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Saptomycin E

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 2ebc0483-6cda-4077-82f0-c46f1218997e
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name [4-(dimethylamino)-6-[2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-5-methyl-4,7,12-trioxonaphtho[2,3-h]chromen-10-yl]-2,4-dimethyloxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H35NO9/c1-14-11-20-26(30-24(14)21(36)12-23(42-30)33(6)16(3)43-33)29(39)25-19(27(20)37)10-9-18(28(25)38)22-13-32(5,34(7)8)31(15(2)40-22)41-17(4)35/h9-12,15-16,22,31,38H,13H2,1-8H3
InChI Key DLWNUUQBCVPEHS-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C33H35NO9
Molecular Weight 589.60 g/mol
Exact Mass 589.23118169 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.32
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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137714-92-2
4-(dimethylamino)-6-(2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-5-methyl-4,7,12-trioxo-7,12-dihydro-4H-naphtho[2,3-h]chromen-10-yl)-2,4-dimethyltetrahydro-2H-pyran-3-yl acetate
[4-(dimethylamino)-6-[2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-5-methyl-4,7,12-trioxonaphtho[2,3-h]chromen-10-yl]-2,4-dimethyloxan-3-yl] acetate
DTXSID70929875
4H-Anthra(1,2-b)pyran-4,7,12-trione, 10-(4-O-acetyl-2,3,6-trideoxy-3-(dimethylamino)-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-2-(2,3-dimethyloxiranyl)-11-hydroxy-5-methyl-, trans-

2D Structure

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2D Structure of Saptomycin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8171 81.71%
Caco-2 - 0.7750 77.50%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.4526 45.26%
OATP2B1 inhibitior - 0.7081 70.81%
OATP1B1 inhibitior + 0.8375 83.75%
OATP1B3 inhibitior + 0.8924 89.24%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9413 94.13%
P-glycoprotein inhibitior + 0.8261 82.61%
P-glycoprotein substrate + 0.7681 76.81%
CYP3A4 substrate + 0.7270 72.70%
CYP2C9 substrate + 0.8131 81.31%
CYP2D6 substrate - 0.7943 79.43%
CYP3A4 inhibition + 0.6930 69.30%
CYP2C9 inhibition - 0.8124 81.24%
CYP2C19 inhibition - 0.8016 80.16%
CYP2D6 inhibition - 0.8060 80.60%
CYP1A2 inhibition - 0.5744 57.44%
CYP2C8 inhibition + 0.6200 62.00%
CYP inhibitory promiscuity - 0.8283 82.83%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4933 49.33%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9082 90.82%
Skin irritation - 0.7952 79.52%
Skin corrosion - 0.9283 92.83%
Ames mutagenesis + 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4798 47.98%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8791 87.91%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.4710 47.10%
Acute Oral Toxicity (c) III 0.5683 56.83%
Estrogen receptor binding + 0.7723 77.23%
Androgen receptor binding + 0.7681 76.81%
Thyroid receptor binding + 0.5854 58.54%
Glucocorticoid receptor binding + 0.8139 81.39%
Aromatase binding + 0.6544 65.44%
PPAR gamma + 0.7528 75.28%
Honey bee toxicity - 0.7345 73.45%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9310 93.10%

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 99.61% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.08% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.69% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.80% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.12% 96.21%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 92.63% 95.64%
CHEMBL340 P08684 Cytochrome P450 3A4 92.43% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 91.74% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.20% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.35% 86.33%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 89.18% 94.42%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.84% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.40% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.23% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.50% 93.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.49% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.11% 97.14%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.00% 96.67%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.27% 85.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.74% 97.09%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.54% 96.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.08% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.77% 99.15%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.55% 97.33%

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 3035678
LOTUS LTS0263878
wikiData Q77381588