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Deacetylvincaleukoblastine

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 3ffb3075-0072-4261-8d4d-d682234ad320
Taxonomy Alkaloids and derivatives > Vinca alkaloids
IUPAC Name methyl (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15R,17S)-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]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
SMILES (Canonical) CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)O)CC)OC)C(=O)OC)O
SMILES (Isomeric) CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)O)CC)OC)C(=O)OC)O
InChI InChI=1S/C44H56N4O8/c1-7-40(52)22-26-23-43(38(50)55-5,34-28(14-18-47(24-26)25-40)27-12-9-10-13-31(27)45-34)30-20-29-32(21-33(30)54-4)46(3)36-42(29)16-19-48-17-11-15-41(8-2,35(42)48)37(49)44(36,53)39(51)56-6/h9-13,15,20-21,26,35-37,45,49,52-53H,7-8,14,16-19,22-25H2,1-6H3/t26-,35-,36+,37+,40-,41+,42+,43-,44-/m0/s1
InChI Key NDMPLJNOPCLANR-XQLDGQACSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C44H56N4O8
Molecular Weight 768.90 g/mol
Exact Mass 768.40981476 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.42
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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Desacetylvinblastine
3352-69-0
2Q5SB43WZ2
O4-Deacetylvincaleukoblastine
4-O-DEACETYLVINBLASTINE
DEACETYLVINCALEUKOBLASTINE
SCHEMBL13529362
DTXSID60955143
Vincaleukoblastine, O4-deacetyl-
4-DESACETYLVINCALEUKOBLASTINE
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Deacetylvincaleukoblastine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8879 88.79%
Caco-2 - 0.6935 69.35%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6723 67.23%
OATP2B1 inhibitior - 0.7869 78.69%
OATP1B1 inhibitior + 0.8532 85.32%
OATP1B3 inhibitior + 0.9043 90.43%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8233 82.33%
P-glycoprotein substrate + 0.9334 93.34%
CYP3A4 substrate + 0.7961 79.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7357 73.57%
CYP3A4 inhibition - 0.8580 85.80%
CYP2C9 inhibition - 0.9060 90.60%
CYP2C19 inhibition - 0.9095 90.95%
CYP2D6 inhibition - 0.9057 90.57%
CYP1A2 inhibition - 0.8919 89.19%
CYP2C8 inhibition - 0.6162 61.62%
CYP inhibitory promiscuity - 0.9360 93.60%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5400 54.00%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9429 94.29%
Skin irritation - 0.7875 78.75%
Skin corrosion - 0.9399 93.99%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6578 65.78%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8777 87.77%
Respiratory toxicity + 0.9556 95.56%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7048 70.48%
Acute Oral Toxicity (c) III 0.6593 65.93%
Estrogen receptor binding + 0.8801 88.01%
Androgen receptor binding + 0.8333 83.33%
Thyroid receptor binding + 0.7722 77.22%
Glucocorticoid receptor binding + 0.8825 88.25%
Aromatase binding - 0.7409 74.09%
PPAR gamma + 0.8288 82.88%
Honey bee toxicity - 0.7222 72.22%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5353 53.53%
Fish aquatic toxicity + 0.9625 96.25%

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 99.84% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.03% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.59% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.93% 91.11%
CHEMBL4302 P08183 P-glycoprotein 1 97.73% 92.98%
CHEMBL1914 P06276 Butyrylcholinesterase 97.62% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.38% 95.56%
CHEMBL2535 P11166 Glucose transporter 95.92% 98.75%
CHEMBL5747 Q92793 CREB-binding protein 94.42% 95.12%
CHEMBL2581 P07339 Cathepsin D 91.80% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.44% 86.33%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 91.44% 91.79%
CHEMBL4040 P28482 MAP kinase ERK2 90.43% 83.82%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.24% 89.00%
CHEMBL217 P14416 Dopamine D2 receptor 90.14% 95.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.42% 97.09%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 89.25% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.18% 94.00%
CHEMBL5028 O14672 ADAM10 87.62% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.82% 92.62%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 84.30% 90.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.12% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.78% 95.89%
CHEMBL205 P00918 Carbonic anhydrase II 83.44% 98.44%
CHEMBL4073 P09237 Matrix metalloproteinase 7 82.01% 97.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.23% 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 15575614
LOTUS LTS0105836
wikiData Q105177630