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Cororubicin

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 659cdedd-a5be-4bf9-8d93-4a61743c63ff
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name methyl 24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(CC2(C)[N+](=O)[O-])OC3C(OC(CC3O)OC4C(C(C5OC6=C7C(=C(C=C6C4(O5)C)O)C(=O)C8=C(C7=O)C=C9C(C(CCC9=C8O)(C)O)C(=O)OC)O)N(C)C)C)C)O)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2C(OC(CC2(C)[N+](=O)[O-])OC3C(OC(CC3O)OC4C(C(C5OC6=C7C(=C(C=C6C4(O5)C)O)C(=O)C8=C(C7=O)C=C9C(C(CCC9=C8O)(C)O)C(=O)OC)O)N(C)C)C)C)O)O
InChI InChI=1S/C48H62N2O21/c1-17-35(54)25(52)14-27(64-17)68-42-19(3)66-29(16-46(42,4)50(61)62)67-40-18(2)65-28(15-26(40)53)69-43-34(49(7)8)39(58)45-70-41-23(48(43,6)71-45)13-24(51)31-32(41)37(56)22-12-21-20(36(55)30(22)38(31)57)10-11-47(5,60)33(21)44(59)63-9/h12-13,17-19,25-29,33-35,39-40,42-43,45,51-55,58,60H,10-11,14-16H2,1-9H3
InChI Key MSWPFMVQHLUEJE-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C48H62N2O21
Molecular Weight 1003.00 g/mol
Exact Mass 1002.38450699 g/mol
Topological Polar Surface Area (TPSA) 325.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 0.76
H-Bond Acceptor 22
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

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160605-92-5
methyl 24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate
2,6-Epoxy-2H-naphthaceno(1,2-b)oxocin-14-carboxylic acid, 5-((O-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl-(1->4)-O-2,3,6-trideoxy-3-C-methyl-3-nitro-beta-L-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-4-(dimethylamino)-3,4,5,6,9,11,12,13,14,16-decahydro-3,8,10,13-tetrahydroxy-6,13-dimethyl-9,16-dioxo-, methyl ester

2D Structure

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2D Structure of Cororubicin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6229 62.29%
Caco-2 - 0.8619 86.19%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4047 40.47%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8181 81.81%
OATP1B3 inhibitior + 0.9321 93.21%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6821 68.21%
BSEP inhibitior + 0.8057 80.57%
P-glycoprotein inhibitior + 0.7453 74.53%
P-glycoprotein substrate + 0.8669 86.69%
CYP3A4 substrate + 0.7507 75.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8565 85.65%
CYP3A4 inhibition - 0.7172 71.72%
CYP2C9 inhibition - 0.7206 72.06%
CYP2C19 inhibition - 0.7219 72.19%
CYP2D6 inhibition - 0.8561 85.61%
CYP1A2 inhibition - 0.6835 68.35%
CYP2C8 inhibition + 0.6987 69.87%
CYP inhibitory promiscuity - 0.9350 93.50%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.4721 47.21%
Eye corrosion - 0.9808 98.08%
Eye irritation - 0.9001 90.01%
Skin irritation - 0.7779 77.79%
Skin corrosion - 0.9218 92.18%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3691 36.91%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8465 84.65%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8226 82.26%
Acute Oral Toxicity (c) III 0.5754 57.54%
Estrogen receptor binding + 0.7796 77.96%
Androgen receptor binding + 0.7450 74.50%
Thyroid receptor binding + 0.6349 63.49%
Glucocorticoid receptor binding + 0.7951 79.51%
Aromatase binding + 0.6859 68.59%
PPAR gamma + 0.8324 83.24%
Honey bee toxicity - 0.6003 60.03%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9310 93.10%

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 99.74% 91.11%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 97.94% 95.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.31% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.18% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.03% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 93.36% 91.49%
CHEMBL2581 P07339 Cathepsin D 92.57% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.35% 91.07%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.30% 96.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.84% 99.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 90.76% 97.33%
CHEMBL340 P08684 Cytochrome P450 3A4 90.36% 91.19%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 90.24% 80.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.02% 92.88%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.95% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.74% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.52% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.92% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.90% 96.77%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.76% 85.11%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.92% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.90% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.80% 96.38%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.16% 94.33%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.64% 94.42%
CHEMBL3401 O75469 Pregnane X receptor 82.33% 94.73%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.24% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.08% 97.28%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.97% 95.83%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.70% 96.90%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 80.71% 97.03%

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 157826
LOTUS LTS0223336
wikiData Q105171488