PlantaeDB Logo
Login Sign-up

Avilamycin

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

Top
Internal ID 29925a6c-981b-4e2d-9ed5-77ed6750bf57
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3S,4R,6S)-6-[(2'R,3'S,3aR,4R,4'R,6S,7aR)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-6-[(2R,3aS,3'aR,6'R,7R,7'S,7aR,7'aR)-7'-acetyl-7'-hydroxy-6'-methyl-7-(2-methylpropanoyloxy)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,4'-6,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-6-yl]oxy-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy-4'-hydroxy-2',4,7a-trimethylspiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC3(CC2O)OC4C(OC(CC4(O3)C)OC5C(C(OC(C5OC)C)OC6C(OC(C(C6O)OC)OC7C(C8C(CO7)OC9(O8)C1C(C(C(O9)C)(C(=O)C)O)OCO1)OC(=O)C(C)C)COC)O)C)C)O)OC(=O)C1=C(C(=C(C(=C1OC)Cl)O)Cl)C
SMILES (Isomeric) C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](OC3(C[C@H]2O)O[C@@H]4[C@H](O[C@H](C[C@]4(O3)C)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5OC)C)O[C@@H]6[C@H](O[C@H]([C@H]([C@H]6O)OC)OC7[C@@H]([C@H]8[C@H](CO7)O[C@@]9(O8)[C@H]1[C@H]([C@@]([C@H](O9)C)(C(=O)C)O)OCO1)OC(=O)C(C)C)COC)O)C)C)O)OC(=O)C1=C(C(=C(C(=C1OC)Cl)O)Cl)C
InChI InChI=1S/C61H88Cl2O32/c1-21(2)53(70)87-49-45-32(92-61(93-45)52-51(78-20-79-52)60(72,27(8)64)28(9)91-61)19-77-56(49)89-57-48(76-14)39(68)44(31(83-57)18-73-11)88-55-40(69)47(43(74-12)24(5)82-55)85-34-17-58(10)50(26(7)81-34)94-59(95-58)16-30(66)42(25(6)90-59)84-33-15-29(65)41(23(4)80-33)86-54(71)35-22(3)36(62)38(67)37(63)46(35)75-13/h21,23-26,28-34,39-45,47-52,55-57,65-69,72H,15-20H2,1-14H3/t23-,24-,25-,26-,28-,29-,30-,31-,32+,33+,34+,39+,40-,41-,42-,43+,44-,45-,47-,48+,49-,50-,51-,52-,55+,56?,57+,58-,59?,60+,61-/m1/s1
InChI Key XIRGHRXBGGPPKY-OTPQUNEMSA-N
Popularity 278 references in papers

Physical and Chemical Properties

Top
Molecular Formula C61H88Cl2O32
Molecular Weight 1404.20 g/mol
Exact Mass 1402.4635760 g/mol
Topological Polar Surface Area (TPSA) 385.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 1.05
H-Bond Acceptor 32
H-Bond Donor 6
Rotatable Bonds 18

Synonyms

Top
Avilamycina
Avilamycine
Avilamycinum
11051-71-1
LY 048 740
DTXSID40891398
720WDX56D3
avilamicina
Inteprity
Kavault
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Avilamycin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9629 96.29%
Caco-2 - 0.8590 85.90%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5982 59.82%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7941 79.41%
OATP1B3 inhibitior + 0.8956 89.56%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9396 93.96%
P-glycoprotein inhibitior + 0.7436 74.36%
P-glycoprotein substrate + 0.8298 82.98%
CYP3A4 substrate + 0.7644 76.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8674 86.74%
CYP3A4 inhibition + 0.5893 58.93%
CYP2C9 inhibition - 0.6791 67.91%
CYP2C19 inhibition - 0.6556 65.56%
CYP2D6 inhibition - 0.8206 82.06%
CYP1A2 inhibition - 0.7569 75.69%
CYP2C8 inhibition + 0.8361 83.61%
CYP inhibitory promiscuity - 0.5211 52.11%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7838 78.38%
Carcinogenicity (trinary) Danger 0.4251 42.51%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.8972 89.72%
Skin irritation - 0.7845 78.45%
Skin corrosion - 0.9208 92.08%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7334 73.34%
Micronuclear - 0.5800 58.00%
Hepatotoxicity + 0.5925 59.25%
skin sensitisation - 0.8098 80.98%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8488 84.88%
Acute Oral Toxicity (c) III 0.4944 49.44%
Estrogen receptor binding + 0.7417 74.17%
Androgen receptor binding + 0.7587 75.87%
Thyroid receptor binding + 0.6507 65.07%
Glucocorticoid receptor binding + 0.7964 79.64%
Aromatase binding + 0.6996 69.96%
PPAR gamma + 0.8100 81.00%
Honey bee toxicity - 0.6124 61.24%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9699 96.99%

Targets

Top

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 99.88% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.57% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.77% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 96.31% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 95.72% 98.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.63% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.31% 85.14%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.86% 95.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.27% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.67% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.64% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.46% 97.25%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.89% 96.90%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.47% 94.00%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 90.27% 92.67%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.15% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.04% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 89.85% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.17% 92.62%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 87.01% 92.29%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.94% 97.21%
CHEMBL1914 P06276 Butyrylcholinesterase 86.44% 95.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.96% 91.07%
CHEMBL204 P00734 Thrombin 85.96% 96.01%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.10% 85.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.88% 93.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.43% 95.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.38% 86.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.44% 95.64%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.37% 94.33%
CHEMBL2581 P07339 Cathepsin D 83.29% 98.95%
CHEMBL1871 P10275 Androgen Receptor 83.14% 96.43%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.83% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.66% 96.47%
CHEMBL5255 O00206 Toll-like receptor 4 81.84% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 81.74% 95.93%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.65% 96.21%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.44% 90.93%
CHEMBL1993 P26358 DNA (cytosine-5)-methyltransferase 1 81.27% 95.44%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.90% 94.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.63% 92.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.51% 96.61%
CHEMBL4208 P20618 Proteasome component C5 80.20% 90.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.04% 91.24%

Plants that contains it

Top
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

Top
PubChem 71674
LOTUS LTS0118017
wikiData Q29463703