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Catenulisporolide A

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 e0926392-eb82-430e-bf05-082fcfeb7e7d
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1S,3R,11R,12S,13E,15E,17E,19S,21R,23S,25S,26R)-11-[(2R,3S,4R,5R,6S)-6-[(2R,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2,4-dihydroxy-3,5,8-trimethylnonyl]-1,3,19,25-tetrahydroxy-21-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-12,26-dimethyl-10,27-dioxabicyclo[21.3.1]heptacosa-13,15,17-trien-9-one
SMILES (Canonical) CC1C=CC=CC=CC(CC(CC2CC(C(C(O2)(CC(CCCCCC(=O)OC1CC(C(C)C(C(C)C(CC(C)C)OC3CC(C(C(O3)C)O)OC4CC(C(C(O4)C)O)O)O)O)O)O)C)O)OC5CC(C(C(O5)C)O)OC)O
SMILES (Isomeric) C[C@H]1/C=C/C=C/C=C/[C@H](C[C@H](C[C@@H]2C[C@@H]([C@H]([C@@](O2)(C[C@@H](CCCCCC(=O)O[C@@H]1C[C@H]([C@H](C)[C@H]([C@@H](C)[C@H](CC(C)C)O[C@H]3C[C@H]([C@@H]([C@H](O3)C)O)O[C@H]4C[C@H]([C@@H]([C@H](O4)C)O)O)O)O)O)O)C)O)O[C@H]5C[C@H]([C@@H]([C@H](O5)C)O)OC)O
InChI InChI=1S/C58H100O20/c1-31(2)22-47(76-53-29-49(57(68)38(9)73-53)77-51-27-45(63)55(66)36(7)71-51)34(5)54(65)33(4)43(61)26-46-32(3)18-14-11-12-15-19-39(59)23-41(74-52-28-48(70-10)56(67)37(8)72-52)24-42-25-44(62)35(6)58(69,78-42)30-40(60)20-16-13-17-21-50(64)75-46/h11-12,14-15,18-19,31-49,51-57,59-63,65-69H,13,16-17,20-30H2,1-10H3/b12-11+,18-14+,19-15+/t32-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45+,46+,47-,48+,49+,51-,52-,53-,54+,55+,56+,57+,58-/m0/s1
InChI Key MIIGOBPMKCUKCU-UUWDPZELSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C58H100O20
Molecular Weight 1117.40 g/mol
Exact Mass 1116.68079558 g/mol
Topological Polar Surface Area (TPSA) 302.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 3.98
H-Bond Acceptor 20
H-Bond Donor 10
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Catenulisporolide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5625 56.25%
Caco-2 - 0.8692 86.92%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7386 73.86%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8369 83.69%
OATP1B3 inhibitior - 0.2275 22.75%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9784 97.84%
P-glycoprotein inhibitior + 0.7422 74.22%
P-glycoprotein substrate + 0.8278 82.78%
CYP3A4 substrate + 0.7421 74.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8936 89.36%
CYP3A4 inhibition - 0.8132 81.32%
CYP2C9 inhibition - 0.8978 89.78%
CYP2C19 inhibition - 0.8738 87.38%
CYP2D6 inhibition - 0.9450 94.50%
CYP1A2 inhibition - 0.9394 93.94%
CYP2C8 inhibition + 0.7337 73.37%
CYP inhibitory promiscuity - 0.9799 97.99%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7146 71.46%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9014 90.14%
Skin irritation - 0.6411 64.11%
Skin corrosion - 0.9390 93.90%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8005 80.05%
Micronuclear - 0.8300 83.00%
Hepatotoxicity + 0.5650 56.50%
skin sensitisation - 0.8631 86.31%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.9234 92.34%
Acute Oral Toxicity (c) III 0.4517 45.17%
Estrogen receptor binding + 0.8379 83.79%
Androgen receptor binding + 0.6092 60.92%
Thyroid receptor binding + 0.6646 66.46%
Glucocorticoid receptor binding + 0.8028 80.28%
Aromatase binding + 0.5916 59.16%
PPAR gamma + 0.8355 83.55%
Honey bee toxicity - 0.6128 61.28%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9298 92.98%

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 99.24% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.96% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.66% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.17% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.51% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.88% 97.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 95.45% 93.10%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.23% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.74% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.58% 96.77%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.09% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.97% 97.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.84% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.57% 93.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.23% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.71% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.49% 100.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.99% 89.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.99% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.96% 96.38%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.42% 94.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.35% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.51% 96.21%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.33% 90.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.15% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.29% 91.07%
CHEMBL2535 P11166 Glucose transporter 82.79% 98.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.53% 96.00%
CHEMBL226 P30542 Adenosine A1 receptor 82.41% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 82.35% 92.50%
CHEMBL5957 P21589 5'-nucleotidase 82.02% 97.78%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.01% 89.50%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.85% 90.24%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 81.53% 92.68%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.36% 96.90%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.11% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.49% 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 139591193
LOTUS LTS0205292
wikiData Q105164811