
wikiData Q104944680