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Cycloviracin B1

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 58526df7-454a-47f1-a1d2-b1be25114404
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name 3-[16,22-bis[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy]tricosyl]-14-[14-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-20-hydroxyhenicosyl]-9,10,11,20,21,22-hexahydroxy-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione
SMILES (Canonical) CC(CCCCCC(CCCCCCCCCCCCCC1CC(=O)OCC2C(C(C(C(O2)OC(CC(=O)OCC3C(C(C(C(O1)O3)O)O)O)CCCCCCCCCCCCCCCC(CCCCCC(C)OC4C(C(C(C(O4)CO)O)O)OC)OC5C(C(C(C(O5)CO)O)O)OC)O)O)O)OC6C(C(C(C(O6)CO)O)O)OC)O
SMILES (Isomeric) CC(CCCCCC(CCCCCCCCCCCCCC1CC(=O)OCC2C(C(C(C(O2)OC(CC(=O)OCC3C(C(C(C(O1)O3)O)O)O)CCCCCCCCCCCCCCCC(CCCCCC(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)OC)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)OC)O
InChI InChI=1S/C83H152O33/c1-51(87)36-28-26-34-40-53(108-82-77(103-4)72(98)65(91)58(47-85)113-82)38-30-22-19-15-12-9-13-17-21-25-33-43-56-45-63(89)106-50-60-67(93)69(95)74(100)79(115-60)110-55(44-62(88)105-49-61-68(94)70(96)75(101)80(111-56)116-61)42-32-24-20-16-11-8-6-7-10-14-18-23-31-39-54(109-83-78(104-5)73(99)66(92)59(48-86)114-83)41-35-27-29-37-52(2)107-81-76(102-3)71(97)64(90)57(46-84)112-81/h51-61,64-87,90-101H,6-50H2,1-5H3/t51?,52?,53?,54?,55?,56?,57-,58-,59-,60?,61?,64-,65-,66-,67?,68?,69?,70?,71+,72+,73+,74?,75?,76-,77-,78-,79?,80?,81-,82-,83-/m1/s1
InChI Key UHXMKKIXCMBBAY-UKGVZLGJSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C83H152O33
Molecular Weight 1678.10 g/mol
Exact Mass 1677.0215873 g/mol
Topological Polar Surface Area (TPSA) 496.00 Ų
XlogP 8.20
Atomic LogP (AlogP) 3.99
H-Bond Acceptor 33
H-Bond Donor 16
Rotatable Bonds 54

Synonyms

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142382-45-4
Cycloviracin-B1
3-[16,22-bis[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy]tricosyl]-14-[14-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-20-hydroxyhenicosyl]-9,10,11,20,21,22-hexahydroxy-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione
BU 4224V-B1
3-(16,22-Bis((2-O-methyl-beta-D-glucopyranosyl)oxy)tricosyl)-9,10,11,20,21,22-hexahydroxy-14-(20-hydroxy-14-((2-O-methyl-beta-D-glucopyranosyl)oxy)heneicosyl)-2,6,13,17,23,24-hexaoxatricyclo(17.3.1.1(8,12))tetracosane-5,16-dione
2,6,13,17,23,24-Hexaoxatricyclo(17.3.1.1(8,12))tetracosane-5,16-dione, 3-(16,22-bis((2-O-methyl-beta-D-glucopyranosyl)oxy)tricosyl)-9,10,11,20,21,22-hexahydroxy-14-(20-hydroxy-14-((2-O-methyl-beta-D-glucopyranosyl)oxy)heneicosyl)-

2D Structure

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2D Structure of Cycloviracin B1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8280 82.80%
Caco-2 - 0.8602 86.02%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7515 75.15%
OATP2B1 inhibitior - 0.8668 86.68%
OATP1B1 inhibitior + 0.8773 87.73%
OATP1B3 inhibitior + 0.8818 88.18%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9458 94.58%
P-glycoprotein inhibitior + 0.7424 74.24%
P-glycoprotein substrate + 0.6524 65.24%
CYP3A4 substrate + 0.6869 68.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8946 89.46%
CYP3A4 inhibition - 0.8298 82.98%
CYP2C9 inhibition - 0.9350 93.50%
CYP2C19 inhibition - 0.9113 91.13%
CYP2D6 inhibition - 0.9529 95.29%
CYP1A2 inhibition - 0.9182 91.82%
CYP2C8 inhibition - 0.6342 63.42%
CYP inhibitory promiscuity - 0.9934 99.34%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7463 74.63%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.8983 89.83%
Skin irritation - 0.7980 79.80%
Skin corrosion - 0.9643 96.43%
Ames mutagenesis - 0.5883 58.83%
Human Ether-a-go-go-Related Gene inhibition + 0.7537 75.37%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6226 62.26%
skin sensitisation - 0.9424 94.24%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.4498 44.98%
Acute Oral Toxicity (c) III 0.5373 53.73%
Estrogen receptor binding + 0.8045 80.45%
Androgen receptor binding + 0.6675 66.75%
Thyroid receptor binding + 0.5255 52.55%
Glucocorticoid receptor binding + 0.7157 71.57%
Aromatase binding + 0.6340 63.40%
PPAR gamma + 0.7604 76.04%
Honey bee toxicity - 0.6593 65.93%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.7743 77.43%
Fish aquatic toxicity + 0.6846 68.46%

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 98.90% 91.11%
CHEMBL220 P22303 Acetylcholinesterase 98.71% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 98.07% 83.82%
CHEMBL2581 P07339 Cathepsin D 96.91% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.91% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.35% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.44% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.42% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 88.07% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.68% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 87.41% 97.79%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.31% 97.29%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.23% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.31% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.54% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.30% 90.08%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.70% 95.83%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.85% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.54% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 81.85% 92.50%
CHEMBL3524 P56524 Histone deacetylase 4 81.80% 92.97%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.43% 95.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.77% 98.75%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.30% 94.00%

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 132423
LOTUS LTS0226399
wikiData Q105273151