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Ribocyclophane A

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 35ac5e07-2a0d-432c-be1e-ebd6b9aae7a7
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-2,13-bis[[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol
SMILES (Canonical) CCCCC1CCCCC(C(C2=CC(=C(C(CCCCC(C(C3=CC(=C1C(=C3)O)O)OC4C(C(C(CO4)O)O)O)C)CCCC)C(=C2)O)O)OC5C(C(C(CO5)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@H]4[C@@H]([C@@H]([C@@H](CO4)O)O)O)C)CCCC)C(=C2)O)O)O[C@H]5[C@@H]([C@@H]([C@@H](CO5)O)O)O)C
InChI InChI=1S/C46H72O14/c1-5-7-15-27-17-11-9-13-25(3)44(60-46-42(56)40(54)36(52)24-58-46)30-21-33(49)38(34(50)22-30)28(16-8-6-2)18-12-10-14-26(4)43(29-19-31(47)37(27)32(48)20-29)59-45-41(55)39(53)35(51)23-57-45/h19-22,25-28,35-36,39-56H,5-18,23-24H2,1-4H3/t25-,26-,27-,28-,35+,36+,39+,40+,41+,42+,43+,44+,45-,46-/m0/s1
InChI Key JKEVYZYKIRFEPT-IYGPRKNSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C46H72O14
Molecular Weight 849.10 g/mol
Exact Mass 848.49220697 g/mol
Topological Polar Surface Area (TPSA) 239.00 Ų
XlogP 7.20
Atomic LogP (AlogP) 6.16
H-Bond Acceptor 14
H-Bond Donor 10
Rotatable Bonds 10

Synonyms

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CHEMBL4174216
DTXSID001335595
2285440-90-4

2D Structure

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2D Structure of Ribocyclophane A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4634 46.34%
Caco-2 - 0.8690 86.90%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7230 72.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8899 88.99%
OATP1B3 inhibitior + 0.8479 84.79%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8733 87.33%
P-glycoprotein inhibitior + 0.6922 69.22%
P-glycoprotein substrate - 0.5722 57.22%
CYP3A4 substrate + 0.6111 61.11%
CYP2C9 substrate - 0.5966 59.66%
CYP2D6 substrate - 0.8009 80.09%
CYP3A4 inhibition - 0.8119 81.19%
CYP2C9 inhibition - 0.8937 89.37%
CYP2C19 inhibition - 0.7939 79.39%
CYP2D6 inhibition - 0.9265 92.65%
CYP1A2 inhibition - 0.7550 75.50%
CYP2C8 inhibition + 0.6659 66.59%
CYP inhibitory promiscuity - 0.9437 94.37%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6940 69.40%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9076 90.76%
Skin irritation - 0.7973 79.73%
Skin corrosion - 0.9545 95.45%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8257 82.57%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7072 70.72%
skin sensitisation - 0.8976 89.76%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.9259 92.59%
Acute Oral Toxicity (c) III 0.5838 58.38%
Estrogen receptor binding + 0.8149 81.49%
Androgen receptor binding + 0.7240 72.40%
Thyroid receptor binding - 0.5107 51.07%
Glucocorticoid receptor binding + 0.6081 60.81%
Aromatase binding + 0.5408 54.08%
PPAR gamma + 0.7127 71.27%
Honey bee toxicity - 0.9268 92.68%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6632 66.32%
Fish aquatic toxicity + 0.9823 98.23%

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 99.25% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.64% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.33% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.00% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.31% 92.94%
CHEMBL4040 P28482 MAP kinase ERK2 94.76% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.97% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.31% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.57% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 86.32% 92.50%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 86.14% 80.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.59% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.32% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.20% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.05% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.90% 86.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.71% 89.62%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.70% 92.62%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.67% 92.88%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.61% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.19% 100.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.83% 90.24%
CHEMBL226 P30542 Adenosine A1 receptor 80.32% 95.93%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139588676
LOTUS LTS0013179
wikiData Q105130172