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Bafilomycin D

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 af34b1b8-e018-4459-81a9-9122252e1bdd
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILES (Canonical) CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C(=O)C=CC(C)C(C(C)C)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(=O)/C=C/[C@H](C)[C@@H](C(C)C)O)O)OC)/C
InChI InChI=1S/C35H56O8/c1-20(2)31(37)23(5)15-16-28(36)26(8)33(39)27(9)34-29(41-10)14-12-13-21(3)17-24(6)32(38)25(7)18-22(4)19-30(42-11)35(40)43-34/h12-16,18-20,23-27,29,31-34,37-39H,17H2,1-11H3/b14-12+,16-15+,21-13+,22-18+,30-19+/t23-,24-,25+,26+,27-,29-,31+,32-,33-,34+/m0/s1
InChI Key ZKOTUWJMGBWBEO-YXTSRGFTSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C35H56O8
Molecular Weight 604.80 g/mol
Exact Mass 604.39751874 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.34
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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98813-13-9
(3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
Hygrolidin, 21-de((3-carboxy-1-oxo-2-propenyl)oxy)-19,23-deepoxy-20,21-didehydro-2-demethyl-19-deoxy-23-hydroxy-2-methoxy-24-methyl-19-oxo-
Tubaymycin

2D Structure

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2D Structure of Bafilomycin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9271 92.71%
Caco-2 - 0.7899 78.99%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6281 62.81%
OATP2B1 inhibitior - 0.8480 84.80%
OATP1B1 inhibitior + 0.8510 85.10%
OATP1B3 inhibitior + 0.9338 93.38%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8891 88.91%
P-glycoprotein inhibitior + 0.7808 78.08%
P-glycoprotein substrate + 0.5909 59.09%
CYP3A4 substrate + 0.6654 66.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8978 89.78%
CYP3A4 inhibition - 0.9397 93.97%
CYP2C9 inhibition - 0.7951 79.51%
CYP2C19 inhibition - 0.7568 75.68%
CYP2D6 inhibition - 0.9234 92.34%
CYP1A2 inhibition - 0.8936 89.36%
CYP2C8 inhibition + 0.6570 65.70%
CYP inhibitory promiscuity - 0.9342 93.42%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7929 79.29%
Carcinogenicity (trinary) Non-required 0.4934 49.34%
Eye corrosion - 0.9542 95.42%
Eye irritation - 0.9123 91.23%
Skin irritation - 0.7616 76.16%
Skin corrosion - 0.9632 96.32%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5193 51.93%
Micronuclear - 0.5600 56.00%
Hepatotoxicity + 0.5196 51.96%
skin sensitisation - 0.7187 71.87%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.7718 77.18%
Acute Oral Toxicity (c) III 0.4630 46.30%
Estrogen receptor binding + 0.7266 72.66%
Androgen receptor binding + 0.5299 52.99%
Thyroid receptor binding + 0.5856 58.56%
Glucocorticoid receptor binding + 0.6726 67.26%
Aromatase binding + 0.5402 54.02%
PPAR gamma + 0.6506 65.06%
Honey bee toxicity - 0.6630 66.30%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.8946 89.46%

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 99.06% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.72% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.91% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.68% 95.56%
CHEMBL2535 P11166 Glucose transporter 92.13% 98.75%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 90.96% 94.80%
CHEMBL2581 P07339 Cathepsin D 90.91% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.70% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.94% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.37% 96.77%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.09% 91.07%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.80% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.00% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.91% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.52% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 84.04% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.72% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.53% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.04% 90.71%

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 6438812
LOTUS LTS0205350
wikiData Q105378606