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Cipadesin M

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 add0d90e-9d94-405a-9b99-e8d3b19ab1b1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [(1R,2R,5S,6S,8R,10S,11S,12S,13R,16R,17R,19S,20R)-17,19-diacetyloxy-6-(furan-3-yl)-1,5,11,16-tetramethyl-7-oxo-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icosan-12-yl] 2-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H46O10/c1-9-17(2)30(39)44-29-26-27-31(5,16-41-26)22(42-18(3)36)14-23(43-19(4)37)33(27,7)21-10-12-32(6)24(20-11-13-40-15-20)25(38)28-35(32,45-28)34(21,29)8/h11,13,15,17,21-24,26-29H,9-10,12,14,16H2,1-8H3/t17?,21-,22-,23+,24-,26-,27+,28+,29-,31-,32+,33+,34+,35+/m1/s1
InChI Key MAMKEGPPZHCIDU-RWSIHWRNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H46O10
Molecular Weight 626.70 g/mol
Exact Mass 626.30909766 g/mol
Topological Polar Surface Area (TPSA) 131.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.77
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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((1R,2R,5S,6S,8R,10S,11S,12S,13R,16R,17R,19S,20R)-17,19-diacetyloxy-6-(furan-3-yl)-1,5,11,16-tetramethyl-7-oxo-9,14-dioxahexacyclo(11.6.1.02,11.05,10.08,10.016,20)icosan-12-yl) 2-methylbutanoate
[(1R,2R,5S,6S,8R,10S,11S,12S,13R,16R,17R,19S,20R)-17,19-diacetyloxy-6-(furan-3-yl)-1,5,11,16-tetramethyl-7-oxo-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icosan-12-yl] 2-methylbutanoate
RefChem:126308
CHEMBL1215110

2D Structure

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2D Structure of Cipadesin M

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9852 98.52%
Caco-2 - 0.8011 80.11%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7979 79.79%
OATP2B1 inhibitior - 0.8616 86.16%
OATP1B1 inhibitior - 0.4815 48.15%
OATP1B3 inhibitior + 0.9527 95.27%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9794 97.94%
P-glycoprotein inhibitior + 0.8198 81.98%
P-glycoprotein substrate + 0.5912 59.12%
CYP3A4 substrate + 0.7136 71.36%
CYP2C9 substrate + 0.5898 58.98%
CYP2D6 substrate - 0.8258 82.58%
CYP3A4 inhibition + 0.6143 61.43%
CYP2C9 inhibition - 0.7636 76.36%
CYP2C19 inhibition - 0.7591 75.91%
CYP2D6 inhibition - 0.9393 93.93%
CYP1A2 inhibition - 0.8515 85.15%
CYP2C8 inhibition + 0.7608 76.08%
CYP inhibitory promiscuity - 0.6477 64.77%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6095 60.95%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.8901 89.01%
Skin irritation - 0.7444 74.44%
Skin corrosion - 0.9350 93.50%
Ames mutagenesis - 0.5156 51.56%
Human Ether-a-go-go-Related Gene inhibition + 0.7041 70.41%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.6132 61.32%
skin sensitisation - 0.8986 89.86%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.6384 63.84%
Acute Oral Toxicity (c) I 0.3323 33.23%
Estrogen receptor binding + 0.8264 82.64%
Androgen receptor binding + 0.7589 75.89%
Thyroid receptor binding + 0.5976 59.76%
Glucocorticoid receptor binding + 0.8097 80.97%
Aromatase binding + 0.7518 75.18%
PPAR gamma + 0.7758 77.58%
Honey bee toxicity - 0.7167 71.67%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9923 99.23%

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 98.27% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.08% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.96% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.71% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.73% 97.09%
CHEMBL2581 P07339 Cathepsin D 93.63% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.70% 82.69%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.65% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.11% 86.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.52% 97.28%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.39% 95.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.34% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.87% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.33% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.99% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.91% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 84.52% 97.79%
CHEMBL1914 P06276 Butyrylcholinesterase 84.49% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.27% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.64% 97.14%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.78% 92.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.20% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 82.10% 90.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.77% 91.07%

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.
Cipadessa baccifera

Cross-Links

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PubChem 46918558
LOTUS LTS0199324
wikiData Q105160422