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Ribocyclophane B

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 306880fd-78f0-4aec-9dcb-addb64e2d890
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name (2R,3S,8S,13R,14S,19S)-8,19-dibutyl-3,14-dimethyl-13-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxytricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol
SMILES (Canonical) CCCCC1CCCCC(C(C2=CC(=C(C(CCCCC(C(C3=CC(=C1C(=C3)O)O)O)C)CCCC)C(=C2)O)O)OC4C(C(C(CO4)O)O)O)C
SMILES (Isomeric) CCCC[C@H]1CCCC[C@@H]([C@H](C2=CC(=C([C@H](CCCC[C@@H]([C@H](C3=CC(=C1C(=C3)O)O)O)C)CCCC)C(=C2)O)O)O[C@H]4[C@@H]([C@@H]([C@@H](CO4)O)O)O)C
InChI InChI=1S/C41H64O10/c1-5-7-15-26-18-12-10-14-25(4)40(51-41-39(49)38(48)34(46)23-50-41)29-21-32(44)36(33(45)22-29)27(16-8-6-2)17-11-9-13-24(3)37(47)28-19-30(42)35(26)31(43)20-28/h19-22,24-27,34,37-49H,5-18,23H2,1-4H3/t24-,25-,26-,27-,34+,37+,38+,39+,40+,41-/m0/s1
InChI Key RPTQDUWXNJMHFS-SGDFNLODSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H64O10
Molecular Weight 716.90 g/mol
Exact Mass 716.44994823 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 8.70
Atomic LogP (AlogP) 7.69
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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(2R,3S,8S,13R,14S,19S)-8,19-dibutyl-3,14-dimethyl-13-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxytricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol
(2R,3S,8S,13R,14S,19S)-8,19-dibutyl-3,14-dimethyl-13-((2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl)oxytricyclo(18.2.2.29,12)hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol
RefChem:179364
(2S,7S,8R,10S,15S,16R)-2,10-dibutyl-7,15-dimethyl-16-(((2S,3R,4R,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-1,9(1,4)-dibenzenacyclohexadecaphane-12,16,93,95,8-pentaol
CHEMBL4167801
CHEBI:218431
DTXSID601333911

2D Structure

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2D Structure of Ribocyclophane B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6724 67.24%
Caco-2 - 0.8502 85.02%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7455 74.55%
OATP2B1 inhibitior - 0.8627 86.27%
OATP1B1 inhibitior + 0.8783 87.83%
OATP1B3 inhibitior + 0.8472 84.72%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7292 72.92%
BSEP inhibitior + 0.6705 67.05%
P-glycoprotein inhibitior + 0.6560 65.60%
P-glycoprotein substrate - 0.5168 51.68%
CYP3A4 substrate + 0.6296 62.96%
CYP2C9 substrate - 0.5966 59.66%
CYP2D6 substrate - 0.8009 80.09%
CYP3A4 inhibition - 0.6780 67.80%
CYP2C9 inhibition - 0.8561 85.61%
CYP2C19 inhibition - 0.7185 71.85%
CYP2D6 inhibition - 0.9138 91.38%
CYP1A2 inhibition - 0.5839 58.39%
CYP2C8 inhibition + 0.7214 72.14%
CYP inhibitory promiscuity - 0.8955 89.55%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.7481 74.81%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9173 91.73%
Skin irritation - 0.7800 78.00%
Skin corrosion - 0.9456 94.56%
Ames mutagenesis - 0.5454 54.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8258 82.58%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6947 69.47%
skin sensitisation - 0.8630 86.30%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.9290 92.90%
Acute Oral Toxicity (c) III 0.5691 56.91%
Estrogen receptor binding + 0.7689 76.89%
Androgen receptor binding + 0.7132 71.32%
Thyroid receptor binding - 0.5459 54.59%
Glucocorticoid receptor binding + 0.6086 60.86%
Aromatase binding + 0.5347 53.47%
PPAR gamma + 0.6200 62.00%
Honey bee toxicity - 0.9122 91.22%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6832 68.32%
Fish aquatic toxicity + 0.9890 98.90%

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 99.20% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.49% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.69% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 94.59% 91.49%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.42% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.33% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.97% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 92.35% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.57% 99.17%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 86.14% 80.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.07% 90.71%
CHEMBL5255 O00206 Toll-like receptor 4 85.60% 92.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.01% 92.88%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.95% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.90% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.75% 95.50%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.70% 89.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.06% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.77% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.19% 100.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.83% 90.24%

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 139588670
LOTUS LTS0201374
wikiData Q105243020