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Kansuinin D

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 0bf65e6b-4134-4da5-8e7a-e78716bfe2a8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name [(1R,2R,4S,5S,6R,7R,9S,10S,11S,13R,15R)-2,5,7,9-tetraacetyloxy-10-benzoyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-11-yl] pyridine-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H47NO15/c1-20-18-40(56-26(7)46)29(31(20)51-23(4)43)32(52-24(5)44)21(2)33(53-25(6)45)34(54-37(48)27-14-11-10-12-15-27)36(55-38(49)28-16-13-17-42-19-28)39(8,9)35-30(47)22(3)41(40,50)57-35/h10-17,19-20,22,29,31-36,50H,2,18H2,1,3-9H3/t20-,22+,29+,31-,32-,33-,34+,35-,36+,40+,41+/m0/s1
InChI Key SAPRIFGFGXNNHU-DJLDFQDYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H47NO15
Molecular Weight 793.80 g/mol
Exact Mass 793.29456979 g/mol
Topological Polar Surface Area (TPSA) 217.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.47
H-Bond Acceptor 16
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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((1R,2R,4S,5S,6R,7R,9S,10S,11S,13R,15R)-2,5,7,9-tetraacetyloxy-10-benzoyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo(11.2.1.02,6)hexadecan-11-yl) pyridine-3-carboxylate
[(1R,2R,4S,5S,6R,7R,9S,10S,11S,13R,15R)-2,5,7,9-tetraacetyloxy-10-benzoyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-11-yl] pyridine-3-carboxylate
RefChem:150920
672945-82-3
CHEMBL500170

2D Structure

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2D Structure of Kansuinin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9750 97.50%
Caco-2 - 0.8448 84.48%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6522 65.22%
OATP2B1 inhibitior + 0.5614 56.14%
OATP1B1 inhibitior + 0.8381 83.81%
OATP1B3 inhibitior - 0.2540 25.40%
MATE1 inhibitior - 0.6200 62.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9838 98.38%
P-glycoprotein inhibitior + 0.8703 87.03%
P-glycoprotein substrate + 0.5853 58.53%
CYP3A4 substrate + 0.6821 68.21%
CYP2C9 substrate + 0.6016 60.16%
CYP2D6 substrate - 0.8730 87.30%
CYP3A4 inhibition + 0.6578 65.78%
CYP2C9 inhibition - 0.7246 72.46%
CYP2C19 inhibition - 0.6607 66.07%
CYP2D6 inhibition - 0.9015 90.15%
CYP1A2 inhibition - 0.6464 64.64%
CYP2C8 inhibition + 0.7989 79.89%
CYP inhibitory promiscuity - 0.6016 60.16%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4111 41.11%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9009 90.09%
Skin irritation - 0.7584 75.84%
Skin corrosion - 0.9283 92.83%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4390 43.90%
Micronuclear - 0.5200 52.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.7348 73.48%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6018 60.18%
Acute Oral Toxicity (c) III 0.5285 52.85%
Estrogen receptor binding + 0.7707 77.07%
Androgen receptor binding + 0.7256 72.56%
Thyroid receptor binding + 0.6592 65.92%
Glucocorticoid receptor binding + 0.6986 69.86%
Aromatase binding + 0.5909 59.09%
PPAR gamma + 0.7331 73.31%
Honey bee toxicity - 0.6634 66.34%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9759 97.59%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.84% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.78% 99.23%
CHEMBL2581 P07339 Cathepsin D 95.20% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.61% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.44% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.26% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 90.50% 91.49%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 89.49% 94.08%
CHEMBL2996 Q05655 Protein kinase C delta 89.42% 97.79%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.37% 83.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.48% 94.62%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 85.40% 81.11%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.89% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.70% 94.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.47% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.56% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.37% 95.50%
CHEMBL5028 O14672 ADAM10 82.23% 97.50%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.92% 94.80%
CHEMBL221 P23219 Cyclooxygenase-1 81.60% 90.17%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.26% 97.33%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.19% 96.39%

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.
Euphorbia kansui

Cross-Links

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PubChem 12070586
NPASS NPC233727
LOTUS LTS0163120
wikiData Q105249038