Quinomycin H1

Details

Top
Internal ID 39cbae11-26de-4169-94bf-221ebd10a366
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[(1R,4S,7R,11S,14R,17S,20R,24S)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,4,12,15,17,25-hexamethyl-29-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide
SMILES (Canonical) CC1C(=O)N(C2CSC(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6C=C5O)C)C)SC)C
SMILES (Isomeric) C[C@H]1C(=O)N([C@H]2CSC([C@@H](C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)[C@@H](NC(=O)[C@@H](COC(=O)[C@@H](N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6C=C5O)C)C)SC)C
InChI InChI=1S/C52H65N11O13S2/c1-25(2)39-50(73)76-23-35(59-45(68)38-37(64)20-29-16-12-13-17-30(29)57-38)44(67)55-28(6)47(70)63(10)41-49(72)62(9)40(26(3)4)51(74)75-22-34(58-42(65)33-21-53-31-18-14-15-19-32(31)56-33)43(66)54-27(5)46(69)60(7)36(48(71)61(39)8)24-78-52(41)77-11/h12-21,25-28,34-36,39-41,52,64H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,65)(H,59,68)/t27-,28-,34+,35+,36-,39-,40-,41+,52?/m0/s1
InChI Key HMUHNHNUVFKYAB-IGYHIOTESA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C52H65N11O13S2
Molecular Weight 1116.30 g/mol
Exact Mass 1115.42047352 g/mol
Topological Polar Surface Area (TPSA) 360.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 0.95
H-Bond Acceptor 18
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Quinomycin H1

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5682 56.82%
Caco-2 - 0.8602 86.02%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Nucleus 0.5204 52.04%
OATP2B1 inhibitior - 0.7125 71.25%
OATP1B1 inhibitior + 0.8369 83.69%
OATP1B3 inhibitior + 0.9295 92.95%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.7978 79.78%
P-glycoprotein inhibitior + 0.7515 75.15%
P-glycoprotein substrate + 0.7936 79.36%
CYP3A4 substrate + 0.7226 72.26%
CYP2C9 substrate - 0.6101 61.01%
CYP2D6 substrate - 0.8803 88.03%
CYP3A4 inhibition - 0.6981 69.81%
CYP2C9 inhibition - 0.7387 73.87%
CYP2C19 inhibition - 0.7133 71.33%
CYP2D6 inhibition - 0.8441 84.41%
CYP1A2 inhibition - 0.6863 68.63%
CYP2C8 inhibition + 0.7853 78.53%
CYP inhibitory promiscuity - 0.8730 87.30%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6404 64.04%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9007 90.07%
Skin irritation - 0.7806 78.06%
Skin corrosion - 0.9329 93.29%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7727 77.27%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5350 53.50%
skin sensitisation - 0.8583 85.83%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7773 77.73%
Acute Oral Toxicity (c) III 0.6238 62.38%
Estrogen receptor binding + 0.8021 80.21%
Androgen receptor binding + 0.7669 76.69%
Thyroid receptor binding + 0.6265 62.65%
Glucocorticoid receptor binding + 0.6890 68.90%
Aromatase binding + 0.6835 68.35%
PPAR gamma + 0.8190 81.90%
Honey bee toxicity - 0.7357 73.57%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5347 53.47%
Fish aquatic toxicity + 0.9001 90.01%

Targets

Top

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.00% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.26% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.06% 91.11%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 96.03% 93.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.84% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 95.67% 83.82%
CHEMBL2581 P07339 Cathepsin D 94.04% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.45% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.70% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.15% 99.15%
CHEMBL1951 P21397 Monoamine oxidase A 89.59% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.28% 89.00%
CHEMBL2535 P11166 Glucose transporter 88.81% 98.75%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.01% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 87.58% 94.73%
CHEMBL4208 P20618 Proteasome component C5 87.44% 90.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 87.07% 81.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.87% 93.40%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.40% 94.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.74% 85.11%
CHEMBL1914 P06276 Butyrylcholinesterase 85.30% 95.00%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 84.80% 95.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.24% 99.17%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 83.82% 88.42%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.72% 97.64%
CHEMBL1937 Q92769 Histone deacetylase 2 81.31% 94.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.44% 88.56%

Plants that contains it

Top
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

Top
PubChem 139589575
LOTUS LTS0232582
wikiData Q105030688