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Chartarolide C

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 ec81a179-604c-4f41-ae80-499c8e2670e0
Taxonomy Phenylpropanoids and polyketides > Depsides and depsidones
IUPAC Name (3R,4aS,7R,8R,8aS)-7'-[[8-chloro-2,9-dihydroxy-4,7-dimethyl-3-(3-methylbut-2-enyl)-6-oxobenzo[b][1,4]benzodioxepin-10-yl]methyl]-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H50ClNO9/c1-20(2)9-11-24-22(4)37-31(16-30(24)48)53-39-28(36(50)35(45)23(5)34(39)41(52)54-37)19-46-18-27-25(40(46)51)15-29(47)26-17-44(55-38(26)27)21(3)10-12-32-42(6,7)33(49)13-14-43(32,44)8/h9,15-16,21,32-33,47-50H,10-14,17-19H2,1-8H3/t21-,32+,33-,43+,44-/m1/s1
InChI Key HSOOUVIQHJKEQZ-ITVGVYAFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H50ClNO9
Molecular Weight 772.30 g/mol
Exact Mass 771.3174099 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 9.00
Atomic LogP (AlogP) 8.97
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Chartarolide C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9722 97.22%
Caco-2 - 0.8274 82.74%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5297 52.97%
OATP2B1 inhibitior - 0.8519 85.19%
OATP1B1 inhibitior + 0.7666 76.66%
OATP1B3 inhibitior + 0.9211 92.11%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9695 96.95%
P-glycoprotein inhibitior + 0.7761 77.61%
P-glycoprotein substrate + 0.6587 65.87%
CYP3A4 substrate + 0.7365 73.65%
CYP2C9 substrate - 0.7970 79.70%
CYP2D6 substrate - 0.8287 82.87%
CYP3A4 inhibition - 0.5293 52.93%
CYP2C9 inhibition - 0.7819 78.19%
CYP2C19 inhibition - 0.6251 62.51%
CYP2D6 inhibition - 0.8876 88.76%
CYP1A2 inhibition - 0.7815 78.15%
CYP2C8 inhibition + 0.8096 80.96%
CYP inhibitory promiscuity - 0.7803 78.03%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7538 75.38%
Carcinogenicity (trinary) Danger 0.5090 50.90%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9141 91.41%
Skin irritation - 0.7621 76.21%
Skin corrosion - 0.9225 92.25%
Ames mutagenesis - 0.5637 56.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7101 71.01%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8427 84.27%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7938 79.38%
Acute Oral Toxicity (c) III 0.6524 65.24%
Estrogen receptor binding + 0.8321 83.21%
Androgen receptor binding + 0.7552 75.52%
Thyroid receptor binding + 0.6220 62.20%
Glucocorticoid receptor binding + 0.7661 76.61%
Aromatase binding + 0.7042 70.42%
PPAR gamma + 0.7443 74.43%
Honey bee toxicity - 0.6808 68.08%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.68% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 99.35% 93.40%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.51% 94.45%
CHEMBL2581 P07339 Cathepsin D 98.17% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.45% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.68% 95.56%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 90.95% 95.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.69% 86.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.88% 97.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.60% 95.89%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 88.53% 86.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.47% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.53% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.79% 89.34%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.51% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.12% 91.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.62% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.56% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.42% 94.00%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 81.99% 95.53%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.39% 96.90%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.38% 96.37%
CHEMBL3401 O75469 Pregnane X receptor 81.38% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.27% 97.09%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.12% 98.75%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.46% 90.93%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.38% 96.77%

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 139591204
LOTUS LTS0245145
wikiData Q105033179