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Respinomycin D

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 cf100112-7551-4cb8-9bc4-45071558b339
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (1S,11R,12R,13R,21S,22S,23S,24S)-13-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-24-[5-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-4,6-dimethyl-4-nitrooxan-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)
SMILES (Isomeric)
InChI InChI=1S/C51H70N2O22/c1-19-37(58)49(6,61)42(66-12)45(69-19)73-36-27-22(17-48(5,60)41(36)65-11)16-24-28(32(27)55)33(56)29-23(31(24)54)14-15-25-35(29)72-44-34(57)30(52(9)10)40(51(25,8)75-44)71-26-18-47(4,53(63)64)39(21(3)68-26)74-46-43(67-13)50(7,62)38(59)20(2)70-46/h14-16,19-21,26,30,34,36-46,55,57-62H,17-18H2,1-13H3/t19?,20?,21?,26?,30-,34-,36+,37?,38?,39?,40-,41+,42?,43?,44-,45?,46?,47?,48+,49?,50?,51-/m0/s1
InChI Key QYNAQIXCSIMIOO-MNOYNDLPSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C51H70N2O22
Molecular Weight 1063.10 g/mol
Exact Mass 1062.44202187 g/mol
Topological Polar Surface Area (TPSA) 326.00 Ų
XlogP -0.10
Atomic LogP (AlogP) 0.49
H-Bond Acceptor 23
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

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151233-07-7
RefChem:930674

2D Structure

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2D Structure of Respinomycin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5435 54.35%
Caco-2 - 0.8616 86.16%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.3807 38.07%
OATP2B1 inhibitior - 0.8618 86.18%
OATP1B1 inhibitior + 0.8264 82.64%
OATP1B3 inhibitior + 0.9376 93.76%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8538 85.38%
P-glycoprotein inhibitior + 0.7462 74.62%
P-glycoprotein substrate + 0.8523 85.23%
CYP3A4 substrate + 0.7473 74.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8388 83.88%
CYP3A4 inhibition - 0.6618 66.18%
CYP2C9 inhibition - 0.7113 71.13%
CYP2C19 inhibition - 0.7059 70.59%
CYP2D6 inhibition - 0.8265 82.65%
CYP1A2 inhibition - 0.6404 64.04%
CYP2C8 inhibition + 0.7361 73.61%
CYP inhibitory promiscuity - 0.8963 89.63%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7100 71.00%
Carcinogenicity (trinary) Non-required 0.4551 45.51%
Eye corrosion - 0.9812 98.12%
Eye irritation - 0.8995 89.95%
Skin irritation - 0.7875 78.75%
Skin corrosion - 0.9271 92.71%
Ames mutagenesis + 0.6472 64.72%
Human Ether-a-go-go-Related Gene inhibition + 0.6730 67.30%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5783 57.83%
skin sensitisation - 0.8517 85.17%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6355 63.55%
Acute Oral Toxicity (c) III 0.5973 59.73%
Estrogen receptor binding + 0.7869 78.69%
Androgen receptor binding + 0.7543 75.43%
Thyroid receptor binding + 0.6528 65.28%
Glucocorticoid receptor binding + 0.7867 78.67%
Aromatase binding + 0.6466 64.66%
PPAR gamma + 0.8243 82.43%
Honey bee toxicity - 0.6347 63.47%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9143 91.43%

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 99.15% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.89% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.55% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.82% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.77% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.32% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.37% 86.33%
CHEMBL240 Q12809 HERG 94.28% 89.76%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 94.21% 95.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.80% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 93.07% 95.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.95% 92.94%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 92.09% 85.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.20% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.04% 96.21%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.31% 93.40%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.40% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 88.35% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.41% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.98% 94.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.81% 92.88%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.08% 96.67%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.08% 97.33%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 84.74% 80.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.56% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.70% 91.03%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.25% 95.83%
CHEMBL4208 P20618 Proteasome component C5 82.00% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.70% 91.07%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 80.60% 88.00%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 80.50% 81.29%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.28% 96.38%
CHEMBL255 P29275 Adenosine A2b receptor 80.03% 98.59%

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 139587405
LOTUS LTS0244082
wikiData Q77565321