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pradimicin FS

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 0f41328c-e97d-4cec-9258-41f81aa8fb11
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name (2R)-2-[[(5R,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H46N2O23S/c1-11-5-17-24(31(51)21(11)38(55)43-18(9-44)39(56)57)23-15(8-16-25(32(23)52)28(48)14-6-13(61-4)7-19(46)22(14)27(16)47)29(49)35(17)64-40-33(53)36(26(42-3)12(2)62-40)65-41-34(54)37(66-67(58,59)60)30(50)20(10-45)63-41/h5-8,12,18,20,26,29-30,33-37,40-42,44-46,49-54H,9-10H2,1-4H3,(H,43,55)(H,56,57)(H,58,59,60)/t12-,18-,20-,26+,29-,30-,33-,34-,35-,36+,37+,40+,41+/m1/s1
InChI Key NXBPDHXFSCZHOH-QWTDOIRKSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C41H46N2O23S
Molecular Weight 966.90 g/mol
Exact Mass 966.22120689 g/mol
Topological Polar Surface Area (TPSA) 413.00 Ų
XlogP -3.40
Atomic LogP (AlogP) -2.45
H-Bond Acceptor 22
H-Bond Donor 13
Rotatable Bonds 13

Synonyms

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RefChem:929919
D-Serine, N-((5-((4,6-dideoxy-4-(methylamino)-3-O-(3-O-sulfo-beta-D-glucopyranosyl)-beta-D-galactopyranosyl)oxy)-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)-, (5S-trans)-
146446-03-9
N-((5-O-(4',6'-dideoxy-4'-(methylamino)-3'-O-(3''-O-sulfo-beta-D-glucopyranosyl)-beta-D-galactopyranosyl)-5,6,8,13-tetrahydro-1,5,6,9,14-pentahydroxy-1-methoxy-3-methyl-8,13-dioxobenzo(a)naphthacene-2-yl)carbonyl)-D-serine
CHEBI:221156
(2R)-2-[[(5R,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulooxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid

2D Structure

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2D Structure of pradimicin FS

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6574 65.74%
Caco-2 - 0.8674 86.74%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Nucleus 0.4679 46.79%
OATP2B1 inhibitior - 0.7123 71.23%
OATP1B1 inhibitior + 0.8091 80.91%
OATP1B3 inhibitior + 0.9347 93.47%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7848 78.48%
P-glycoprotein inhibitior + 0.7318 73.18%
P-glycoprotein substrate + 0.6904 69.04%
CYP3A4 substrate + 0.7214 72.14%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8472 84.72%
CYP3A4 inhibition - 0.5552 55.52%
CYP2C9 inhibition - 0.7288 72.88%
CYP2C19 inhibition - 0.7590 75.90%
CYP2D6 inhibition - 0.8891 88.91%
CYP1A2 inhibition - 0.7468 74.68%
CYP2C8 inhibition + 0.7478 74.78%
CYP inhibitory promiscuity - 0.8115 81.15%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.5100 51.00%
Carcinogenicity (trinary) Non-required 0.6297 62.97%
Eye corrosion - 0.9771 97.71%
Eye irritation - 0.9033 90.33%
Skin irritation - 0.7846 78.46%
Skin corrosion - 0.9168 91.68%
Ames mutagenesis + 0.5046 50.46%
Human Ether-a-go-go-Related Gene inhibition + 0.6566 65.66%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.5446 54.46%
skin sensitisation - 0.8555 85.55%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.8371 83.71%
Acute Oral Toxicity (c) III 0.5905 59.05%
Estrogen receptor binding + 0.8288 82.88%
Androgen receptor binding + 0.6845 68.45%
Thyroid receptor binding + 0.5596 55.96%
Glucocorticoid receptor binding + 0.6453 64.53%
Aromatase binding + 0.5926 59.26%
PPAR gamma + 0.7920 79.20%
Honey bee toxicity - 0.6845 68.45%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5452 54.52%
Fish aquatic toxicity + 0.7479 74.79%

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 98.48% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.15% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 96.75% 96.21%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.23% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.14% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.84% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 94.03% 95.93%
CHEMBL340 P08684 Cytochrome P450 3A4 94.00% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.29% 96.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.86% 91.07%
CHEMBL3401 O75469 Pregnane X receptor 92.84% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.64% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.51% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.02% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.91% 94.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 84.02% 92.68%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.58% 86.92%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.18% 96.90%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.17% 86.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.42% 95.83%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.11% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 81.57% 92.50%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.28% 81.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.99% 95.89%
CHEMBL4208 P20618 Proteasome component C5 80.44% 90.00%

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 139588898
LOTUS LTS0236180
wikiData Q105186924