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2-[[5-[5-Amino-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid

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 2f87b8f6-8c24-481e-b3cd-65cf3442053a
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name 2-[[5-[5-amino-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H40N2O18/c1-10-4-16-23(30(49)20(10)36(53)40-8-19(43)44)22-14(7-15-24(31(22)50)27(46)13-5-12(54-3)6-17(41)21(13)26(15)45)28(47)34(16)57-38-33(52)35(25(39)11(2)56-38)58-37-32(51)29(48)18(42)9-55-37/h4-7,11,18,25,28-29,32-35,37-38,41-42,47-52H,8-9,39H2,1-3H3,(H,40,53)(H,43,44)
InChI Key HELMFNXPQUQJFY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H40N2O18
Molecular Weight 812.70 g/mol
Exact Mass 812.22761243 g/mol
Topological Polar Surface Area (TPSA) 335.00 Ų
XlogP -2.80
Atomic LogP (AlogP) -1.26
H-Bond Acceptor 18
H-Bond Donor 11
Rotatable Bonds 8

Synonyms

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Des-N-methyl-pradimicin D
2-[[5-[5-amino-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid

2D Structure

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2D Structure of 2-[[5-[5-Amino-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9200 92.00%
Caco-2 - 0.8811 88.11%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Nucleus 0.6935 69.35%
OATP2B1 inhibitior - 0.6998 69.98%
OATP1B1 inhibitior + 0.8503 85.03%
OATP1B3 inhibitior + 0.9487 94.87%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.7296 72.96%
P-glycoprotein inhibitior + 0.6816 68.16%
P-glycoprotein substrate + 0.7049 70.49%
CYP3A4 substrate + 0.7060 70.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8526 85.26%
CYP3A4 inhibition - 0.8704 87.04%
CYP2C9 inhibition - 0.8648 86.48%
CYP2C19 inhibition - 0.8872 88.72%
CYP2D6 inhibition - 0.9179 91.79%
CYP1A2 inhibition - 0.8770 87.70%
CYP2C8 inhibition + 0.7375 73.75%
CYP inhibitory promiscuity - 0.8911 89.11%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6375 63.75%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9130 91.30%
Skin irritation - 0.8218 82.18%
Skin corrosion - 0.9452 94.52%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6754 67.54%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5605 56.05%
skin sensitisation - 0.8985 89.85%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.9588 95.88%
Acute Oral Toxicity (c) III 0.7241 72.41%
Estrogen receptor binding + 0.8282 82.82%
Androgen receptor binding + 0.6121 61.21%
Thyroid receptor binding + 0.5426 54.26%
Glucocorticoid receptor binding + 0.6905 69.05%
Aromatase binding + 0.6317 63.17%
PPAR gamma + 0.7613 76.13%
Honey bee toxicity - 0.7511 75.11%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity - 0.7388 73.88%

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 99.58% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.72% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.60% 85.14%
CHEMBL4208 P20618 Proteasome component C5 97.02% 90.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 96.23% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.91% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.58% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.35% 89.00%
CHEMBL205 P00918 Carbonic anhydrase II 94.22% 98.44%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.78% 96.77%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.45% 99.15%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.88% 96.21%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.14% 91.07%
CHEMBL3401 O75469 Pregnane X receptor 90.18% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.29% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.63% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.46% 90.71%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 88.37% 87.67%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.25% 96.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 86.39% 94.42%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.11% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 85.63% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.53% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.88% 97.09%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 83.68% 92.68%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.35% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.16% 95.89%
CHEMBL4530 P00488 Coagulation factor XIII 81.51% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.26% 96.90%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.02% 86.33%

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 72460
LOTUS LTS0144250
wikiData Q105109553