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Kisantin

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 e23f47bc-be8d-46e1-9ea4-a02e59695190
Taxonomy Alkaloids and derivatives > Plumeran-type alkaloids
IUPAC Name methyl (1R,12R,15R,19S)-15-[[(1R,12R,19S)-5,6-dihydroxy-12-(2-hydroxyethyl)-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-4-yl]oxy]-12-ethyl-4-hydroxy-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
SMILES (Canonical) CCC12CC(=C3C4(C1N(CC4)C(C=C2)OC5=C(C(=C6C(=C5)C78CCN9C7C(CC(=C8N6)C(=O)OC)(C=CC9)CCO)O)O)C1=CC(=C(C(=C1N3)OC)OC)O)C(=O)OC
SMILES (Isomeric) CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)[C@@H](C=C2)OC5=C(C(=C6C(=C5)[C@]78CCN9[C@H]7[C@@](CC(=C8N6)C(=O)OC)(C=CC9)CCO)O)O)C1=CC(=C(C(=C1N3)OC)OC)O)C(=O)OC
InChI InChI=1S/C44H50N4O11/c1-6-41-10-8-28(48-16-12-44(40(41)48)24-18-26(50)33(55-2)34(56-3)30(24)46-36(44)22(20-41)37(53)57-4)59-27-19-25-29(32(52)31(27)51)45-35-23(38(54)58-5)21-42(13-17-49)9-7-14-47-15-11-43(25,35)39(42)47/h7-10,18-19,28,39-40,45-46,49-52H,6,11-17,20-21H2,1-5H3/t28-,39+,40+,41+,42+,43+,44+/m1/s1
InChI Key VAVSYBVQZQFRBU-CPOBOTNRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C44H50N4O11
Molecular Weight 810.90 g/mol
Exact Mass 810.34760842 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.27
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Kisantin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8202 82.02%
Caco-2 - 0.8288 82.88%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7980 79.80%
OATP2B1 inhibitior - 0.5856 58.56%
OATP1B1 inhibitior + 0.8191 81.91%
OATP1B3 inhibitior + 0.9237 92.37%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9915 99.15%
P-glycoprotein inhibitior + 0.7898 78.98%
P-glycoprotein substrate + 0.8191 81.91%
CYP3A4 substrate + 0.7263 72.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8324 83.24%
CYP3A4 inhibition - 0.9108 91.08%
CYP2C9 inhibition - 0.8596 85.96%
CYP2C19 inhibition - 0.9164 91.64%
CYP2D6 inhibition - 0.8891 88.91%
CYP1A2 inhibition - 0.8427 84.27%
CYP2C8 inhibition + 0.7517 75.17%
CYP inhibitory promiscuity - 0.9247 92.47%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4865 48.65%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9127 91.27%
Skin irritation - 0.7504 75.04%
Skin corrosion - 0.9256 92.56%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7462 74.62%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5359 53.59%
skin sensitisation - 0.8596 85.96%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7645 76.45%
Acute Oral Toxicity (c) III 0.6293 62.93%
Estrogen receptor binding + 0.8406 84.06%
Androgen receptor binding + 0.7541 75.41%
Thyroid receptor binding + 0.6256 62.56%
Glucocorticoid receptor binding + 0.7623 76.23%
Aromatase binding + 0.6585 65.85%
PPAR gamma + 0.7736 77.36%
Honey bee toxicity - 0.7715 77.15%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9460 94.60%

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 99.55% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.47% 91.11%
CHEMBL204 P00734 Thrombin 96.59% 96.01%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.35% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.73% 85.14%
CHEMBL230 P35354 Cyclooxygenase-2 95.59% 89.63%
CHEMBL4208 P20618 Proteasome component C5 94.12% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.40% 86.33%
CHEMBL2581 P07339 Cathepsin D 90.45% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.53% 91.07%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.36% 95.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.27% 93.03%
CHEMBL5747 Q92793 CREB-binding protein 88.27% 95.12%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.14% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.23% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.65% 96.21%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.38% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 85.10% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.66% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.46% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.03% 94.00%
CHEMBL321 P14780 Matrix metalloproteinase 9 83.54% 92.12%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 83.53% 91.79%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.15% 82.38%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.41% 95.83%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.99% 92.94%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.95% 97.28%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.75% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.88% 92.62%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.77% 94.42%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.55% 94.33%

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.
Tabernaemontana inconspicua

Cross-Links

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PubChem 14021254
LOTUS LTS0154454
wikiData Q105283015