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Clostomicin 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 44cd61ec-72e4-4274-94bf-53ba03cd0706
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [6-[[(4Z,6Z,10Z,14Z,16Z)-2-acetyl-17-[[5-[2-(3,5-dichloro-2-ethyl-4,6-dihydroxyphenyl)-1-hydroxy-2-oxoethyl]-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-9-ethyl-12-hydroxy-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] 2-methylpropanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H72Cl2O18/c1-12-30-21-25(6)33(56)17-15-14-16-31(22-67-52-48(66-11)42(60)35(28(9)68-52)40(58)41(59)36-32(13-2)37(53)43(61)38(54)39(36)57)50(65)70-34(27(8)55)19-18-24(5)20-26(7)46(30)72-51-45(63)44(62)47(29(10)69-51)71-49(64)23(3)4/h14-16,18,20-21,23,28-30,33-35,40,42,44-48,51-52,56-58,60-63H,12-13,17,19,22H2,1-11H3/b15-14-,24-18-,25-21-,26-20-,31-16-
InChI Key HRNYDBBRIZKVLO-VDMRXWSJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C52H72Cl2O18
Molecular Weight 1056.00 g/mol
Exact Mass 1054.4095708 g/mol
Topological Polar Surface Area (TPSA) 275.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 5.69
H-Bond Acceptor 18
H-Bond Donor 7
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Clostomicin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8829 88.29%
Caco-2 - 0.8611 86.11%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7198 71.98%
OATP2B1 inhibitior - 0.7299 72.99%
OATP1B1 inhibitior + 0.7957 79.57%
OATP1B3 inhibitior + 0.9017 90.17%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9623 96.23%
P-glycoprotein inhibitior + 0.7453 74.53%
P-glycoprotein substrate + 0.7934 79.34%
CYP3A4 substrate + 0.7489 74.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8861 88.61%
CYP3A4 inhibition - 0.7838 78.38%
CYP2C9 inhibition - 0.6421 64.21%
CYP2C19 inhibition - 0.6148 61.48%
CYP2D6 inhibition - 0.8475 84.75%
CYP1A2 inhibition - 0.7092 70.92%
CYP2C8 inhibition + 0.8353 83.53%
CYP inhibitory promiscuity - 0.6738 67.38%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8477 84.77%
Carcinogenicity (trinary) Non-required 0.5951 59.51%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.8999 89.99%
Skin irritation - 0.7562 75.62%
Skin corrosion - 0.9309 93.09%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7372 73.72%
Micronuclear - 0.6049 60.49%
Hepatotoxicity + 0.5731 57.31%
skin sensitisation - 0.7945 79.45%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8568 85.68%
Acute Oral Toxicity (c) III 0.6452 64.52%
Estrogen receptor binding + 0.8096 80.96%
Androgen receptor binding + 0.7547 75.47%
Thyroid receptor binding + 0.6624 66.24%
Glucocorticoid receptor binding + 0.7686 76.86%
Aromatase binding + 0.5982 59.82%
PPAR gamma + 0.8207 82.07%
Honey bee toxicity - 0.6371 63.71%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9851 98.51%

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 99.27% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.44% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.19% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.97% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.69% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 95.41% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.98% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.73% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.55% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.06% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.64% 99.15%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.64% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.07% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.82% 94.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.79% 96.47%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.18% 90.08%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.07% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.03% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.96% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.16% 95.56%
CHEMBL204 P00734 Thrombin 82.90% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.38% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.01% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.59% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.56% 91.07%
CHEMBL5255 O00206 Toll-like receptor 4 81.56% 92.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.27% 96.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.76% 94.80%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.31% 90.93%

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 139583415
LOTUS LTS0258422
wikiData Q75062196