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Aldgamycin N

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 feb25b54-e323-4b88-a67a-294ab895fbfb
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (3E,5S,6S,7S,9S,13E,15R,16R)-6-[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy-9-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,13-diene-2,10-dione
SMILES (Canonical) CC1CC(C(=O)CCC=CC(C(OC(=O)C=CC(C1OC2C(C(CC(O2)C)(C(C)O)O)O)C)C)COC3C(C(C(C(O3)C)O)OC)OC)(C)O
SMILES (Isomeric) C[C@H]1C[C@](C(=O)CC/C=C/[C@@H]([C@H](OC(=O)/C=C/[C@@H]([C@H]1O[C@H]2[C@@H]([C@](C[C@H](O2)C)([C@H](C)O)O)O)C)C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)OC)OC)(C)O
InChI InChI=1S/C36H60O14/c1-19-14-15-27(39)48-22(4)25(18-46-33-31(45-9)30(44-8)28(40)23(5)49-33)12-10-11-13-26(38)35(7,42)16-20(2)29(19)50-34-32(41)36(43,24(6)37)17-21(3)47-34/h10,12,14-15,19-25,28-34,37,40-43H,11,13,16-18H2,1-9H3/b12-10+,15-14+/t19-,20-,21+,22+,23+,24-,25+,28+,29+,30+,31+,32-,33+,34-,35-,36-/m0/s1
InChI Key FNLXFVTZYOFBPJ-IQATYTEISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H60O14
Molecular Weight 716.90 g/mol
Exact Mass 716.39830658 g/mol
Topological Polar Surface Area (TPSA) 200.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.57
H-Bond Acceptor 14
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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(3E,5S,6S,7S,9S,13E,15R,16R)-6-[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy-9-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,13-diene-2,10-dione
(3E,5S,6S,7S,9S,13E,15R,16R)-6-((2S,3R,4S,6R)-3,4-dihydroxy-4-((1S)-1-hydroxyethyl)-6-methyloxan-2-yl)oxy-9-hydroxy-15-(((2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl)-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,13-diene-2,10-dione
RefChem:110638
CHEMBL4080201
CHEBI:205912

2D Structure

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2D Structure of Aldgamycin N

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6137 61.37%
Caco-2 - 0.8681 86.81%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8417 84.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8584 85.84%
OATP1B3 inhibitior + 0.8279 82.79%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.6889 68.89%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.6890 68.90%
CYP3A4 substrate + 0.6860 68.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9057 90.57%
CYP3A4 inhibition - 0.8748 87.48%
CYP2C9 inhibition - 0.9088 90.88%
CYP2C19 inhibition - 0.9281 92.81%
CYP2D6 inhibition - 0.9580 95.80%
CYP1A2 inhibition - 0.9406 94.06%
CYP2C8 inhibition + 0.5386 53.86%
CYP inhibitory promiscuity - 0.9828 98.28%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7190 71.90%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9225 92.25%
Skin irritation - 0.6805 68.05%
Skin corrosion - 0.9556 95.56%
Ames mutagenesis - 0.6154 61.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3656 36.56%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5324 53.24%
skin sensitisation - 0.9167 91.67%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.9225 92.25%
Acute Oral Toxicity (c) III 0.4161 41.61%
Estrogen receptor binding + 0.6685 66.85%
Androgen receptor binding + 0.5778 57.78%
Thyroid receptor binding - 0.5266 52.66%
Glucocorticoid receptor binding + 0.6896 68.96%
Aromatase binding + 0.5853 58.53%
PPAR gamma + 0.6754 67.54%
Honey bee toxicity - 0.7010 70.10%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9165 91.65%

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 99.57% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.73% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.75% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.54% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.93% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.31% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.89% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.39% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 86.88% 94.73%
CHEMBL4208 P20618 Proteasome component C5 86.56% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.67% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.44% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.66% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.65% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.47% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.18% 100.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.70% 85.00%

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 137645693
LOTUS LTS0228133
wikiData Q104998363