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Cycloviracin B2

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 012cacfb-f73a-484a-9fb9-3484b4071bd7
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name 3-[16,22-bis[[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy]tricosyl]-14-[14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-20-oxohenicosyl]-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(CCCCCCCCCCCCCCCC1CC(=O)OCC2C(C(C(C(O2)OC(CC(=O)OCC3C(C(C(C(O1)O3)O)O)O)CCCCCCCCCCCCCC(CCCCCC(=O)C)OC4C(C(C(C(O4)CO)O)O)OC)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC)OC6C(C(C(C(O6)CO)O)O)OC
SMILES (Isomeric) CC(CCCCCC(CCCCCCCCCCCCCCCC1CC(=O)OCC2C(C(C(C(O2)OC(CC(=O)OCC3C(C(C(C(O1)O3)O)O)O)CCCCCCCCCCCCCC(CCCCCC(=O)C)OC4C(C(C(C(O4)CO)O)O)OC)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC)OC6C(C(C(C(O6)CO)O)O)OC
InChI InChI=1S/C83H150O33/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/h52-61,64-86,90-101H,6-50H2,1-5H3
InChI Key XRRQVPARIZEWDY-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C83H150O33
Molecular Weight 1676.10 g/mol
Exact Mass 1675.0059372 g/mol
Topological Polar Surface Area (TPSA) 493.00 Ų
XlogP 7.80
Atomic LogP (AlogP) 4.20
H-Bond Acceptor 33
H-Bond Donor 15
Rotatable Bonds 54

Synonyms

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Cycloviracin-B2
142382-46-5
3-[16,22-bis[[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy]tricosyl]-14-[14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-20-oxohenicosyl]-9,10,11,20,21,22-hexahydroxy-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione
3-(16,22-bis((4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl)oxy)tricosyl)-14-(14-(4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl)oxy-20-oxohenicosyl)-9,10,11,20,21,22-hexahydroxy-2,6,13,17,23,24-hexaoxatricyclo(17.3.1.18,12)tetracosane-5,16-dione
RefChem:130048
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-(14-(14-((2-O-methyl-beta-D-glucopyranosyl)oxy)-20-oxoheneicosyl)-
orb3024583
CHEBI:202116

2D Structure

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2D Structure of Cycloviracin B2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8616 86.16%
Caco-2 - 0.8592 85.92%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7982 79.82%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8709 87.09%
OATP1B3 inhibitior + 0.8892 88.92%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9611 96.11%
P-glycoprotein inhibitior + 0.7426 74.26%
P-glycoprotein substrate + 0.6659 66.59%
CYP3A4 substrate + 0.6801 68.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8939 89.39%
CYP3A4 inhibition - 0.8938 89.38%
CYP2C9 inhibition - 0.9236 92.36%
CYP2C19 inhibition - 0.8898 88.98%
CYP2D6 inhibition - 0.9517 95.17%
CYP1A2 inhibition - 0.9102 91.02%
CYP2C8 inhibition - 0.6115 61.15%
CYP inhibitory promiscuity - 0.9871 98.71%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7377 73.77%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.8980 89.80%
Skin irritation - 0.8246 82.46%
Skin corrosion - 0.9661 96.61%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7512 75.12%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.6282 62.82%
skin sensitisation - 0.9436 94.36%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity - 0.5444 54.44%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.6058 60.58%
Acute Oral Toxicity (c) III 0.5520 55.20%
Estrogen receptor binding + 0.8010 80.10%
Androgen receptor binding + 0.6459 64.59%
Thyroid receptor binding + 0.5343 53.43%
Glucocorticoid receptor binding + 0.7252 72.52%
Aromatase binding + 0.6362 63.62%
PPAR gamma + 0.7684 76.84%
Honey bee toxicity - 0.7022 70.22%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6676 66.76%
Fish aquatic toxicity + 0.7662 76.62%

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 99.34% 91.11%
CHEMBL220 P22303 Acetylcholinesterase 99.30% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 98.94% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.11% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.51% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.38% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.43% 96.00%
CHEMBL2996 Q05655 Protein kinase C delta 91.27% 97.79%
CHEMBL5255 O00206 Toll-like receptor 4 89.31% 92.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.51% 85.14%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.08% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.91% 97.09%
CHEMBL3524 P56524 Histone deacetylase 4 84.42% 92.97%
CHEMBL3401 O75469 Pregnane X receptor 83.82% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.42% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.37% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.37% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.25% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.79% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.47% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.59% 98.75%

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 3083354
LOTUS LTS0091644
wikiData Q77369249