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Octacyclomycin

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 f243cdbc-3f8b-4df3-859d-953e97b09296
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name 2-[2-hydroxy-6-[1-[7-hydroxy-2-[5-[5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-(5-methoxy-6-methyloxan-2-yl)oxyoxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-5-methoxy-4-(5-methoxy-6-methyloxan-2-yl)oxy-3-methyloxan-2-yl]acetic acid
SMILES (Canonical) CC1CC(C(OC1C2CC(C(O2)C3(CCC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C6C(C(C(C(O6)(CC(=O)O)O)C)OC7CCC(C(O7)C)OC)OC)C)O)C)C)OC8CCC(C(O8)C)OC)(CO)O)C
SMILES (Isomeric) CC1CC(C(OC1C2CC(C(O2)C3(CCC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C6C(C(C(C(O6)(CC(=O)O)O)C)OC7CCC(C(O7)C)OC)OC)C)O)C)C)OC8CCC(C(O8)C)OC)(CO)O)C
InChI InChI=1S/C52H88O19/c1-26-21-27(2)52(58,25-53)69-42(26)36-22-37(64-40-15-13-34(59-10)31(6)62-40)47(65-36)49(9)18-17-38(67-49)48(8)19-20-50(71-48)23-33(54)28(3)43(68-50)29(4)44-46(61-12)45(30(5)51(57,70-44)24-39(55)56)66-41-16-14-35(60-11)32(7)63-41/h26-38,40-47,53-54,57-58H,13-25H2,1-12H3,(H,55,56)
InChI Key KNFNZSMXPGQAER-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C52H88O19
Molecular Weight 1017.20 g/mol
Exact Mass 1016.59198057 g/mol
Topological Polar Surface Area (TPSA) 238.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.57
H-Bond Acceptor 18
H-Bond Donor 5
Rotatable Bonds 15

Synonyms

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98824-17-0
2-[2-hydroxy-6-[1-[7-hydroxy-2-[5-[5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-(5-methoxy-6-methyloxan-2-yl)oxyoxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-5-methoxy-4-(5-methoxy-6-methyloxan-2-yl)oxy-3-methyloxan-2-yl]acetic acid
SF2324
Semduramicin, 30-hydroxy-5-(tetrahydro-5-methoxy-6-methyl-2H-pyran-2-yl)-
2-[2-hydroxy-6-[1-[7-hydroxy-3-[5-[5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-tetrahydropyran-2-yl]-3-(5-methoxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydrofuran-2-yl]-5-methyl-tetrahydrofuran-2-yl]-3,8-dimethyl-4,10-dioxaspiro[4.5]decan-9-yl]ethyl]-5-methoxy-4-(5-methoxy-6-methyl-tetrahydropyran-2-yl)oxy-3-methyl-tetrahydropyran-2-yl]acetic acid

2D Structure

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2D Structure of Octacyclomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5477 54.77%
Caco-2 - 0.8734 87.34%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7703 77.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8591 85.91%
OATP1B3 inhibitior + 0.9402 94.02%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9243 92.43%
P-glycoprotein inhibitior + 0.7562 75.62%
P-glycoprotein substrate + 0.8088 80.88%
CYP3A4 substrate + 0.7391 73.91%
CYP2C9 substrate - 0.8016 80.16%
CYP2D6 substrate - 0.8801 88.01%
CYP3A4 inhibition - 0.9017 90.17%
CYP2C9 inhibition - 0.8870 88.70%
CYP2C19 inhibition - 0.9304 93.04%
CYP2D6 inhibition - 0.9522 95.22%
CYP1A2 inhibition - 0.9348 93.48%
CYP2C8 inhibition + 0.6951 69.51%
CYP inhibitory promiscuity - 0.9651 96.51%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6747 67.47%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9027 90.27%
Skin irritation - 0.6638 66.38%
Skin corrosion - 0.9478 94.78%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7749 77.49%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.9284 92.84%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.8963 89.63%
Acute Oral Toxicity (c) II 0.4687 46.87%
Estrogen receptor binding + 0.8071 80.71%
Androgen receptor binding + 0.7340 73.40%
Thyroid receptor binding + 0.5459 54.59%
Glucocorticoid receptor binding + 0.8304 83.04%
Aromatase binding + 0.6283 62.83%
PPAR gamma + 0.8075 80.75%
Honey bee toxicity - 0.6605 66.05%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.7689 76.89%

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
CHEMBL204 P00734 Thrombin 99.53% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.29% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.71% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.34% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.81% 96.77%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.67% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.63% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 91.85% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.68% 97.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.41% 91.11%
CHEMBL2581 P07339 Cathepsin D 90.06% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 89.38% 91.19%
CHEMBL3922 P50579 Methionine aminopeptidase 2 89.24% 97.28%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.62% 96.61%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.69% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.63% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.32% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.34% 97.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.09% 89.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.88% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.83% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.45% 99.23%
CHEMBL226 P30542 Adenosine A1 receptor 83.82% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.41% 86.33%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.31% 100.00%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 82.33% 97.43%
CHEMBL1871 P10275 Androgen Receptor 82.11% 96.43%
CHEMBL5255 O00206 Toll-like receptor 4 82.06% 92.50%
CHEMBL299 P17252 Protein kinase C alpha 81.84% 98.03%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.13% 96.25%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 80.46% 99.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.43% 91.03%

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 127180
LOTUS LTS0048292
wikiData Q105143394