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Spirastrellolide B Methyl Ester

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 919a4c01-c139-4511-93df-a384af19ae7a
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name methyl (2R,4Z,7E)-2-hydroxy-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26R,27S,28S,29S,32R,34S,36R,39S)-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracontan-3-yl]nona-4,7-dienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H86O17/c1-32-19-22-51-24-21-43(62-5)49(69-51)48(59)47(58)33(2)17-18-39-28-40(61-4)30-52(66-39)23-20-34(3)53(70-52)31-45(42(68-53)16-11-9-7-8-10-15-41(56)50(60)63-6)65-46(57)29-38-14-12-13-37(64-38)26-35(54)25-36(55)27-44(32)67-51/h8-11,32-45,47-49,54-56,58-59H,7,12-31H2,1-6H3/b10-8-,11-9+/t32-,33-,34-,35-,36-,37-,38+,39+,40-,41+,42-,43-,44+,45-,47-,48-,49-,51-,52+,53+/m0/s1
InChI Key NDHIPICYVWOHPY-MFFODREMSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C53H86O17
Molecular Weight 995.20 g/mol
Exact Mass 994.58650127 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 5.61
H-Bond Acceptor 17
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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SPIRASTRELLOLIDE B METHYL ESTER

2D Structure

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2D Structure of Spirastrellolide B Methyl Ester

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5688 56.88%
Caco-2 - 0.8684 86.84%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7321 73.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7779 77.79%
OATP1B3 inhibitior + 0.8242 82.42%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9737 97.37%
P-glycoprotein inhibitior + 0.7551 75.51%
P-glycoprotein substrate + 0.7530 75.30%
CYP3A4 substrate + 0.7497 74.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8863 88.63%
CYP3A4 inhibition - 0.7254 72.54%
CYP2C9 inhibition - 0.9084 90.84%
CYP2C19 inhibition - 0.8868 88.68%
CYP2D6 inhibition - 0.9427 94.27%
CYP1A2 inhibition - 0.9271 92.71%
CYP2C8 inhibition + 0.8123 81.23%
CYP inhibitory promiscuity - 0.9737 97.37%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6179 61.79%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9076 90.76%
Skin irritation - 0.5847 58.47%
Skin corrosion - 0.9220 92.20%
Ames mutagenesis - 0.5219 52.19%
Human Ether-a-go-go-Related Gene inhibition + 0.8130 81.30%
Micronuclear - 0.8000 80.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.9069 90.69%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.5948 59.48%
Acute Oral Toxicity (c) I 0.5763 57.63%
Estrogen receptor binding + 0.8321 83.21%
Androgen receptor binding + 0.7301 73.01%
Thyroid receptor binding + 0.5459 54.59%
Glucocorticoid receptor binding + 0.7289 72.89%
Aromatase binding + 0.5940 59.40%
PPAR gamma + 0.7954 79.54%
Honey bee toxicity - 0.6624 66.24%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9488 94.88%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.27% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.17% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.48% 96.61%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.98% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.78% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.10% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.58% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.19% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.44% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.67% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.66% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.51% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 88.07% 94.73%
CHEMBL204 P00734 Thrombin 87.94% 96.01%
CHEMBL1902 P62942 FK506-binding protein 1A 86.77% 97.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.45% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.45% 94.45%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.34% 98.05%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.22% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.20% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.10% 89.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.72% 95.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.25% 93.03%
CHEMBL340 P08684 Cytochrome P450 3A4 83.69% 91.19%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.69% 86.92%
CHEMBL5028 O14672 ADAM10 82.25% 97.50%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.76% 96.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.97% 92.88%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.66% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 80.17% 92.50%

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 70696902
LOTUS LTS0176743
wikiData Q105177544