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Pamamycin-621B

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 9282519d-67c3-4ba4-ad0b-583dbae250de
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1R,2R,5S,6R,7S,10R,11S,14R,16S)-14-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2-ethyl-6,11-dimethyl-5-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
SMILES (Canonical) CCCC1C(C2CCC(O2)C(C(=O)OC(CC3CCC(O3)C(C(=O)O1)CC)C(C)C4CCC(O4)CC(CCC)N(C)C)C)C
SMILES (Isomeric) CCC[C@H]1[C@@H]([C@@H]2CC[C@@H](O2)[C@@H](C(=O)O[C@H](C[C@@H]3CC[C@@H](O3)[C@H](C(=O)O1)CC)[C@H](C)[C@H]4CC[C@H](O4)C[C@@H](CCC)N(C)C)C)C
InChI InChI=1S/C36H63NO7/c1-9-12-25(37(7)8)20-26-14-16-30(40-26)23(5)34-21-27-15-17-33(41-27)28(11-3)36(39)43-29(13-10-2)22(4)31-18-19-32(42-31)24(6)35(38)44-34/h22-34H,9-21H2,1-8H3/t22-,23+,24-,25+,26-,27-,28+,29-,30+,31-,32+,33+,34+/m0/s1
InChI Key MWWWOGLKNLXVDE-SAONEBKISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H63NO7
Molecular Weight 621.90 g/mol
Exact Mass 621.46045335 g/mol
Topological Polar Surface Area (TPSA) 83.50 Ų
XlogP 7.60
Atomic LogP (AlogP) 6.71
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 10

Synonyms

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(1R,2R,5S,6R,7S,10R,11S,14R,16S)-14-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2-ethyl-6,11-dimethyl-5-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
(1R,2R,5S,6R,7S,10R,11S,14R,16S)-14-((1R)-1-((2R,5S)-5-((2R)-2-(dimethylamino)pentyl)oxolan-2-yl)ethyl)-2-ethyl-6,11-dimethyl-5-propyl-4,13,19,20-tetraoxatricyclo(14.2.1.17,10)icosane-3,12-dione
RefChem:169809
CHEBI:200544

2D Structure

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2D Structure of Pamamycin-621B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9278 92.78%
Caco-2 - 0.7544 75.44%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Lysosomes 0.4514 45.14%
OATP2B1 inhibitior - 0.8610 86.10%
OATP1B1 inhibitior + 0.8686 86.86%
OATP1B3 inhibitior + 0.9285 92.85%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.8431 84.31%
P-glycoprotein inhibitior + 0.7459 74.59%
P-glycoprotein substrate + 0.7303 73.03%
CYP3A4 substrate + 0.6763 67.63%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.7236 72.36%
CYP3A4 inhibition - 0.7163 71.63%
CYP2C9 inhibition - 0.9133 91.33%
CYP2C19 inhibition - 0.8793 87.93%
CYP2D6 inhibition - 0.8946 89.46%
CYP1A2 inhibition - 0.7108 71.08%
CYP2C8 inhibition - 0.5681 56.81%
CYP inhibitory promiscuity - 0.9919 99.19%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6165 61.65%
Eye corrosion - 0.9759 97.59%
Eye irritation - 0.8898 88.98%
Skin irritation - 0.7725 77.25%
Skin corrosion - 0.8732 87.32%
Ames mutagenesis - 0.5353 53.53%
Human Ether-a-go-go-Related Gene inhibition - 0.4938 49.38%
Micronuclear - 0.6900 69.00%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation - 0.8746 87.46%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity - 0.5444 54.44%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.7766 77.66%
Acute Oral Toxicity (c) III 0.7006 70.06%
Estrogen receptor binding + 0.7319 73.19%
Androgen receptor binding + 0.5853 58.53%
Thyroid receptor binding - 0.6406 64.06%
Glucocorticoid receptor binding + 0.6352 63.52%
Aromatase binding + 0.5788 57.88%
PPAR gamma + 0.5446 54.46%
Honey bee toxicity - 0.6989 69.89%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8026 80.26%

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 97.98% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.84% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.69% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.09% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 91.25% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.94% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.80% 96.38%
CHEMBL255 P29275 Adenosine A2b receptor 88.57% 98.59%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 86.49% 95.72%
CHEMBL226 P30542 Adenosine A1 receptor 85.97% 95.93%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 85.40% 95.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.19% 90.71%
CHEMBL274 P51681 C-C chemokine receptor type 5 83.72% 98.77%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.90% 85.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.43% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.81% 91.11%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.16% 92.78%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.01% 90.08%
CHEMBL202 P00374 Dihydrofolate reductase 80.61% 89.92%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.17% 98.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.06% 100.00%

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 10651539
LOTUS LTS0111275
wikiData Q77279102