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5-Iminoaranciamycin

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 d82a6560-fa38-4367-bf54-e4a7a85216cb
Taxonomy Benzenoids > Anthracenes
IUPAC Name (2S,3S,4R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-6-imino-3-methoxy-2-methyl-3,4-dihydrotetracene-1,11-dione
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(=O)C3=CC4=C(C(=C23)O)C(=N)C5=C(C4=O)C=CC=C5O)(C)O)OC)OC)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@](C(=O)C3=CC4=C(C(=C23)O)C(=N)C5=C(C4=O)C=CC=C5O)(C)O)OC)OC)O)O
InChI InChI=1S/C27H29NO11/c1-9-18(30)21(33)23(36-3)26(38-9)39-22-16-12(24(34)27(2,35)25(22)37-4)8-11-15(20(16)32)17(28)14-10(19(11)31)6-5-7-13(14)29/h5-9,18,21-23,25-26,28-30,32-33,35H,1-4H3/t9-,18-,21+,22+,23+,25-,26-,27+/m0/s1
InChI Key FCNMLVQYLQQPOH-FBAKCHIYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H29NO11
Molecular Weight 543.50 g/mol
Exact Mass 543.17406074 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP -0.10
Atomic LogP (AlogP) 0.56
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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(2S,3S,4R)-4-((2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-2,5,7-trihydroxy-6-imino-3-methoxy-2-methyl-3,4-dihydrotetracene-1,11-dione
(2S,3S,4R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-6-imino-3-methoxy-2-methyl-3,4-dihydrotetracene-1,11-dione
RefChem:102946
CHEMBL1096258
CHEBI:200774

2D Structure

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2D Structure of 5-Iminoaranciamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5510 55.10%
Caco-2 - 0.8082 80.82%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Nucleus 0.4347 43.47%
OATP2B1 inhibitior - 0.8463 84.63%
OATP1B1 inhibitior + 0.8472 84.72%
OATP1B3 inhibitior + 0.9467 94.67%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7170 71.70%
P-glycoprotein inhibitior - 0.4636 46.36%
P-glycoprotein substrate + 0.5845 58.45%
CYP3A4 substrate + 0.6952 69.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8575 85.75%
CYP3A4 inhibition - 0.7084 70.84%
CYP2C9 inhibition - 0.9481 94.81%
CYP2C19 inhibition - 0.8724 87.24%
CYP2D6 inhibition - 0.8538 85.38%
CYP1A2 inhibition - 0.6651 66.51%
CYP2C8 inhibition + 0.6358 63.58%
CYP inhibitory promiscuity - 0.7934 79.34%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5681 56.81%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.8769 87.69%
Skin irritation - 0.8045 80.45%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis + 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6865 68.65%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8701 87.01%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6857 68.57%
Acute Oral Toxicity (c) III 0.5706 57.06%
Estrogen receptor binding + 0.7830 78.30%
Androgen receptor binding + 0.6057 60.57%
Thyroid receptor binding + 0.6301 63.01%
Glucocorticoid receptor binding + 0.6998 69.98%
Aromatase binding + 0.5755 57.55%
PPAR gamma + 0.7778 77.78%
Honey bee toxicity - 0.7546 75.46%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9141 91.41%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.92% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.34% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.10% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.76% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 95.57% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.97% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.49% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.98% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.49% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 91.20% 94.75%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 90.10% 96.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.75% 92.94%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.75% 99.15%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.17% 83.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.32% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.79% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.14% 91.19%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.87% 96.38%
CHEMBL226 P30542 Adenosine A1 receptor 84.82% 95.93%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.96% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.49% 97.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.35% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.51% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.75% 100.00%
CHEMBL301 P24941 Cyclin-dependent kinase 2 81.50% 91.23%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.02% 96.67%
CHEMBL2056 P21728 Dopamine D1 receptor 80.59% 91.00%
CHEMBL4208 P20618 Proteasome component C5 80.16% 90.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.08% 93.03%

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 135894423
LOTUS LTS0116415
wikiData Q77280013