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Saptomycin G

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 c0e3c11d-c30d-468c-ac55-7297f3063097
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name [(2S,3S,4S,6R)-6-[2-[(E)-but-2-en-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxonaphtho[2,3-h]chromen-10-yl]-4-(dimethylamino)-2,4-dimethyloxan-3-yl] acetate
SMILES (Canonical) CC=C(C)C1=CC(=O)C2=C(O1)C3=C(C=C2C)C(=O)C4=C(C3=O)C(=C(C=C4)C5CC(C(C(O5)C)OC(=O)C)(C)N(C)C)O
SMILES (Isomeric) C/C=C(\C)/C1=CC(=O)C2=C(O1)C3=C(C=C2C)C(=O)C4=C(C3=O)C(=C(C=C4)[C@H]5C[C@]([C@@H]([C@@H](O5)C)OC(=O)C)(C)N(C)C)O
InChI InChI=1S/C33H35NO8/c1-9-15(2)23-13-22(36)25-16(3)12-21-27(31(25)42-23)30(39)26-20(28(21)37)11-10-19(29(26)38)24-14-33(6,34(7)8)32(17(4)40-24)41-18(5)35/h9-13,17,24,32,38H,14H2,1-8H3/b15-9+/t17-,24+,32+,33-/m0/s1
InChI Key XGMBNEZILDKAFX-CSTISGCNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H35NO8
Molecular Weight 573.60 g/mol
Exact Mass 573.23626707 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.11
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Saptomycin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9231 92.31%
Caco-2 - 0.7808 78.08%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4724 47.24%
OATP2B1 inhibitior - 0.5707 57.07%
OATP1B1 inhibitior + 0.8106 81.06%
OATP1B3 inhibitior + 0.9127 91.27%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9620 96.20%
P-glycoprotein inhibitior + 0.8533 85.33%
P-glycoprotein substrate + 0.7748 77.48%
CYP3A4 substrate + 0.7136 71.36%
CYP2C9 substrate + 1.0000 100.00%
CYP2D6 substrate - 0.7989 79.89%
CYP3A4 inhibition - 0.5785 57.85%
CYP2C9 inhibition - 0.7733 77.33%
CYP2C19 inhibition - 0.7363 73.63%
CYP2D6 inhibition - 0.8129 81.29%
CYP1A2 inhibition - 0.6104 61.04%
CYP2C8 inhibition + 0.6224 62.24%
CYP inhibitory promiscuity - 0.6990 69.90%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4394 43.94%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9160 91.60%
Skin irritation - 0.7811 78.11%
Skin corrosion - 0.9268 92.68%
Ames mutagenesis + 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4010 40.10%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.5216 52.16%
skin sensitisation - 0.8635 86.35%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6810 68.10%
Acute Oral Toxicity (c) III 0.6360 63.60%
Estrogen receptor binding + 0.8030 80.30%
Androgen receptor binding + 0.7535 75.35%
Thyroid receptor binding + 0.5599 55.99%
Glucocorticoid receptor binding + 0.8295 82.95%
Aromatase binding + 0.6943 69.43%
PPAR gamma + 0.7084 70.84%
Honey bee toxicity - 0.7132 71.32%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9775 97.75%

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 99.49% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.33% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.62% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.64% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.52% 95.89%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 92.42% 95.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.28% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 90.83% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.92% 89.34%
CHEMBL3492 P49721 Proteasome Macropain subunit 89.71% 90.24%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 89.08% 94.42%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.95% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 87.82% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.82% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.56% 96.38%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.25% 85.11%
CHEMBL1951 P21397 Monoamine oxidase A 86.51% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.33% 86.33%
CHEMBL2535 P11166 Glucose transporter 86.13% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.10% 94.00%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 86.04% 96.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.48% 96.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.08% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.79% 93.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.95% 99.15%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.61% 97.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.73% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.56% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.82% 100.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.58% 96.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.45% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.88% 93.56%

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 10438046
LOTUS LTS0064591
wikiData Q105327666