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21,22-en-9-hydroxybafilomycin 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 41f61c22-45b6-4db0-b5b5-049911be4b79
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name (3Z,5E,7R,8R,9R,10S,11E,13E,15S,16R)-16-[(E,2S,3R,4S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-7-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILES (Canonical) CC1C=C(C=C(C(=O)OC(C(C=CC=C(C(C(C1O)C)O)C)OC)C(C)C(C(C)C(=O)CC=C(C)C(C(C)C)O)O)OC)C
SMILES (Isomeric) C[C@@H]1/C=C(/C=C(/C(=O)O[C@@H]([C@H](/C=C/C=C(/[C@H]([C@@H]([C@@H]1O)C)O)\C)OC)[C@@H](C)[C@H]([C@H](C)C(=O)C/C=C(\C)/[C@@H](C(C)C)O)O)\OC)\C
InChI InChI=1S/C35H56O9/c1-19(2)30(37)22(5)15-16-27(36)24(7)33(40)26(9)34-28(42-10)14-12-13-21(4)31(38)25(8)32(39)23(6)17-20(3)18-29(43-11)35(41)44-34/h12-15,17-19,23-26,28,30-34,37-40H,16H2,1-11H3/b14-12+,20-17+,21-13+,22-15+,29-18-/t23-,24-,25+,26+,28+,30-,31-,32-,33+,34-/m1/s1
InChI Key UFPCKJJATJLHFX-JKGMTNBASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H56O9
Molecular Weight 620.80 g/mol
Exact Mass 620.39243336 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.46
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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(3Z,5E,7R,8R,9R,10S,11E,13E,15S,16R)-16-[(E,2S,3R,4S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-7-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
(3Z,5E,7R,8R,9R,10S,11E,13E,15S,16R)-16-((E,2S,3R,4S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-7-en-2-yl)-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
RefChem:89617
CHEBI:215238

2D Structure

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2D Structure of 21,22-en-9-hydroxybafilomycin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7606 76.06%
Caco-2 - 0.8108 81.08%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6260 62.60%
OATP2B1 inhibitior - 0.7088 70.88%
OATP1B1 inhibitior + 0.8382 83.82%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8509 85.09%
P-glycoprotein inhibitior + 0.7506 75.06%
P-glycoprotein substrate + 0.6720 67.20%
CYP3A4 substrate + 0.6587 65.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8890 88.90%
CYP3A4 inhibition - 0.8988 89.88%
CYP2C9 inhibition - 0.7892 78.92%
CYP2C19 inhibition - 0.6791 67.91%
CYP2D6 inhibition - 0.8289 82.89%
CYP1A2 inhibition - 0.9110 91.10%
CYP2C8 inhibition + 0.6617 66.17%
CYP inhibitory promiscuity - 0.8720 87.20%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8771 87.71%
Carcinogenicity (trinary) Non-required 0.6088 60.88%
Eye corrosion - 0.9630 96.30%
Eye irritation - 0.9070 90.70%
Skin irritation - 0.7242 72.42%
Skin corrosion - 0.9572 95.72%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4611 46.11%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.6354 63.54%
skin sensitisation - 0.7939 79.39%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity - 0.5556 55.56%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.7088 70.88%
Acute Oral Toxicity (c) III 0.4252 42.52%
Estrogen receptor binding + 0.7645 76.45%
Androgen receptor binding + 0.5336 53.36%
Thyroid receptor binding + 0.5473 54.73%
Glucocorticoid receptor binding + 0.7416 74.16%
Aromatase binding + 0.5973 59.73%
PPAR gamma + 0.6194 61.94%
Honey bee toxicity - 0.5885 58.85%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.7384 73.84%

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 99.56% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.82% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.38% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.62% 98.95%
CHEMBL2535 P11166 Glucose transporter 91.33% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 90.61% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.51% 97.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.14% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.52% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.95% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.42% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.23% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.50% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.45% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.31% 99.17%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.19% 94.80%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.09% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.34% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.16% 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 139590887
LOTUS LTS0255449
wikiData Q105272016