PlantaeDB Logo
Login Sign-up

Victorin C

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 7f78457a-7152-4f84-b7f6-f66a21e41068
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,4S,7E,10S)-4-[[(2S,3R)-6-amino-2-[[(2S)-5,5-dichloro-2-[(2,2-dihydroxyacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxyhexanoyl]amino]-7-(chloromethylidene)-14-hydroxy-5,8,13-trioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.3.0]pentadec-1(12)-ene-10-carboxylic acid
SMILES (Canonical) CC(C)C1C(C(=O)NC(=CCl)C(=O)NC(CC2=C(O1)CC(C2=O)O)C(=O)O)NC(=O)C(C(CCCN)O)NC(=O)C(CC(C)C(Cl)Cl)NC(=O)C(O)O
SMILES (Isomeric) CC(C)[C@H]1[C@@H](C(=O)N/C(=C/Cl)/C(=O)N[C@@H](CC2=C(O1)CC(C2=O)O)C(=O)O)NC(=O)[C@H]([C@@H](CCCN)O)NC(=O)[C@H](CC(C)C(Cl)Cl)NC(=O)C(O)O
InChI InChI=1S/C31H45Cl3N6O13/c1-11(2)23-21(28(47)38-16(10-32)26(45)37-15(30(49)50)8-13-19(53-23)9-18(42)22(13)43)40-27(46)20(17(41)5-4-6-35)39-25(44)14(7-12(3)24(33)34)36-29(48)31(51)52/h10-12,14-15,17-18,20-21,23-24,31,41-42,51-52H,4-9,35H2,1-3H3,(H,36,48)(H,37,45)(H,38,47)(H,39,44)(H,40,46)(H,49,50)/b16-10+/t12?,14-,15-,17+,18?,20-,21-,23-/m0/s1
InChI Key LMRCOCQPONDBMR-NLTLFHTOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H45Cl3N6O13
Molecular Weight 816.10 g/mol
Exact Mass 814.211019 g/mol
Topological Polar Surface Area (TPSA) 316.00 Ų
XlogP -2.80
Atomic LogP (AlogP) -2.52
H-Bond Acceptor 13
H-Bond Donor 11
Rotatable Bonds 15

Synonyms

Top
Victorin
(2S,3S,9S)-3-{[(2S,3R)-6-amino-2-({(2S)-5,5-dichloro-2-[(dihydroxyacetyl)amino]-4-methylpentanoyl}amino)-3-hydroxyhexanoyl]amino}-6-(chloromethylene)-12-hydroxy-2-isopropyl-4,7,11-trioxo-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[k][1,5,8]oxadiazacyclododecine-9-carboxylic acid
CHEBI:73154
Q27105005
(3S,4S,7E,10S)-4-[[(2S,3R)-6-amino-2-[[(2S)-5,5-dichloro-2-[(2,2-dihydroxyacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxyhexanoyl]amino]-7-(chloromethylidene)-14-hydroxy-5,8,13-trioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.3.0]pentadec-1(12)-ene-10-carboxylic acid

2D Structure

Top
2D Structure of Victorin C

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8554 85.54%
Caco-2 - 0.8746 87.46%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5303 53.03%
OATP2B1 inhibitior - 0.5799 57.99%
OATP1B1 inhibitior + 0.8453 84.53%
OATP1B3 inhibitior + 0.9284 92.84%
MATE1 inhibitior - 0.9446 94.46%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.5489 54.89%
P-glycoprotein inhibitior + 0.7037 70.37%
P-glycoprotein substrate + 0.8550 85.50%
CYP3A4 substrate + 0.7137 71.37%
CYP2C9 substrate + 0.6050 60.50%
CYP2D6 substrate - 0.8545 85.45%
CYP3A4 inhibition - 0.9242 92.42%
CYP2C9 inhibition - 0.8156 81.56%
CYP2C19 inhibition - 0.7703 77.03%
CYP2D6 inhibition - 0.9027 90.27%
CYP1A2 inhibition - 0.8238 82.38%
CYP2C8 inhibition + 0.6804 68.04%
CYP inhibitory promiscuity - 0.9461 94.61%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.4431 44.31%
Eye corrosion - 0.9811 98.11%
Eye irritation - 0.9092 90.92%
Skin irritation - 0.7462 74.62%
Skin corrosion - 0.9143 91.43%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6481 64.81%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5137 51.37%
skin sensitisation - 0.8320 83.20%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.6225 62.25%
Acute Oral Toxicity (c) III 0.5864 58.64%
Estrogen receptor binding + 0.7628 76.28%
Androgen receptor binding + 0.6657 66.57%
Thyroid receptor binding + 0.5422 54.22%
Glucocorticoid receptor binding + 0.6605 66.05%
Aromatase binding + 0.6454 64.54%
PPAR gamma + 0.6952 69.52%
Honey bee toxicity - 0.7232 72.32%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.7305 73.05%

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
CHEMBL221 P23219 Cyclooxygenase-1 98.58% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.17% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.46% 91.11%
CHEMBL3837 P07711 Cathepsin L 97.33% 96.61%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 96.94% 92.29%
CHEMBL4040 P28482 MAP kinase ERK2 96.85% 83.82%
CHEMBL2581 P07339 Cathepsin D 96.82% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 96.09% 96.47%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.29% 89.34%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 94.20% 95.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.61% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.55% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.05% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.00% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.77% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.50% 93.56%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 90.73% 88.42%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.34% 98.05%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.75% 89.50%
CHEMBL2514 O95665 Neurotensin receptor 2 89.59% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.41% 98.75%
CHEMBL4801 P29466 Caspase-1 87.07% 96.85%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.00% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.58% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.55% 96.90%
CHEMBL299 P17252 Protein kinase C alpha 86.08% 98.03%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.87% 98.33%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.84% 94.66%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.19% 94.33%
CHEMBL3776 Q14790 Caspase-8 83.93% 97.06%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.42% 96.38%
CHEMBL255 P29275 Adenosine A2b receptor 82.90% 98.59%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.70% 90.08%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.41% 97.21%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.10% 93.00%
CHEMBL230 P35354 Cyclooxygenase-2 81.81% 89.63%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.77% 92.88%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 81.62% 96.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.41% 97.64%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.25% 95.50%
CHEMBL5028 O14672 ADAM10 81.20% 97.50%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.20% 95.56%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.00% 94.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.83% 92.32%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.66% 91.03%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.48% 95.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.11% 91.07%

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 21549934
LOTUS LTS0177396
wikiData Q27105005