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Respinomycin-A2

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 ae93a5a3-d3f2-4ac9-9e0d-d85c36e4c754
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (1S,11R,12R,21S,22S,23S,24S)-24-[4-amino-5-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-23-(dimethylamino)-11,15,22-trihydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(CC2(C)N)OC3C(C(C4OC5=C(C3(O4)C)C=CC6=C5C(=O)C7=C(C6=O)C=C8CC(C(CC8=C7O)OC)(C)O)O)N(C)C)C)OC)(C)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(CC2(C)N)O[C@H]3[C@H]([C@@H]([C@H]4OC5=C([C@@]3(O4)C)C=CC6=C5C(=O)C7=C(C6=O)C=C8C[C@@]([C@@H](CC8=C7O)OC)(C)O)O)N(C)C)C)OC)(C)O)O
InChI InChI=1S/C43H58N2O15/c1-17-34(50)42(5,52)37(54-10)39(56-17)59-35-18(2)55-25(16-40(35,3)44)57-36-28(45(7)8)32(49)38-58-33-23(43(36,6)60-38)12-11-20-27(33)31(48)26-22(29(20)46)13-19-15-41(4,51)24(53-9)14-21(19)30(26)47/h11-13,17-18,24-25,28,32,34-39,47,49-52H,14-16,44H2,1-10H3/t17?,18?,24-,25?,28+,32+,34?,35?,36+,37?,38+,39?,40?,41-,42?,43+/m1/s1
InChI Key RMEJXXRMYWGEAP-OKNCDKNNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H58N2O15
Molecular Weight 842.90 g/mol
Exact Mass 842.38371915 g/mol
Topological Polar Surface Area (TPSA) 238.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 0.78
H-Bond Acceptor 17
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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(1S,11R,12R,21S,22S,23S,24S)-24-[4-amino-5-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-23-(dimethylamino)-11,15,22-trihydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione
(1S,11R,12R,21S,22S,23S,24S)-24-(4-amino-5-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl)oxy-23-(dimethylamino)-11,15,22-trihydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo(19.3.1.02,19.05,18.07,16.09,14)pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione
RefChem:178956
CHEBI:211616

2D Structure

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2D Structure of Respinomycin-A2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6802 68.02%
Caco-2 - 0.8643 86.43%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.5517 55.17%
OATP2B1 inhibitior - 0.7185 71.85%
OATP1B1 inhibitior + 0.8469 84.69%
OATP1B3 inhibitior + 0.9335 93.35%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.7220 72.20%
P-glycoprotein inhibitior + 0.7534 75.34%
P-glycoprotein substrate + 0.8772 87.72%
CYP3A4 substrate + 0.7399 73.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8218 82.18%
CYP3A4 inhibition - 0.7534 75.34%
CYP2C9 inhibition - 0.9238 92.38%
CYP2C19 inhibition - 0.9163 91.63%
CYP2D6 inhibition - 0.8117 81.17%
CYP1A2 inhibition - 0.5752 57.52%
CYP2C8 inhibition + 0.6583 65.83%
CYP inhibitory promiscuity - 0.9771 97.71%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5360 53.60%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9067 90.67%
Skin irritation - 0.7895 78.95%
Skin corrosion - 0.9263 92.63%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3801 38.01%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5783 57.83%
skin sensitisation - 0.8852 88.52%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.4595 45.95%
Acute Oral Toxicity (c) III 0.5505 55.05%
Estrogen receptor binding + 0.8161 81.61%
Androgen receptor binding + 0.7414 74.14%
Thyroid receptor binding + 0.5690 56.90%
Glucocorticoid receptor binding + 0.7782 77.82%
Aromatase binding + 0.7100 71.00%
PPAR gamma + 0.8211 82.11%
Honey bee toxicity - 0.6111 61.11%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9421 94.21%

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 99.79% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.75% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.63% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.30% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.86% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.94% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.35% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.19% 86.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 94.51% 95.64%
CHEMBL2581 P07339 Cathepsin D 93.60% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.49% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.22% 100.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 91.05% 85.11%
CHEMBL226 P30542 Adenosine A1 receptor 90.90% 95.93%
CHEMBL284 P27487 Dipeptidyl peptidase IV 89.42% 95.69%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 89.02% 80.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.04% 94.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 86.45% 94.42%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.36% 96.21%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.97% 97.33%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.36% 82.38%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.30% 100.00%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 84.18% 81.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.83% 99.23%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.79% 96.67%
CHEMBL2535 P11166 Glucose transporter 83.49% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 83.49% 94.73%
CHEMBL4208 P20618 Proteasome component C5 83.42% 90.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.85% 91.03%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 81.46% 88.00%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 81.37% 81.29%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.86% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.54% 99.17%
CHEMBL3384 Q16512 Protein kinase N1 80.28% 80.71%

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 139587089
LOTUS LTS0162091
wikiData Q77521257