PlantaeDB Logo
Login Sign-up

Celangulin II

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

Top
Internal ID 1774e3b5-56ac-438f-a98a-b86c58879cb1
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name [(1S,2S,4S,5R,6S,7R,8R,9R,12R)-4,5,12-triacetyloxy-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] furan-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H42O16/c1-17(2)29(39)45-16-34-26(47-19(4)37)23(46-18(3)36)13-33(8,42)35(34)27(48-20(5)38)24(32(6,7)51-35)25(49-30(40)21-9-11-43-14-21)28(34)50-31(41)22-10-12-44-15-22/h9-12,14-15,17,23-28,42H,13,16H2,1-8H3/t23-,24+,25+,26-,27+,28-,33-,34-,35-/m0/s1
InChI Key WSXXLLLVOJEZCC-DUHPUZQDSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H42O16
Molecular Weight 718.70 g/mol
Exact Mass 718.24728525 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.94
H-Bond Acceptor 16
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

Top
144379-41-9
[(1S,2S,4S,5R,6S,7R,8R,9R,12R)-4,5,12-triacetyloxy-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] furan-3-carboxylate
DTXSID80932299
3-Furancarboxylic acid, (3R,4R,5R,5aS,6R,7S,9S,9aS,10R)-6,7,10-tris(acetyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-5a-((2-methyl-1-oxopropoxy)methyl)-2H-3,9a-methano-1-benzoxepin-4,5-diyl ester
3-Furancarboxylic acid, 6,7,10-tris(acetyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-5a-((2-methyl-1-oxopropoxy)methyl)-2H-3,9a-methano-1-benzoxepin-4,5-diyl ester, (3R-(3alpha,4alpha,5beta,5aalpha,6alpha,7alpha,9beta,9aalpha,10R*))-
6,7,10-Tris(acetyloxy)-9-hydroxy-2,2,9-trimethyl-5a-{[(2-methylpropanoyl)oxy]methyl}octahydro-2H-3,9a-methano-1-benzoxepine-4,5-diyl difuran-3-carboxylate

2D Structure

Top
2D Structure of Celangulin II

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9506 95.06%
Caco-2 - 0.8130 81.30%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7053 70.53%
OATP2B1 inhibitior - 0.7172 71.72%
OATP1B1 inhibitior + 0.7975 79.75%
OATP1B3 inhibitior + 0.7976 79.76%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9673 96.73%
P-glycoprotein inhibitior + 0.8597 85.97%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6813 68.13%
CYP2C9 substrate - 0.6015 60.15%
CYP2D6 substrate - 0.8606 86.06%
CYP3A4 inhibition - 0.6959 69.59%
CYP2C9 inhibition - 0.6397 63.97%
CYP2C19 inhibition - 0.7366 73.66%
CYP2D6 inhibition - 0.9447 94.47%
CYP1A2 inhibition - 0.8485 84.85%
CYP2C8 inhibition + 0.6614 66.14%
CYP inhibitory promiscuity - 0.8303 83.03%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4906 49.06%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.8887 88.87%
Skin irritation - 0.7853 78.53%
Skin corrosion - 0.9518 95.18%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7853 78.53%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8078 80.78%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6634 66.34%
Acute Oral Toxicity (c) I 0.3953 39.53%
Estrogen receptor binding + 0.8143 81.43%
Androgen receptor binding + 0.7258 72.58%
Thyroid receptor binding + 0.6431 64.31%
Glucocorticoid receptor binding + 0.7266 72.66%
Aromatase binding + 0.6499 64.99%
PPAR gamma + 0.7437 74.37%
Honey bee toxicity - 0.7928 79.28%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity + 0.9844 98.44%

Targets

Top

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 98.48% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.38% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 96.09% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 95.46% 97.79%
CHEMBL2581 P07339 Cathepsin D 93.89% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.98% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.95% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.57% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.98% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.25% 85.14%
CHEMBL4208 P20618 Proteasome component C5 85.22% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.02% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.87% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 83.01% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.83% 91.07%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.75% 97.28%
CHEMBL1951 P21397 Monoamine oxidase A 82.38% 91.49%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.96% 95.71%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.42% 93.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.29% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.21% 94.80%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.10% 96.00%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 80.85% 92.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.75% 91.24%

Plants that contains it

Top
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.
Celastrus angulata

Cross-Links

Top
PubChem 10794963
LOTUS LTS0019966
wikiData Q82907984