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C-1027 chromophore II

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 c17be2a9-4bde-4dc4-b09e-942d38c510f5
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name [7-amino-4-chloro-20-[(2S,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy-25-hydroxy-9-oxo-2,10-dioxatetracyclo[11.7.3.23,6.016,20]pentacosa-3(25),4,6(24),13(23),16,18-hexaen-14,21-diyn-12-yl] 7-methoxy-2-methyl-3-oxo-4H-1,4-benzoxazine-5-carboxylate
SMILES (Canonical) CC1C(=O)NC2=C(C=C(C=C2O1)OC)C(=O)OC3COC(=O)CC(C4=CC(=C(C(=C4)Cl)OC5C#CC=C3C#CC6=CC=CC56OC7C(C(C(C(O7)(C)C)N(C)C)O)O)O)N
SMILES (Isomeric) CC1C(=O)NC2=C(C=C(C=C2O1)OC)C(=O)OC3COC(=O)CC(C4=CC(=C(C(=C4)Cl)OC5C#CC=C3C#CC6=CC=CC56O[C@H]7C(C([C@@H](C(O7)(C)C)N(C)C)O)O)O)N
InChI InChI=1S/C43H44ClN3O13/c1-21-39(52)46-34-26(17-25(54-6)18-30(34)56-21)40(53)57-31-20-55-33(49)19-28(45)23-15-27(44)37(29(48)16-23)58-32-11-7-9-22(31)12-13-24-10-8-14-43(24,32)60-41-36(51)35(50)38(47(4)5)42(2,3)59-41/h8-10,14-18,21,28,31-32,35-36,38,41,48,50-51H,19-20,45H2,1-6H3,(H,46,52)/t21?,28?,31?,32?,35?,36?,38-,41-,43?/m0/s1
InChI Key DSJNFFDHWUEBQM-KDUGLPQFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C43H44ClN3O13
Molecular Weight 846.30 g/mol
Exact Mass 845.2562662 g/mol
Topological Polar Surface Area (TPSA) 218.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.68
H-Bond Acceptor 15
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of C-1027 chromophore II

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9268 92.68%
Caco-2 - 0.8634 86.34%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.4518 45.18%
OATP2B1 inhibitior - 0.5730 57.30%
OATP1B1 inhibitior + 0.8210 82.10%
OATP1B3 inhibitior + 0.9360 93.60%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9878 98.78%
P-glycoprotein inhibitior + 0.7632 76.32%
P-glycoprotein substrate + 0.8109 81.09%
CYP3A4 substrate + 0.7497 74.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8462 84.62%
CYP3A4 inhibition - 0.6657 66.57%
CYP2C9 inhibition - 0.7580 75.80%
CYP2C19 inhibition - 0.7184 71.84%
CYP2D6 inhibition - 0.8870 88.70%
CYP1A2 inhibition - 0.8040 80.40%
CYP2C8 inhibition + 0.8133 81.33%
CYP inhibitory promiscuity - 0.8590 85.90%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Danger 0.4517 45.17%
Eye corrosion - 0.9827 98.27%
Eye irritation - 0.9106 91.06%
Skin irritation - 0.7684 76.84%
Skin corrosion - 0.9230 92.30%
Ames mutagenesis + 0.5892 58.92%
Human Ether-a-go-go-Related Gene inhibition - 0.3622 36.22%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8391 83.91%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.4738 47.38%
Acute Oral Toxicity (c) III 0.6443 64.43%
Estrogen receptor binding + 0.8576 85.76%
Androgen receptor binding + 0.7555 75.55%
Thyroid receptor binding + 0.6143 61.43%
Glucocorticoid receptor binding + 0.7784 77.84%
Aromatase binding + 0.6728 67.28%
PPAR gamma + 0.7792 77.92%
Honey bee toxicity - 0.6024 60.24%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5449 54.49%
Fish aquatic toxicity + 0.9801 98.01%

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 99.78% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.27% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 99.01% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.78% 97.09%
CHEMBL4208 P20618 Proteasome component C5 94.93% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 92.54% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.88% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.09% 94.45%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 90.88% 94.42%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.76% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 89.39% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.82% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.32% 94.00%
CHEMBL2581 P07339 Cathepsin D 88.14% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.05% 99.15%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.81% 97.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.81% 93.40%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.79% 89.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.57% 91.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.46% 96.47%
CHEMBL5957 P21589 5'-nucleotidase 83.98% 97.78%
CHEMBL2535 P11166 Glucose transporter 83.79% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.42% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.32% 96.21%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.36% 98.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.18% 96.61%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.47% 89.34%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.34% 97.33%
CHEMBL5255 O00206 Toll-like receptor 4 81.11% 92.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.84% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.14% 99.17%

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 139583991
LOTUS LTS0260222
wikiData Q75070285