PlantaeDB Logo
Login Sign-up

Bambermycins

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 705cae15-9bb6-41e3-a86b-5b501e224ee3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name (2S,3S,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-carbamoyloxy-3-hydroxy-6-[hydroxy-[(2R)-2-hydroxy-3-oxo-3-[(3E,7E,14E)-4,9,9,15,19-pentamethyl-12-methylideneicosa-3,7,14,18-tetraenoxy]propoxy]phosphoryl]oxy-3-methyloxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C70H109N4O35P/c1-31(2)16-14-18-33(4)20-21-34(5)24-26-69(9,10)25-13-12-17-32(3)19-15-27-97-62(92)40(80)29-99-110(95,96)109-67-57(58(108-68(71)93)70(11,94)59(107-67)61(90)91)106-64-45(73-37(8)77)48(83)55(42(102-64)30-98-65-52(87)49(84)46(81)41(28-75)101-65)104-63-44(72-36(7)76)47(82)54(35(6)100-63)103-66-53(88)50(85)51(86)56(105-66)60(89)74-43-38(78)22-23-39(43)79/h13,16,19-20,25,35,40-42,44-59,63-67,75,78,80-88,94H,5,12,14-15,17-18,21-24,26-30H2,1-4,6-11H3,(H2,71,93)(H,72,76)(H,73,77)(H,74,89)(H,90,91)(H,95,96)/b25-13+,32-19+,33-20+/t35-,40-,41-,42-,44-,45-,46-,47-,48-,49+,50+,51-,52-,53-,54-,55-,56+,57-,58-,59-,63+,64+,65-,66-,67-,70+/m1/s1
InChI Key FUIOWSNNCWZETH-NAMXWVJMSA-N
Popularity 175 references in papers

Physical and Chemical Properties

Top
Molecular Formula C70H109N4O35P
Molecular Weight 1597.60 g/mol
Exact Mass 1596.6609982 g/mol
Topological Polar Surface Area (TPSA) 602.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -1.60
H-Bond Acceptor 33
H-Bond Donor 18
Rotatable Bonds 37

Synonyms

Top
Flavofosfolipol
Gainpro
Menomycin
Bambermycine [INN-French]
Bambermycinum [INN-Latin]
Bambermicina [INN-Spanish]
Bambermycin [INN]
EINECS 234-246-7
UNII-PP922A42V2
PP922A42V2
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Bambermycins

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6806 68.06%
Caco-2 - 0.8573 85.73%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6217 62.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8005 80.05%
OATP1B3 inhibitior + 0.9315 93.15%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8776 87.76%
BSEP inhibitior + 0.9594 95.94%
P-glycoprotein inhibitior + 0.7421 74.21%
P-glycoprotein substrate + 0.8375 83.75%
CYP3A4 substrate + 0.7597 75.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8639 86.39%
CYP3A4 inhibition - 0.5635 56.35%
CYP2C9 inhibition - 0.7595 75.95%
CYP2C19 inhibition - 0.7166 71.66%
CYP2D6 inhibition - 0.8819 88.19%
CYP1A2 inhibition - 0.7619 76.19%
CYP2C8 inhibition + 0.8505 85.05%
CYP inhibitory promiscuity - 0.8611 86.11%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5100 51.00%
Eye corrosion - 0.9777 97.77%
Eye irritation - 0.8956 89.56%
Skin irritation - 0.7487 74.87%
Skin corrosion - 0.9118 91.18%
Ames mutagenesis - 0.5554 55.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7385 73.85%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5700 57.00%
skin sensitisation - 0.8206 82.06%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6282 62.82%
Acute Oral Toxicity (c) III 0.5840 58.40%
Estrogen receptor binding - 0.4774 47.74%
Androgen receptor binding + 0.7499 74.99%
Thyroid receptor binding + 0.7519 75.19%
Glucocorticoid receptor binding + 0.8122 81.22%
Aromatase binding + 0.7666 76.66%
PPAR gamma + 0.7822 78.22%
Honey bee toxicity - 0.5833 58.33%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9792 97.92%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.67% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.88% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 95.19% 91.19%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.82% 89.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.74% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.31% 96.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 94.27% 89.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 93.03% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.87% 99.17%
CHEMBL2581 P07339 Cathepsin D 92.86% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.43% 96.61%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.33% 85.14%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 92.03% 95.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.90% 96.47%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.70% 97.36%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.67% 96.90%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.13% 96.21%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.89% 97.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.86% 94.45%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 90.78% 87.67%
CHEMBL3401 O75469 Pregnane X receptor 90.16% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.04% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.54% 99.23%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 89.17% 92.29%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.07% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.02% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.16% 100.00%
CHEMBL233 P35372 Mu opioid receptor 84.44% 97.93%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.06% 96.00%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 83.73% 94.01%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.65% 82.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.43% 91.03%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.33% 85.00%
CHEMBL5255 O00206 Toll-like receptor 4 83.32% 92.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.07% 91.07%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.51% 94.00%
CHEMBL3891 P07384 Calpain 1 82.48% 93.04%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.39% 95.71%
CHEMBL5028 O14672 ADAM10 82.28% 97.50%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.89% 96.00%
CHEMBL4015 P41597 C-C chemokine receptor type 2 81.38% 98.57%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.26% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.82% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.77% 93.56%

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 6433554
LOTUS LTS0119364
wikiData Q105001737