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De-N-methylpamamycin-593A

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 74ed74bc-8076-48b0-a0b2-d247f9097b37
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1R,2S,5S,6R,7S,10R,11R,14S,16S)-2,6,11-trimethyl-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(methylamino)pentyl]oxolan-2-yl]ethyl]-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
SMILES (Canonical) CCCC1CC2CCC(O2)C(C(=O)OC(C(C3CCC(O3)C(C(=O)O1)C)C)C(C)C4CCC(O4)CC(CCC)NC)C
SMILES (Isomeric) CCC[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C(=O)O[C@H]([C@@H]([C@@H]3CC[C@@H](O3)[C@H](C(=O)O1)C)C)[C@H](C)[C@H]4CC[C@H](O4)C[C@@H](CCC)NC)C
InChI InChI=1S/C34H59NO7/c1-8-10-24(35-7)18-26-12-14-28(38-26)20(3)32-21(4)29-16-17-31(41-29)23(6)33(36)40-25(11-9-2)19-27-13-15-30(39-27)22(5)34(37)42-32/h20-32,35H,8-19H2,1-7H3/t20-,21-,22+,23-,24-,25+,26+,27+,28-,29+,30-,31-,32+/m1/s1
InChI Key ZPJHYHYMPZPIHF-JAXDINSTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H59NO7
Molecular Weight 593.80 g/mol
Exact Mass 593.42915322 g/mol
Topological Polar Surface Area (TPSA) 92.30 Ų
XlogP 6.80
Atomic LogP (AlogP) 5.98
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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(1R,2S,5S,6R,7S,10R,11R,14S,16S)-2,6,11-Trimethyl-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(methylamino)pentyl]oxolan-2-yl]ethyl]-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
(1R,2S,5S,6R,7S,10R,11R,14S,16S)-2,6,11-trimethyl-5-((1R)-1-((2R,5S)-5-((2R)-2-(methylamino)pentyl)oxolan-2-yl)ethyl)-14-propyl-4,13,19,20-tetraoxatricyclo(14.2.1.17,10)icosane-3,12-dione
RefChem:131065
De-N-methylpamamycin-593 A
De-N-methylpamamycin-593-A
orb3024065
CHEBI:226448
226722-69-6

2D Structure

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2D Structure of De-N-methylpamamycin-593A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9681 96.81%
Caco-2 - 0.7437 74.37%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Lysosomes 0.4280 42.80%
OATP2B1 inhibitior - 0.5785 57.85%
OATP1B1 inhibitior + 0.8772 87.72%
OATP1B3 inhibitior + 0.9149 91.49%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.7879 78.79%
P-glycoprotein inhibitior + 0.7471 74.71%
P-glycoprotein substrate + 0.7521 75.21%
CYP3A4 substrate + 0.6486 64.86%
CYP2C9 substrate - 0.7980 79.80%
CYP2D6 substrate - 0.7707 77.07%
CYP3A4 inhibition - 0.7871 78.71%
CYP2C9 inhibition - 0.8843 88.43%
CYP2C19 inhibition - 0.9100 91.00%
CYP2D6 inhibition - 0.9049 90.49%
CYP1A2 inhibition - 0.7495 74.95%
CYP2C8 inhibition - 0.6096 60.96%
CYP inhibitory promiscuity - 0.9578 95.78%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6458 64.58%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.8920 89.20%
Skin irritation - 0.7395 73.95%
Skin corrosion - 0.9001 90.01%
Ames mutagenesis - 0.6183 61.83%
Human Ether-a-go-go-Related Gene inhibition + 0.6487 64.87%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8998 89.98%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.7575 75.75%
Acute Oral Toxicity (c) III 0.5638 56.38%
Estrogen receptor binding + 0.7349 73.49%
Androgen receptor binding + 0.6129 61.29%
Thyroid receptor binding - 0.5960 59.60%
Glucocorticoid receptor binding + 0.6670 66.70%
Aromatase binding + 0.6470 64.70%
PPAR gamma + 0.5432 54.32%
Honey bee toxicity - 0.7969 79.69%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8097 80.97%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.41% 97.25%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.45% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.50% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 93.15% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 92.57% 90.17%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.46% 98.05%
CHEMBL2581 P07339 Cathepsin D 89.79% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.47% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.09% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 88.61% 97.79%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.50% 94.66%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 87.13% 95.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.49% 94.45%
CHEMBL255 P29275 Adenosine A2b receptor 85.33% 98.59%
CHEMBL230 P35354 Cyclooxygenase-2 84.23% 89.63%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.23% 96.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.38% 96.77%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.17% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.22% 89.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.16% 97.29%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.62% 98.33%
CHEMBL5255 O00206 Toll-like receptor 4 80.37% 92.50%

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 10674988
LOTUS LTS0167793
wikiData Q105380962