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Pradimicinone II

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 a88c4954-9eed-4add-baf1-77fb8073f087
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name 2-[[(5S,6S)-1,5,6,7,9,14-hexahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
SMILES (Canonical) CC1=CC2=C(C3=C(C(C2O)O)C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC(=C5)OC)O)O)C(=C1C(=O)NC(C)C(=O)O)O
SMILES (Isomeric) CC1=CC2=C(C3=C([C@@H]([C@H]2O)O)C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC(=C5)OC)O)O)C(=C1C(=O)NC(C)C(=O)O)O
InChI InChI=1S/C28H23NO12/c1-7-4-10-15(22(33)13(7)27(38)29-8(2)28(39)40)16-17(26(37)21(10)32)25(36)19-18(24(16)35)20(31)11-5-9(41-3)6-12(30)14(11)23(19)34/h4-6,8,21,26,30,32-33,35-37H,1-3H3,(H,29,38)(H,39,40)/t8?,21-,26-/m0/s1
InChI Key SBIJXMUETDVEQB-CJERNAKNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H23NO12
Molecular Weight 565.50 g/mol
Exact Mass 565.12202517 g/mol
Topological Polar Surface Area (TPSA) 231.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.55
H-Bond Acceptor 11
H-Bond Donor 8
Rotatable Bonds 4

Synonyms

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C06780
2-[[(5S,6S)-1,5,6,7,9,14-hexahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
AC1L9AOR
CHEBI:8353
Q27108057

2D Structure

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2D Structure of Pradimicinone II

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8029 80.29%
Caco-2 - 0.8537 85.37%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6325 63.25%
OATP2B1 inhibitior + 0.5777 57.77%
OATP1B1 inhibitior + 0.8634 86.34%
OATP1B3 inhibitior + 0.9055 90.55%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.4837 48.37%
P-glycoprotein inhibitior - 0.4408 44.08%
P-glycoprotein substrate - 0.5380 53.80%
CYP3A4 substrate + 0.6226 62.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8539 85.39%
CYP3A4 inhibition - 0.8597 85.97%
CYP2C9 inhibition - 0.9364 93.64%
CYP2C19 inhibition - 0.9609 96.09%
CYP2D6 inhibition - 0.9349 93.49%
CYP1A2 inhibition - 0.7684 76.84%
CYP2C8 inhibition + 0.5168 51.68%
CYP inhibitory promiscuity - 0.9076 90.76%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9154 91.54%
Carcinogenicity (trinary) Non-required 0.6409 64.09%
Eye corrosion - 0.9952 99.52%
Eye irritation - 0.9008 90.08%
Skin irritation - 0.8808 88.08%
Skin corrosion - 0.9686 96.86%
Ames mutagenesis + 0.6580 65.80%
Human Ether-a-go-go-Related Gene inhibition - 0.5250 52.50%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5409 54.09%
skin sensitisation - 0.9448 94.48%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.7672 76.72%
Acute Oral Toxicity (c) III 0.6879 68.79%
Estrogen receptor binding + 0.6727 67.27%
Androgen receptor binding - 0.5655 56.55%
Thyroid receptor binding - 0.5113 51.13%
Glucocorticoid receptor binding + 0.6181 61.81%
Aromatase binding - 0.5721 57.21%
PPAR gamma + 0.6449 64.49%
Honey bee toxicity - 0.8163 81.63%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9159 91.59%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.71% 96.38%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 97.17% 99.15%
CHEMBL2581 P07339 Cathepsin D 96.80% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.59% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.47% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.17% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.17% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 90.94% 91.19%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.27% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.89% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.36% 93.56%
CHEMBL4040 P28482 MAP kinase ERK2 88.43% 83.82%
CHEMBL4208 P20618 Proteasome component C5 88.06% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.98% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.97% 91.07%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 86.37% 92.68%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.29% 96.21%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.81% 93.03%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.31% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.22% 99.17%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.13% 85.31%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.19% 93.40%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.27% 96.90%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 80.87% 91.79%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.08% 95.89%

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 441174
LOTUS LTS0022817
wikiData Q27108057