PlantaeDB Logo
Login Sign-up

Kujimycin A

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

Top
Internal ID ef99657e-ffe3-4efe-b886-83a8ee1e1624
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(2R,3R,4S,5S,7R,9S,10S,11R,12R,13S)-7-hydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-12-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2R,3S,4R,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H70O15/c1-18-16-39(11,47)35(44)23(6)33(52-27(10)42)22(5)32(20(3)25(8)41)54-37(46)24(7)34(53-29-17-40(12,49-14)36(45)26(9)51-29)21(4)31(18)55-38-30(43)28(48-13)15-19(2)50-38/h18-26,28-34,36,38,41,43,45,47H,15-17H2,1-14H3/t18-,19+,20-,21+,22+,23-,24-,25+,26-,28+,29+,30-,31-,32+,33-,34+,36-,38+,39+,40+/m0/s1
InChI Key XITHDKRNUSLORY-QLNTUOTNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H70O15
Molecular Weight 791.00 g/mol
Exact Mass 790.47147152 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 2.93
H-Bond Acceptor 15
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

Top
Deacetyllankamycin
RefChem:924271
(7-hydroxy-2-(3-hydroxybutan-2-yl)-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl) acetate
CHEBI:224224
[(2R,3R,4S,5S,7R,9S,10S,11R,12R,13S)-7-hydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-12-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2R,3S,4R,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate

2D Structure

Top
2D Structure of Kujimycin A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9269 92.69%
Caco-2 - 0.8769 87.69%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6273 62.73%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8150 81.50%
OATP1B3 inhibitior + 0.9035 90.35%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.8226 82.26%
P-glycoprotein inhibitior + 0.7398 73.98%
P-glycoprotein substrate + 0.7646 76.46%
CYP3A4 substrate + 0.7232 72.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9088 90.88%
CYP3A4 inhibition - 0.9227 92.27%
CYP2C9 inhibition - 0.9712 97.12%
CYP2C19 inhibition - 0.9760 97.60%
CYP2D6 inhibition - 0.9585 95.85%
CYP1A2 inhibition - 0.9036 90.36%
CYP2C8 inhibition - 0.7520 75.20%
CYP inhibitory promiscuity - 0.9859 98.59%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5869 58.69%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9081 90.81%
Skin irritation - 0.7236 72.36%
Skin corrosion - 0.9093 90.93%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6272 62.72%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8789 87.89%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.6559 65.59%
Acute Oral Toxicity (c) III 0.6305 63.05%
Estrogen receptor binding - 0.5223 52.23%
Androgen receptor binding + 0.5360 53.60%
Thyroid receptor binding - 0.6821 68.21%
Glucocorticoid receptor binding + 0.7269 72.69%
Aromatase binding + 0.6157 61.57%
PPAR gamma + 0.6758 67.58%
Honey bee toxicity - 0.5372 53.72%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity - 0.3817 38.17%

Targets

Top

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.28% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.48% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.75% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.57% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.04% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.15% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.11% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.46% 96.77%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.09% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.46% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 87.39% 91.19%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 85.73% 92.78%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.40% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 85.40% 83.82%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 85.01% 92.29%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.39% 97.25%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.37% 94.80%
CHEMBL5255 O00206 Toll-like receptor 4 81.85% 92.50%
CHEMBL4208 P20618 Proteasome component C5 81.80% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.42% 95.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.28% 89.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.41% 91.07%

Plants that contains it

Top
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

Top
PubChem 139589215
LOTUS LTS0036910
wikiData Q105328740