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Tolypomycin Y

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 2186796e-f378-46f3-bc56-d542b22a0b9d
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name [(7S,9Z,11R,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-2,15,17-trihydroxy-28-[(2S,3R,6S)-6-hydroxy-2-methyloxan-3-yl]imino-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H54N2O14/c1-17-14-29(47)24-15-25(24)36(50)19(3)35(49)20(4)39(58-23(7)46)18(2)30(55-9)12-13-56-43(8)41(53)34-32-27(44-26-10-11-31(48)57-22(26)6)16-28(45-42(17)54)38(52)33(32)37(51)21(5)40(34)59-43/h12-14,16,18-20,22,24-26,30-31,35-36,39,48-51H,10-11,15H2,1-9H3,(H,45,54)/b13-12-,17-14-,44-27?/t18-,19+,20-,22+,24-,25+,26-,30-,31+,35-,36-,39-,43+/m1/s1
InChI Key RYCBEGMWBUYSAD-QWSVEVIGSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C43H54N2O14
Molecular Weight 822.90 g/mol
Exact Mass 822.35750440 g/mol
Topological Polar Surface Area (TPSA) 237.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.14
H-Bond Acceptor 15
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Tolypomycin Y

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8001 80.01%
Caco-2 - 0.8641 86.41%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.4302 43.02%
OATP2B1 inhibitior - 0.6991 69.91%
OATP1B1 inhibitior + 0.7785 77.85%
OATP1B3 inhibitior + 0.9265 92.65%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8643 86.43%
BSEP inhibitior + 0.9802 98.02%
P-glycoprotein inhibitior + 0.7413 74.13%
P-glycoprotein substrate + 0.7891 78.91%
CYP3A4 substrate + 0.7369 73.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8834 88.34%
CYP3A4 inhibition + 0.7959 79.59%
CYP2C9 inhibition + 0.8948 89.48%
CYP2C19 inhibition + 0.8995 89.95%
CYP2D6 inhibition - 0.8679 86.79%
CYP1A2 inhibition - 0.9045 90.45%
CYP2C8 inhibition + 0.7318 73.18%
CYP inhibitory promiscuity + 0.7490 74.90%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4636 46.36%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.9125 91.25%
Skin irritation - 0.7522 75.22%
Skin corrosion - 0.9188 91.88%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6783 67.83%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.7033 70.33%
skin sensitisation - 0.8255 82.55%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7415 74.15%
Acute Oral Toxicity (c) III 0.5262 52.62%
Estrogen receptor binding + 0.8340 83.40%
Androgen receptor binding + 0.7794 77.94%
Thyroid receptor binding + 0.5239 52.39%
Glucocorticoid receptor binding + 0.8039 80.39%
Aromatase binding + 0.6729 67.29%
PPAR gamma + 0.8222 82.22%
Honey bee toxicity - 0.6553 65.53%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.8238 82.38%

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 99.63% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.17% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.86% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.81% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.29% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.97% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.36% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.33% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.44% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.98% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.33% 97.21%
CHEMBL3401 O75469 Pregnane X receptor 90.24% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.81% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.56% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.10% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 86.31% 91.19%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 85.88% 95.64%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.80% 93.03%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.62% 93.40%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.39% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.06% 96.77%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.89% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.62% 91.07%
CHEMBL5255 O00206 Toll-like receptor 4 81.30% 92.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.91% 92.94%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.50% 97.28%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.38% 94.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.38% 82.69%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.28% 82.38%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.23% 96.39%

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 139589203
LOTUS LTS0140473
wikiData Q105247460