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Paulomycin D

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 04fdef06-8f16-4944-b0fc-9d193b62c830
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name (3S)-3-[(2R,3R,4S,5R,6R)-4-[(2R,4S,5S,6S)-5-[(1S)-1-acetyloxyethyl]-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-3-hydroxy-5-[(E)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H40N2O17S/c1-7-16(33-11-51)29(41)50-24-18(10-45-14(4)34)48-27(30(42)9-17(36)22(32)21(26(30)38)28(39)40)23(37)25(24)49-20-8-19(44-6)31(43,13(3)47-20)12(2)46-15(5)35/h7,12-13,18-20,23-25,27,32,37-38,42-43H,8-10H2,1-6H3,(H,39,40)/b16-7+,32-22?/t12-,13-,18+,19-,20-,23+,24+,25-,27+,30+,31+/m0/s1
InChI Key VYCJZTYLSDXQFX-POLHNZIWSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C31H40N2O17S
Molecular Weight 744.70 g/mol
Exact Mass 744.20476899 g/mol
Topological Polar Surface Area (TPSA) 319.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -0.57
H-Bond Acceptor 19
H-Bond Donor 6
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Paulomycin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8551 85.51%
Caco-2 - 0.8694 86.94%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5201 52.01%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.8245 82.45%
OATP1B3 inhibitior + 0.9392 93.92%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8329 83.29%
P-glycoprotein inhibitior + 0.7335 73.35%
P-glycoprotein substrate + 0.8360 83.60%
CYP3A4 substrate + 0.7235 72.35%
CYP2C9 substrate - 0.8065 80.65%
CYP2D6 substrate - 0.8827 88.27%
CYP3A4 inhibition - 0.8973 89.73%
CYP2C9 inhibition - 0.7692 76.92%
CYP2C19 inhibition - 0.7538 75.38%
CYP2D6 inhibition - 0.8821 88.21%
CYP1A2 inhibition - 0.7853 78.53%
CYP2C8 inhibition + 0.6879 68.79%
CYP inhibitory promiscuity - 0.7083 70.83%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5767 57.67%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.9130 91.30%
Skin irritation - 0.7613 76.13%
Skin corrosion - 0.9210 92.10%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3692 36.92%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5667 56.67%
skin sensitisation - 0.7938 79.38%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.5833 58.33%
Acute Oral Toxicity (c) III 0.6062 60.62%
Estrogen receptor binding + 0.8486 84.86%
Androgen receptor binding + 0.6316 63.16%
Thyroid receptor binding + 0.5158 51.58%
Glucocorticoid receptor binding + 0.7439 74.39%
Aromatase binding + 0.7418 74.18%
PPAR gamma + 0.7437 74.37%
Honey bee toxicity - 0.6585 65.85%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.7575 75.75%

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 99.53% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.19% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.57% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.62% 96.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.33% 89.34%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.01% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.64% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.17% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.13% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.81% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.57% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 87.43% 91.19%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.33% 97.21%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.46% 89.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.59% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.55% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.25% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.90% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.82% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.14% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.02% 95.56%
CHEMBL5028 O14672 ADAM10 82.24% 97.50%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.75% 83.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.04% 94.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.98% 99.17%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.75% 82.38%
CHEMBL2535 P11166 Glucose transporter 80.22% 98.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.14% 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 139588983
LOTUS LTS0041342
wikiData Q105298884