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Bafilomycin C1

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 e922a59b-1ff5-4818-9cce-78f41bbd1956
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (E)-4-[2-hydroxy-2-[3-hydroxy-4-[(4E,6E,12E,14Z)-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]oxy-4-oxobut-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H60O12/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,(H,40,41)/b14-12+,16-15+,22-13+,23-18+,30-19-
InChI Key WUDBXVQNMOTFEE-FUGNQFJWSA-N
Popularity 16 references in papers

Physical and Chemical Properties

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Molecular Formula C39H60O12
Molecular Weight 720.90 g/mol
Exact Mass 720.40847734 g/mol
Topological Polar Surface Area (TPSA) 178.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 4.88
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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88979-61-7
Bafilomycin-C1
DTXSID101023418
RefChem:916677
DTXCID201507780
(E)-4-((2R,4R,5S,6R)-2-hydroxy-2-((2S,3R,4S)-3-hydroxy-4-((3S,4Z,6E,9S,10S,11R,12E,14Z)-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)oxy-4-oxobut-2-enoic acid
(E)-4-[2-Hydroxy-2-[3-hydroxy-4-[(4E,6E,12E,14Z)-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]oxy-4-oxobut-2-enoic acid
SCHEMBL29711029
SCHEMBL29711030
CHEBI:214875
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Bafilomycin C1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6764 67.64%
Caco-2 - 0.8492 84.92%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5747 57.47%
OATP2B1 inhibitior - 0.7117 71.17%
OATP1B1 inhibitior + 0.8449 84.49%
OATP1B3 inhibitior + 0.9359 93.59%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7770 77.70%
P-glycoprotein inhibitior + 0.7744 77.44%
P-glycoprotein substrate + 0.7398 73.98%
CYP3A4 substrate + 0.7180 71.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8901 89.01%
CYP3A4 inhibition - 0.8305 83.05%
CYP2C9 inhibition - 0.8618 86.18%
CYP2C19 inhibition - 0.8452 84.52%
CYP2D6 inhibition - 0.9077 90.77%
CYP1A2 inhibition - 0.9369 93.69%
CYP2C8 inhibition + 0.7118 71.18%
CYP inhibitory promiscuity - 0.9614 96.14%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9328 93.28%
Carcinogenicity (trinary) Non-required 0.6001 60.01%
Eye corrosion - 0.9823 98.23%
Eye irritation - 0.9143 91.43%
Skin irritation - 0.6808 68.08%
Skin corrosion - 0.9328 93.28%
Ames mutagenesis - 0.5370 53.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6820 68.20%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.7911 79.11%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.8199 81.99%
Acute Oral Toxicity (c) III 0.5486 54.86%
Estrogen receptor binding + 0.7506 75.06%
Androgen receptor binding + 0.6107 61.07%
Thyroid receptor binding + 0.5549 55.49%
Glucocorticoid receptor binding + 0.7750 77.50%
Aromatase binding + 0.5799 57.99%
PPAR gamma + 0.7101 71.01%
Honey bee toxicity - 0.6501 65.01%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.7873 78.73%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.20% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.07% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.33% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.26% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 93.01% 94.80%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.10% 86.33%
CHEMBL1902 P62942 FK506-binding protein 1A 90.83% 97.05%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.64% 99.23%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 89.47% 94.08%
CHEMBL2535 P11166 Glucose transporter 88.99% 98.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.70% 93.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.36% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.35% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 87.43% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.70% 91.07%
CHEMBL221 P23219 Cyclooxygenase-1 85.96% 90.17%
CHEMBL4040 P28482 MAP kinase ERK2 85.89% 83.82%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.55% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.23% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.04% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.87% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.48% 93.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.75% 95.50%
CHEMBL5028 O14672 ADAM10 81.97% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.82% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.74% 97.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.28% 94.23%

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 10349930
LOTUS LTS0168333
wikiData Q72444746