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Aldgamycin K

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 4f122ce4-5f03-41ae-8af1-03e19b331c11
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1S,2R,3R,6E,8S,9S,10S,12R,16S)-9-[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,13-dione
SMILES (Canonical) CC1CC(C(=O)CCC2C(O2)C(C(OC(=O)C=CC(C1OC3C(C(CC(O3)C)(C(C)O)O)O)C)C)COC4C(C(C(C(O4)C)O)OC)OC)C
SMILES (Isomeric) C[C@H]1C[C@H](C(=O)CC[C@H]2[C@@H](O2)[C@@H]([C@H](OC(=O)/C=C/[C@@H]([C@H]1O[C@H]3[C@@H]([C@](C[C@H](O3)C)([C@H](C)O)O)O)C)C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC)C
InChI InChI=1S/C36H60O14/c1-17-10-13-27(39)47-21(5)24(16-45-34-32(44-9)31(43-8)28(40)22(6)48-34)30-26(49-30)12-11-25(38)18(2)14-19(3)29(17)50-35-33(41)36(42,23(7)37)15-20(4)46-35/h10,13,17-24,26,28-35,37,40-42H,11-12,14-16H2,1-9H3/b13-10+/t17-,18+,19-,20+,21+,22+,23-,24+,26-,28+,29+,30-,31+,32+,33-,34+,35-,36-/m0/s1
InChI Key AGGZTILVIJJOCM-CPTWIBRHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H60O14
Molecular Weight 716.90 g/mol
Exact Mass 716.39830658 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.66
H-Bond Acceptor 14
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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(1S,2R,3R,6E,8S,9S,10S,12R,16S)-9-[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,13-dione
(1S,2R,3R,6E,8S,9S,10S,12R,16S)-9-((2S,3R,4S,6R)-3,4-dihydroxy-4-((1S)-1-hydroxyethyl)-6-methyloxan-2-yl)oxy-2-(((2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl)-3,8,10,12-tetramethyl-4,17-dioxabicyclo(14.1.0)heptadec-6-ene-5,13-dione
RefChem:110635
CHEMBL4082694
CHEBI:205892

2D Structure

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2D Structure of Aldgamycin K

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6106 61.06%
Caco-2 - 0.8614 86.14%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7702 77.02%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8469 84.69%
OATP1B3 inhibitior + 0.8761 87.61%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8035 80.35%
P-glycoprotein inhibitior + 0.7269 72.69%
P-glycoprotein substrate + 0.7060 70.60%
CYP3A4 substrate + 0.7006 70.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9001 90.01%
CYP3A4 inhibition - 0.8475 84.75%
CYP2C9 inhibition - 0.9010 90.10%
CYP2C19 inhibition - 0.9240 92.40%
CYP2D6 inhibition - 0.9527 95.27%
CYP1A2 inhibition - 0.9209 92.09%
CYP2C8 inhibition + 0.5670 56.70%
CYP inhibitory promiscuity - 0.9889 98.89%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7025 70.25%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9224 92.24%
Skin irritation - 0.6881 68.81%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.7070 70.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6523 65.23%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8855 88.55%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9307 93.07%
Acute Oral Toxicity (c) III 0.3975 39.75%
Estrogen receptor binding + 0.6817 68.17%
Androgen receptor binding + 0.6067 60.67%
Thyroid receptor binding - 0.5666 56.66%
Glucocorticoid receptor binding + 0.6592 65.92%
Aromatase binding + 0.5708 57.08%
PPAR gamma + 0.6569 65.69%
Honey bee toxicity - 0.6571 65.71%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9106 91.06%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.20% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.85% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.59% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.15% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.35% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.65% 85.14%
CHEMBL2581 P07339 Cathepsin D 92.56% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.96% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 89.21% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.28% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.98% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.16% 95.89%
CHEMBL1871 P10275 Androgen Receptor 84.16% 96.43%
CHEMBL4208 P20618 Proteasome component C5 83.52% 90.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.31% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.43% 93.04%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.21% 85.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.01% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.92% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.79% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.70% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.55% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 80.44% 94.73%

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 137648857
LOTUS LTS0233272
wikiData Q104911764