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Chromooxymycin

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 0cf6e3e3-6714-4146-84f0-cfb6dd29036b
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name 3-[[5-[10-[4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-2-[2-methyl-3-(3-methyloxiran-2-yl)oxiran-2-yl]-4,7-dioxo-12H-naphtho[3,2-h]chromen-12-yl]-1-hydroxypyrrole-2-carbonyl]amino]propanoic acid
SMILES (Canonical) CC1C(C(CC(O1)C2=CC(=C(C3=C2C(=O)C4=C(C3C5=CC=C(N5O)C(=O)NCCC(=O)O)C6=C(C(=C4)C)C(=O)C=C(O6)C7(C(O7)C8C(O8)C)C)O)C9CC(C(C(O9)C)O)(C)N(C)C)N(C)C)O
SMILES (Isomeric) CC1C(C(CC(O1)C2=CC(=C(C3=C2C(=O)C4=C(C3C5=CC=C(N5O)C(=O)NCCC(=O)O)C6=C(C(=C4)C)C(=O)C=C(O6)C7(C(O7)C8C(O8)C)C)O)C9CC(C(C(O9)C)O)(C)N(C)C)N(C)C)O
InChI InChI=1S/C49H60N4O14/c1-20-15-26-37(44-35(20)30(54)18-33(66-44)49(6)46(67-49)43-22(3)65-43)38(27-11-12-28(53(27)62)47(61)50-14-13-34(55)56)39-36(42(26)59)24(31-17-29(51(7)8)40(57)21(2)63-31)16-25(41(39)58)32-19-48(5,52(9)10)45(60)23(4)64-32/h11-12,15-16,18,21-23,29,31-32,38,40,43,45-46,57-58,60,62H,13-14,17,19H2,1-10H3,(H,50,61)(H,55,56)
InChI Key MIEMDQVNFRNROW-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C49H60N4O14
Molecular Weight 929.00 g/mol
Exact Mass 928.41060260 g/mol
Topological Polar Surface Area (TPSA) 246.00 Ų
XlogP 0.20
Atomic LogP (AlogP) 3.85
H-Bond Acceptor 16
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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Chromoxymycin
Chromoximycin
101156-09-6
3-[[5-[10-[4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-2-[2-methyl-3-(3-methyloxiran-2-yl)oxiran-2-yl]-4,7-dioxo-12H-naphtho[3,2-h]chromen-12-yl]-1-hydroxypyrrole-2-carbonyl]amino]propanoic acid
beta-Alanine, 2,3,4,5-tetradehydro-5-(2-(2,3:4,5-dianhydro-1,6-dideoxy-D-glucitol-5-C-yl)-7,12-dihydro-11-hydroxy-5-methyl-4,7-dioxo-8-(2,3,6-trideoxy-3-(dimethylamino)-beta-D-arabino-hexopyranosyl)-10-(2,3,6-trideoxy-3-(dimethylamino)-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-4H-anthra(1,2-b)pyran-12-yl)-1-hydroxyprolyl-

2D Structure

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2D Structure of Chromooxymycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7275 72.75%
Caco-2 - 0.8588 85.88%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.4099 40.99%
OATP2B1 inhibitior - 0.7165 71.65%
OATP1B1 inhibitior + 0.8236 82.36%
OATP1B3 inhibitior + 0.9286 92.86%
MATE1 inhibitior - 0.7846 78.46%
OCT2 inhibitior - 0.7921 79.21%
BSEP inhibitior + 0.9513 95.13%
P-glycoprotein inhibitior + 0.7497 74.97%
P-glycoprotein substrate + 0.8868 88.68%
CYP3A4 substrate + 0.7414 74.14%
CYP2C9 substrate + 0.5908 59.08%
CYP2D6 substrate - 0.8022 80.22%
CYP3A4 inhibition + 0.6167 61.67%
CYP2C9 inhibition - 0.6044 60.44%
CYP2C19 inhibition - 0.6191 61.91%
CYP2D6 inhibition - 0.8364 83.64%
CYP1A2 inhibition - 0.7863 78.63%
CYP2C8 inhibition + 0.7696 76.96%
CYP inhibitory promiscuity - 0.6839 68.39%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.5225 52.25%
Eye corrosion - 0.9811 98.11%
Eye irritation - 0.9039 90.39%
Skin irritation - 0.7650 76.50%
Skin corrosion - 0.9194 91.94%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5093 50.93%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8402 84.02%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.9568 95.68%
Acute Oral Toxicity (c) III 0.5733 57.33%
Estrogen receptor binding + 0.8171 81.71%
Androgen receptor binding + 0.7664 76.64%
Thyroid receptor binding + 0.6215 62.15%
Glucocorticoid receptor binding + 0.7718 77.18%
Aromatase binding + 0.6425 64.25%
PPAR gamma + 0.7972 79.72%
Honey bee toxicity - 0.6700 67.00%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.7754 77.54%

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%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.68% 89.00%
CHEMBL2581 P07339 Cathepsin D 98.61% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.74% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.34% 95.17%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 95.33% 95.64%
CHEMBL4040 P28482 MAP kinase ERK2 93.22% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.31% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.36% 96.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.99% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 89.36% 94.73%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 89.29% 91.83%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.24% 96.77%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 88.92% 94.42%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.90% 96.38%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 88.38% 85.11%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.42% 85.31%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.35% 89.34%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.05% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.63% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.24% 91.07%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.99% 93.00%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 84.85% 94.01%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.47% 95.83%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 83.87% 91.79%
CHEMBL340 P08684 Cytochrome P450 3A4 83.15% 91.19%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.98% 96.90%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 82.85% 87.16%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 81.96% 90.48%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.89% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.79% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.28% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.70% 95.89%

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 3035844
LOTUS LTS0111036
wikiData Q105164588