PlantaeDB Logo
Login Sign-up

Concanamycin F

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 9e127064-0410-493b-8c07-d8d33cc19316
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (3E,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-18-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-hydroxypentan-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H64O10/c1-12-15-31-26(7)30(40)21-39(45,49-31)28(9)36(43)27(8)37-32(46-10)17-14-16-22(3)18-24(5)34(41)29(13-2)35(42)25(6)19-23(4)20-33(47-11)38(44)48-37/h12,14-17,19-20,24-32,34-37,40-43,45H,13,18,21H2,1-11H3/b15-12+,17-14+,22-16+,23-19+,33-20+/t24-,25-,26+,27+,28+,29+,30-,31-,32+,34+,35-,36-,37-,39-/m1/s1
InChI Key YNZXLMPHTZVKJN-STTJUCNZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C39H64O10
Molecular Weight 692.90 g/mol
Exact Mass 692.44994823 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.00
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

Top
144539-92-4
Concanolide A
(3E,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-18-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-hydroxypentan-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
Concanamycin A, 23-O-de(4-O-(aminocarbonyl)-2,6-dideoxy-beta-D-arabino-hexopyranosyl)-
DTXSID00869013
Q57499711

2D Structure

Top
2D Structure of Concanamycin F

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7580 75.80%
Caco-2 - 0.8484 84.84%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6067 60.67%
OATP2B1 inhibitior - 0.8516 85.16%
OATP1B1 inhibitior + 0.8237 82.37%
OATP1B3 inhibitior + 0.8931 89.31%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9283 92.83%
P-glycoprotein inhibitior + 0.7616 76.16%
P-glycoprotein substrate + 0.7744 77.44%
CYP3A4 substrate + 0.7083 70.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8697 86.97%
CYP3A4 inhibition - 0.8584 85.84%
CYP2C9 inhibition - 0.8855 88.55%
CYP2C19 inhibition - 0.7338 73.38%
CYP2D6 inhibition - 0.9202 92.02%
CYP1A2 inhibition - 0.9388 93.88%
CYP2C8 inhibition + 0.7416 74.16%
CYP inhibitory promiscuity - 0.9016 90.16%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6753 67.53%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9168 91.68%
Skin irritation - 0.6625 66.25%
Skin corrosion - 0.9421 94.21%
Ames mutagenesis + 0.5230 52.30%
Human Ether-a-go-go-Related Gene inhibition + 0.7152 71.52%
Micronuclear - 0.6941 69.41%
Hepatotoxicity - 0.5132 51.32%
skin sensitisation - 0.8075 80.75%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8189 81.89%
Acute Oral Toxicity (c) III 0.4740 47.40%
Estrogen receptor binding + 0.7557 75.57%
Androgen receptor binding + 0.5697 56.97%
Thyroid receptor binding + 0.5383 53.83%
Glucocorticoid receptor binding + 0.7356 73.56%
Aromatase binding + 0.5695 56.95%
PPAR gamma + 0.6889 68.89%
Honey bee toxicity - 0.6329 63.29%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8321 83.21%

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 99.66% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.40% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.39% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.94% 96.09%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 94.88% 83.57%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.09% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.46% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.22% 93.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.52% 96.61%
CHEMBL1902 P62942 FK506-binding protein 1A 89.24% 97.05%
CHEMBL2535 P11166 Glucose transporter 88.16% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.46% 95.89%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.07% 94.80%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.88% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.75% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.71% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.62% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.02% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.94% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.69% 96.77%
CHEMBL226 P30542 Adenosine A1 receptor 85.42% 95.93%
CHEMBL3401 O75469 Pregnane X receptor 85.08% 94.73%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.18% 97.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.06% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.59% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.58% 93.00%

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 6450148
LOTUS LTS0044364
wikiData Q57499711