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Callipeltoside A

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 a55813c7-6ae4-4e79-9487-e1eff928adf8
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (3aR,4S,6R,7R,7aR)-6-[[(1S,5R,7E,9R,10R,11R,12R,13S)-5-[(1E,3E)-6-[(1S,2R)-2-chlorocyclopropyl]hexa-1,3-dien-5-ynyl]-1-hydroxy-9-methoxy-7,10,12-trimethyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadec-7-en-13-yl]oxy]-7-methoxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H48ClNO10/c1-19-14-24(13-11-9-8-10-12-23-16-25(23)36)44-28(38)18-35(40)17-27(21(3)29(46-35)20(2)26(15-19)41-6)45-32-31(42-7)34(5)30(22(4)43-32)37-33(39)47-34/h8-9,11,13,15,20-27,29-32,40H,14,16-18H2,1-7H3,(H,37,39)/b9-8+,13-11+,19-15+/t20-,21-,22+,23-,24+,25-,26-,27+,29+,30-,31+,32+,34-,35+/m1/s1
InChI Key MGPINEQSKAFLSF-NLKQSSSUSA-N
Popularity 24 references in papers

Physical and Chemical Properties

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Molecular Formula C35H48ClNO10
Molecular Weight 678.20 g/mol
Exact Mass 677.2966744 g/mol
Topological Polar Surface Area (TPSA) 131.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.16
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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SCHEMBL5793489
(3Ar,4S,6R,7R,7aR)-6-[[(1S,5R,7E,9R,10R,11R,12R,13S)-5-[(1E,3E)-6-[(1S,2R)-2-chlorocyclopropyl]hexa-1,3-dien-5-ynyl]-1-hydroxy-9-methoxy-7,10,12-trimethyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadec-7-en-13-yl]oxy]-7-methoxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-2-one

2D Structure

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2D Structure of Callipeltoside A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9873 98.73%
Caco-2 - 0.8392 83.92%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.3983 39.83%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.7894 78.94%
OATP1B3 inhibitior + 0.9291 92.91%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9558 95.58%
P-glycoprotein inhibitior + 0.7653 76.53%
P-glycoprotein substrate + 0.7301 73.01%
CYP3A4 substrate + 0.7352 73.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8687 86.87%
CYP3A4 inhibition - 0.8470 84.70%
CYP2C9 inhibition - 0.7940 79.40%
CYP2C19 inhibition - 0.7581 75.81%
CYP2D6 inhibition - 0.8953 89.53%
CYP1A2 inhibition - 0.7813 78.13%
CYP2C8 inhibition + 0.7688 76.88%
CYP inhibitory promiscuity - 0.6637 66.37%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7557 75.57%
Carcinogenicity (trinary) Danger 0.5823 58.23%
Eye corrosion - 0.9826 98.26%
Eye irritation - 0.9230 92.30%
Skin irritation - 0.7489 74.89%
Skin corrosion - 0.9163 91.63%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7403 74.03%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5178 51.78%
skin sensitisation - 0.8289 82.89%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.8430 84.30%
Acute Oral Toxicity (c) III 0.4848 48.48%
Estrogen receptor binding + 0.7295 72.95%
Androgen receptor binding + 0.7098 70.98%
Thyroid receptor binding + 0.5317 53.17%
Glucocorticoid receptor binding + 0.7555 75.55%
Aromatase binding + 0.6473 64.73%
PPAR gamma + 0.7475 74.75%
Honey bee toxicity - 0.5486 54.86%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.9634 96.34%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.44% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 96.39% 92.94%
CHEMBL2996 Q05655 Protein kinase C delta 95.15% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.17% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 93.60% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.73% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.69% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.76% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.60% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.69% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.55% 91.07%
CHEMBL1871 P10275 Androgen Receptor 87.47% 96.43%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 87.46% 86.00%
CHEMBL3401 O75469 Pregnane X receptor 87.41% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.89% 89.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.84% 91.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.05% 94.00%
CHEMBL1902 P62942 FK506-binding protein 1A 85.93% 97.05%
CHEMBL4208 P20618 Proteasome component C5 85.82% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.38% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.76% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 83.84% 90.17%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.36% 93.40%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.10% 90.08%
CHEMBL5957 P21589 5'-nucleotidase 80.78% 97.78%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.25% 98.00%

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.
There are no matching plants.

Cross-Links

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PubChem 11787253
LOTUS LTS0273864
wikiData Q105163478