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Bafilomycin C1-amide

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 6b927dbf-bcf3-45ce-98b0-be3a5235c24c
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-amino-4-oxobut-2-enoate
SMILES (Canonical) CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)C=CC(=O)N)O)O)OC)C
SMILES (Isomeric) C[C@H]1C/C(=C\C=C/[C@@H]([C@H](OC(=O)/C(=C\C(=C/[C@H]([C@H]1O)C)\C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)OC(=O)/C=C/C(=O)N)O)O)OC)/C
InChI InChI=1S/C39H61NO11/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H2,40,41)/b14-12-,16-15+,22-13-,23-18-,30-19+/t24-,25+,26-,27-,28-,29-,31+,34-,35+,36+,37+,39+/m0/s1
InChI Key FVEPTFOBWXDHAK-MRMZCBELSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H61NO11
Molecular Weight 719.90 g/mol
Exact Mass 719.42446176 g/mol
Topological Polar Surface Area (TPSA) 184.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 4.29
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Bafilomycin C1-amide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5913 59.13%
Caco-2 - 0.8444 84.44%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.3839 38.39%
OATP2B1 inhibitior - 0.7090 70.90%
OATP1B1 inhibitior + 0.8546 85.46%
OATP1B3 inhibitior + 0.9400 94.00%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8093 80.93%
P-glycoprotein inhibitior + 0.7905 79.05%
P-glycoprotein substrate + 0.7756 77.56%
CYP3A4 substrate + 0.7234 72.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8807 88.07%
CYP3A4 inhibition - 0.8849 88.49%
CYP2C9 inhibition - 0.8513 85.13%
CYP2C19 inhibition - 0.8659 86.59%
CYP2D6 inhibition - 0.9242 92.42%
CYP1A2 inhibition - 0.9061 90.61%
CYP2C8 inhibition + 0.7224 72.24%
CYP inhibitory promiscuity - 0.9572 95.72%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9128 91.28%
Carcinogenicity (trinary) Non-required 0.5550 55.50%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9163 91.63%
Skin irritation - 0.7567 75.67%
Skin corrosion - 0.9324 93.24%
Ames mutagenesis - 0.5070 50.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6875 68.75%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8521 85.21%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8393 83.93%
Acute Oral Toxicity (c) III 0.5556 55.56%
Estrogen receptor binding + 0.7506 75.06%
Androgen receptor binding + 0.6098 60.98%
Thyroid receptor binding + 0.5482 54.82%
Glucocorticoid receptor binding + 0.7879 78.79%
Aromatase binding + 0.6057 60.57%
PPAR gamma + 0.7263 72.63%
Honey bee toxicity - 0.6463 64.63%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity - 0.5081 50.81%

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 99.45% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.45% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.30% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.21% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.45% 97.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.27% 94.80%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.58% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.58% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.41% 91.07%
CHEMBL2535 P11166 Glucose transporter 90.07% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.00% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.31% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.64% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.55% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.47% 91.19%
CHEMBL4040 P28482 MAP kinase ERK2 86.22% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 86.11% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.21% 97.14%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.00% 95.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.80% 96.77%
CHEMBL1902 P62942 FK506-binding protein 1A 84.70% 97.05%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.35% 92.94%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.11% 97.33%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 81.88% 88.00%
CHEMBL2581 P07339 Cathepsin D 81.82% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.39% 95.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.34% 100.00%

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 139588536
LOTUS LTS0233798
wikiData Q105002324