PlantaeDB Logo
Login Sign-up

6,7-Dihydrovincaleukoblastine

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 7c6b5c1d-18f9-4fbb-ab17-ba8ffcda0d71
Taxonomy Alkaloids and derivatives > Vinca alkaloids
IUPAC Name methyl 11-acetyloxy-12-ethyl-4-(17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
SMILES (Canonical) CCC12CCCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)C6(CC7CC(CN(C7)CCC8=C6NC9=CC=CC=C89)(CC)O)C(=O)OC)OC)C
SMILES (Isomeric) CCC12CCCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)C6(CC7CC(CN(C7)CCC8=C6NC9=CC=CC=C89)(CC)O)C(=O)OC)OC)C
InChI InChI=1S/C46H60N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-11,13-14,21-22,28,37-39,47,54-55H,8-9,12,15-20,23-26H2,1-7H3
InChI Key CWRJYPJHZKVJAX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C46H60N4O9
Molecular Weight 813.00 g/mol
Exact Mass 812.43602950 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.21
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

Top
13309-27-8
Dihydrovinblastine
Dihydrovincaleukoblastine
BRN 0605147
Vincaleukoblastine, 6,7-dihydro-
DTXSID30927933

2D Structure

Top
2D Structure of 6,7-Dihydrovincaleukoblastine

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9207 92.07%
Caco-2 - 0.6965 69.65%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.6443 64.43%
OATP2B1 inhibitior - 0.8200 82.00%
OATP1B1 inhibitior + 0.8381 83.81%
OATP1B3 inhibitior + 0.8968 89.68%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8161 81.61%
P-glycoprotein substrate + 0.9045 90.45%
CYP3A4 substrate + 0.7770 77.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7012 70.12%
CYP3A4 inhibition - 0.7479 74.79%
CYP2C9 inhibition - 0.8985 89.85%
CYP2C19 inhibition - 0.8822 88.22%
CYP2D6 inhibition - 0.9172 91.72%
CYP1A2 inhibition - 0.9280 92.80%
CYP2C8 inhibition + 0.5377 53.77%
CYP inhibitory promiscuity - 0.8644 86.44%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5799 57.99%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9357 93.57%
Skin irritation - 0.8081 80.81%
Skin corrosion - 0.9477 94.77%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7104 71.04%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8933 89.33%
Respiratory toxicity + 0.9778 97.78%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.6944 69.44%
Acute Oral Toxicity (c) III 0.5787 57.87%
Estrogen receptor binding + 0.8740 87.40%
Androgen receptor binding + 0.8294 82.94%
Thyroid receptor binding + 0.8024 80.24%
Glucocorticoid receptor binding + 0.8750 87.50%
Aromatase binding - 0.5510 55.10%
PPAR gamma + 0.8424 84.24%
Honey bee toxicity - 0.7234 72.34%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5553 55.53%
Fish aquatic toxicity + 0.9157 91.57%

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 99.83% 96.09%
CHEMBL1914 P06276 Butyrylcholinesterase 99.50% 95.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.06% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.74% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.87% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.09% 95.56%
CHEMBL2535 P11166 Glucose transporter 96.23% 98.75%
CHEMBL217 P14416 Dopamine D2 receptor 96.21% 95.62%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 94.88% 91.79%
CHEMBL4302 P08183 P-glycoprotein 1 94.45% 92.98%
CHEMBL2581 P07339 Cathepsin D 94.35% 98.95%
CHEMBL5747 Q92793 CREB-binding protein 93.55% 95.12%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.13% 86.33%
CHEMBL233 P35372 Mu opioid receptor 92.52% 97.93%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 91.62% 90.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.14% 97.09%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 89.95% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.09% 94.00%
CHEMBL5028 O14672 ADAM10 88.93% 97.50%
CHEMBL255 P29275 Adenosine A2b receptor 88.60% 98.59%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.39% 89.00%
CHEMBL284 P27487 Dipeptidyl peptidase IV 86.03% 95.69%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.97% 92.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.02% 89.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.74% 95.89%
CHEMBL205 P00918 Carbonic anhydrase II 82.62% 98.44%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.68% 82.69%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.54% 96.39%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.48% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.49% 97.25%
CHEMBL1795185 Q58F21 Bromodomain testis-specific protein 80.16% 89.76%

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.
Catharanthus roseus

Cross-Links

Top
PubChem 197141
LOTUS LTS0001264
wikiData Q82902647