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Galtamycin

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 4fd06c22-78ff-4b4e-b10c-8f0b1ec4b80b
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name 1,6,10-trihydroxy-2-[5-hydroxy-4-[5-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-8-methyltetracene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H52O15/c1-17-12-25-24(28(45)13-17)14-26-37(42(25)50)41(49)23-7-6-22(40(48)36(23)43(26)51)30-15-31(38(46)20(4)52-30)57-34-11-9-29(19(3)54-34)56-35-16-32(39(47)21(5)55-35)58-33-10-8-27(44)18(2)53-33/h6-7,12-14,18-21,27,29-35,38-39,44-48,50H,8-11,15-16H2,1-5H3
InChI Key KQEPMSUORBBRDK-UHFFFAOYSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C43H52O15
Molecular Weight 808.90 g/mol
Exact Mass 808.33062095 g/mol
Topological Polar Surface Area (TPSA) 220.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 4.31
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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103735-89-3
1,6,10-trihydroxy-2-[5-hydroxy-4-[5-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-8-methyltetracene-5,12-dione
DTXSID40908571
1,5-Anhydro-2,6-dideoxy-3-O-(5-{[2,6-dideoxy-3-O-(5-hydroxy-6-methyloxan-2-yl)hexopyranosyl]oxy}-6-methyloxan-2-yl)-1-(1,6,10-trihydroxy-8-methyl-5,12-dioxo-5,12-dihydrotetracen-2-yl)hexitol

2D Structure

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2D Structure of Galtamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8986 89.86%
Caco-2 - 0.8712 87.12%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8156 81.56%
OATP2B1 inhibitior - 0.7241 72.41%
OATP1B1 inhibitior + 0.8690 86.90%
OATP1B3 inhibitior - 0.2468 24.68%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8358 83.58%
BSEP inhibitior + 0.8016 80.16%
P-glycoprotein inhibitior + 0.7315 73.15%
P-glycoprotein substrate + 0.6511 65.11%
CYP3A4 substrate + 0.7092 70.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8408 84.08%
CYP3A4 inhibition - 0.9548 95.48%
CYP2C9 inhibition - 0.8937 89.37%
CYP2C19 inhibition - 0.9149 91.49%
CYP2D6 inhibition - 0.9541 95.41%
CYP1A2 inhibition - 0.5687 56.87%
CYP2C8 inhibition + 0.6066 60.66%
CYP inhibitory promiscuity - 0.9518 95.18%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6548 65.48%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9080 90.80%
Skin irritation - 0.7690 76.90%
Skin corrosion - 0.9342 93.42%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4286 42.86%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.5925 59.25%
skin sensitisation - 0.9206 92.06%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7077 70.77%
Acute Oral Toxicity (c) I 0.3621 36.21%
Estrogen receptor binding + 0.8412 84.12%
Androgen receptor binding + 0.7293 72.93%
Thyroid receptor binding - 0.5054 50.54%
Glucocorticoid receptor binding + 0.7341 73.41%
Aromatase binding + 0.6827 68.27%
PPAR gamma + 0.7506 75.06%
Honey bee toxicity - 0.7835 78.35%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9706 97.06%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.84% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.58% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.37% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.37% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.98% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.47% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.25% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.04% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.90% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.85% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 93.47% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.10% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.03% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.78% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.24% 93.03%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.01% 99.15%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.75% 97.33%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 86.39% 82.67%
CHEMBL2056 P21728 Dopamine D1 receptor 85.40% 91.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.31% 83.10%
CHEMBL3401 O75469 Pregnane X receptor 84.23% 94.73%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.79% 96.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.85% 96.09%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.51% 96.67%
CHEMBL340 P08684 Cytochrome P450 3A4 81.45% 91.19%
CHEMBL4302 P08183 P-glycoprotein 1 81.35% 92.98%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.10% 92.94%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.03% 96.00%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 80.94% 90.71%
CHEMBL1871 P10275 Androgen Receptor 80.76% 96.43%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.25% 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 163726
LOTUS LTS0144251
wikiData Q82877992