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CID 419065

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 fd6a9b78-839e-4516-af39-20f2ef36392f
Taxonomy Alkaloids and derivatives > Vinca alkaloids
IUPAC Name methyl 13-(11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl)-18-ethyl-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5,7,9-tetraene-13-carboxylate
SMILES (Canonical) CCC12CN3CCC4=C(C(CC(C3)C1O2)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41
SMILES (Isomeric) CCC12CN3CCC4=C(C(CC(C3)C1O2)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41
InChI InChI=1S/C46H56N4O9/c1-8-42-16-12-18-50-20-17-44(37(42)50)30-21-31(34(55-5)22-33(30)48(4)38(44)46(54,41(53)57-7)39(42)58-26(3)51)45(40(52)56-6)23-27-24-49(25-43(9-2)36(27)59-43)19-15-29-28-13-10-11-14-32(28)47-35(29)45/h10-14,16,21-22,27,36-39,47,54H,8-9,15,17-20,23-25H2,1-7H3
InChI Key LPGWZGMPDKDHEP-UHFFFAOYSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C46H56N4O9
Molecular Weight 809.00 g/mol
Exact Mass 808.40472938 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 4.01
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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23360-92-1
CHEMBL1183519
DTXSID00865090
O~4'~,3'-Cyclovincaleukoblastine

2D Structure

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2D Structure of CID 419065

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8673 86.73%
Caco-2 - 0.7098 70.98%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.5109 51.09%
OATP2B1 inhibitior - 0.7990 79.90%
OATP1B1 inhibitior + 0.8371 83.71%
OATP1B3 inhibitior + 0.9062 90.62%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8258 82.58%
P-glycoprotein substrate + 0.9343 93.43%
CYP3A4 substrate + 0.7811 78.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7860 78.60%
CYP3A4 inhibition - 0.6385 63.85%
CYP2C9 inhibition - 0.8055 80.55%
CYP2C19 inhibition - 0.8007 80.07%
CYP2D6 inhibition - 0.8833 88.33%
CYP1A2 inhibition - 0.8767 87.67%
CYP2C8 inhibition - 0.6410 64.10%
CYP inhibitory promiscuity - 0.7834 78.34%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5410 54.10%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9393 93.93%
Skin irritation - 0.7920 79.20%
Skin corrosion - 0.9391 93.91%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7373 73.73%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.7176 71.76%
skin sensitisation - 0.8639 86.39%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6342 63.42%
Acute Oral Toxicity (c) III 0.6051 60.51%
Estrogen receptor binding + 0.8665 86.65%
Androgen receptor binding + 0.8225 82.25%
Thyroid receptor binding + 0.7964 79.64%
Glucocorticoid receptor binding + 0.8718 87.18%
Aromatase binding - 0.5138 51.38%
PPAR gamma + 0.8488 84.88%
Honey bee toxicity - 0.6972 69.72%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.5853 58.53%
Fish aquatic toxicity + 0.9751 97.51%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.78% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.72% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.53% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.56% 91.11%
CHEMBL5747 Q92793 CREB-binding protein 95.94% 95.12%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.46% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.19% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.02% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.75% 86.33%
CHEMBL2535 P11166 Glucose transporter 91.59% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.22% 92.62%
CHEMBL2581 P07339 Cathepsin D 89.51% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.96% 95.89%
CHEMBL4302 P08183 P-glycoprotein 1 87.54% 92.98%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.37% 97.09%
CHEMBL5028 O14672 ADAM10 86.88% 97.50%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 85.88% 97.31%
CHEMBL217 P14416 Dopamine D2 receptor 85.19% 95.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.19% 97.14%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.14% 97.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.41% 95.17%
CHEMBL205 P00918 Carbonic anhydrase II 84.19% 98.44%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 83.88% 90.95%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.59% 89.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.82% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.57% 99.23%

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.
Catharanthus roseus

Cross-Links

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PubChem 419065
LOTUS LTS0045561
wikiData Q105155170