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Cytochalasin C1

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 fc994c5d-b82c-4e23-b76d-bb3bab5dfff2
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
IUPAC Name [(1S,2R,3S,6R,7S,10R,11S,12S,13R,14R,16S,18R)-7-benzyl-3,13,14,18-tetrahydroxy-4,5,14,16-tetramethyl-9,15-dioxo-19-oxa-8-azatetracyclo[10.6.1.02,10.06,10]nonadec-4-en-11-yl] acetate
SMILES (Canonical) CC1CC(C2C3C(C(=C(C4C3(C(C(O2)C(C(C1=O)(C)O)O)OC(=O)C)C(=O)NC4CC5=CC=CC=C5)C)C)O)O
SMILES (Isomeric) C[C@H]1C[C@H]([C@@H]2[C@H]3[C@@H](C(=C([C@@H]4[C@@]3([C@@H]([C@@H](O2)[C@H]([C@@](C1=O)(C)O)O)OC(=O)C)C(=O)N[C@H]4CC5=CC=CC=C5)C)C)O)O
InChI InChI=1S/C30H39NO9/c1-13-11-19(33)23-21-22(34)15(3)14(2)20-18(12-17-9-7-6-8-10-17)31-28(37)30(20,21)27(39-16(4)32)24(40-23)26(36)29(5,38)25(13)35/h6-10,13,18-24,26-27,33-34,36,38H,11-12H2,1-5H3,(H,31,37)/t13-,18-,19+,20-,21+,22+,23+,24-,26+,27+,29-,30+/m0/s1
InChI Key GPBFGYSBPRDYJV-DYIHLKKWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H39NO9
Molecular Weight 557.60 g/mol
Exact Mass 557.26248182 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP -0.50
Atomic LogP (AlogP) 0.44
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Cytochalasin C1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8959 89.59%
Caco-2 - 0.7907 79.07%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Plasma membrane 0.5486 54.86%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8445 84.45%
OATP1B3 inhibitior + 0.9271 92.71%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8284 82.84%
P-glycoprotein inhibitior - 0.6357 63.57%
P-glycoprotein substrate + 0.5966 59.66%
CYP3A4 substrate + 0.6828 68.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8466 84.66%
CYP3A4 inhibition - 0.8622 86.22%
CYP2C9 inhibition - 0.8686 86.86%
CYP2C19 inhibition - 0.8829 88.29%
CYP2D6 inhibition - 0.9492 94.92%
CYP1A2 inhibition - 0.9276 92.76%
CYP2C8 inhibition + 0.6477 64.77%
CYP inhibitory promiscuity - 0.6723 67.23%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.5513 55.13%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9420 94.20%
Skin irritation - 0.7468 74.68%
Skin corrosion - 0.9304 93.04%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6695 66.95%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5257 52.57%
skin sensitisation - 0.8352 83.52%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8320 83.20%
Acute Oral Toxicity (c) I 0.3623 36.23%
Estrogen receptor binding + 0.6481 64.81%
Androgen receptor binding + 0.6648 66.48%
Thyroid receptor binding - 0.4929 49.29%
Glucocorticoid receptor binding + 0.6736 67.36%
Aromatase binding + 0.5763 57.63%
PPAR gamma + 0.6468 64.68%
Honey bee toxicity - 0.7245 72.45%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8347 83.47%

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
CHEMBL2581 P07339 Cathepsin D 99.32% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.26% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.74% 85.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 95.56% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.99% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.41% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 92.62% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.44% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.84% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.33% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.27% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 86.09% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.07% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.61% 91.19%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.99% 94.62%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.77% 81.11%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.20% 97.28%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.10% 97.64%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 82.09% 95.48%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.28% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.86% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.82% 97.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.65% 96.95%
CHEMBL2996 Q05655 Protein kinase C delta 80.12% 97.79%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.01% 99.23%

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 146682118
LOTUS LTS0266727
wikiData Q105014749