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Bastimolide B

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 ec5d1c10-c1aa-4834-beec-6c0fd5b30965
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (3Z,10S,12R,16S,20R,22S,24R)-10,12,16,20,22-pentahydroxy-4-methyl-24-[(4S,8S,12R,16S)-4,8,12,16-tetrahydroxy-17,17-dimethyloctadecyl]-1-oxacyclotetracos-3-en-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H84O11/c1-32-14-6-5-7-15-37(49)29-38(50)24-10-20-34(46)21-11-25-39(51)30-40(52)31-41(55-43(54)28-32)26-12-22-35(47)18-8-16-33(45)17-9-19-36(48)23-13-27-42(53)44(2,3)4/h28,33-42,45-53H,5-27,29-31H2,1-4H3/b32-28-/t33-,34+,35+,36-,37+,38-,39-,40+,41-,42+/m1/s1
InChI Key SBOIIYFHQBOEPC-IFYMMUEESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H84O11
Molecular Weight 789.10 g/mol
Exact Mass 788.60136349 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 6.29
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 16

Synonyms

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(3Z,10S,12R,16S,20R,22S,24R)-10,12,16,20,22-pentahydroxy-4-methyl-24-[(4S,8S,12R,16S)-4,8,12,16-tetrahydroxy-17,17-dimethyloctadecyl]-1-oxacyclotetracos-3-en-2-one
(3Z,10S,12R,16S,20R,22S,24R)-10,12,16,20,22-pentahydroxy-4-methyl-24-((4S,8S,12R,16S)-4,8,12,16-tetrahydroxy-17,17-dimethyloctadecyl)-1-oxacyclotetracos-3-en-2-one
RefChem:116645
CHEMBL4162116
CHEBI:208811

2D Structure

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2D Structure of Bastimolide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9319 93.19%
Caco-2 - 0.8500 85.00%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6499 64.99%
OATP2B1 inhibitior - 0.5690 56.90%
OATP1B1 inhibitior + 0.8918 89.18%
OATP1B3 inhibitior + 0.9074 90.74%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9355 93.55%
P-glycoprotein inhibitior + 0.6930 69.30%
P-glycoprotein substrate + 0.5631 56.31%
CYP3A4 substrate + 0.6434 64.34%
CYP2C9 substrate - 0.7891 78.91%
CYP2D6 substrate - 0.8988 89.88%
CYP3A4 inhibition - 0.7248 72.48%
CYP2C9 inhibition - 0.7521 75.21%
CYP2C19 inhibition - 0.5964 59.64%
CYP2D6 inhibition - 0.9461 94.61%
CYP1A2 inhibition - 0.7592 75.92%
CYP2C8 inhibition - 0.7175 71.75%
CYP inhibitory promiscuity - 0.9283 92.83%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9028 90.28%
Carcinogenicity (trinary) Non-required 0.6643 66.43%
Eye corrosion - 0.9790 97.90%
Eye irritation - 0.8944 89.44%
Skin irritation - 0.5255 52.55%
Skin corrosion - 0.9587 95.87%
Ames mutagenesis - 0.7683 76.83%
Human Ether-a-go-go-Related Gene inhibition + 0.6756 67.56%
Micronuclear - 0.9000 90.00%
Hepatotoxicity + 0.5729 57.29%
skin sensitisation - 0.6435 64.35%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.5614 56.14%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8299 82.99%
Acute Oral Toxicity (c) III 0.4591 45.91%
Estrogen receptor binding + 0.7903 79.03%
Androgen receptor binding - 0.6450 64.50%
Thyroid receptor binding - 0.5657 56.57%
Glucocorticoid receptor binding + 0.5477 54.77%
Aromatase binding + 0.6606 66.06%
PPAR gamma + 0.6363 63.63%
Honey bee toxicity - 0.8836 88.36%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9320 93.20%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.93% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.42% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.54% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.11% 97.09%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 92.61% 90.93%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 91.03% 97.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.71% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.03% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.67% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.91% 91.11%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.67% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.64% 96.61%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.15% 92.88%
CHEMBL4581 P52732 Kinesin-like protein 1 87.15% 93.18%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.60% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.81% 96.47%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.64% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.48% 85.14%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.01% 98.33%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 82.83% 95.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.50% 93.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.43% 89.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.31% 94.78%
CHEMBL2996 Q05655 Protein kinase C delta 81.88% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.11% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 80.45% 91.49%

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 139589886
LOTUS LTS0001398
wikiData Q105249581