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Spongistatin 5

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 66e45fae-15f7-48db-ba32-efbe021b90e9
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name (6E,23Z)-36-[(5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-3,20,30,32,33,37,44-heptahydroxy-16-methoxy-3,11,29,47,51-pentamethyl-9,35,39,46,48,49,50,52-octaoxaoctacyclo[40.3.1.11,5.17,10.114,18.118,22.128,32.134,38]dopentaconta-6,23-diene-12,40-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C59H89ClO19/c1-31(16-38(61)15-14-32(2)60)17-49-51(67)53-36(6)54(73-49)55(68)59(70)28-47(65)34(4)48(79-59)13-11-9-10-12-41-19-39(62)24-57(75-41)27-44(71-8)21-43(76-57)22-46(64)35(5)52-33(3)37(29-72-52)18-45-26-56(7,69)30-58(78-45)25-40(63)20-42(77-58)23-50(66)74-53/h10,12,14-15,18,33-36,38-45,47-49,51-55,61-63,65,67-70H,1-2,9,11,13,16-17,19-30H2,3-8H3/b12-10-,15-14+,37-18-
InChI Key JOEPUFOWFXWEDN-YBVGAWTPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H89ClO19
Molecular Weight 1137.80 g/mol
Exact Mass 1136.5686583 g/mol
Topological Polar Surface Area (TPSA) 279.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 4.79
H-Bond Acceptor 19
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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NSC661119
NSC-661119

2D Structure

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2D Structure of Spongistatin 5

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8852 88.52%
Caco-2 - 0.8623 86.23%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7771 77.71%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7927 79.27%
OATP1B3 inhibitior + 0.8568 85.68%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9618 96.18%
P-glycoprotein inhibitior + 0.7447 74.47%
P-glycoprotein substrate + 0.8108 81.08%
CYP3A4 substrate + 0.7542 75.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8864 88.64%
CYP3A4 inhibition - 0.8961 89.61%
CYP2C9 inhibition - 0.8220 82.20%
CYP2C19 inhibition - 0.8403 84.03%
CYP2D6 inhibition - 0.9066 90.66%
CYP1A2 inhibition - 0.8602 86.02%
CYP2C8 inhibition + 0.8253 82.53%
CYP inhibitory promiscuity - 0.9389 93.89%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5124 51.24%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9004 90.04%
Skin irritation - 0.5550 55.50%
Skin corrosion - 0.9069 90.69%
Ames mutagenesis - 0.5724 57.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7718 77.18%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.7875 78.75%
skin sensitisation - 0.8716 87.16%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6616 66.16%
Acute Oral Toxicity (c) III 0.5151 51.51%
Estrogen receptor binding + 0.7983 79.83%
Androgen receptor binding + 0.7424 74.24%
Thyroid receptor binding + 0.6491 64.91%
Glucocorticoid receptor binding + 0.7792 77.92%
Aromatase binding + 0.5659 56.59%
PPAR gamma + 0.8101 81.01%
Honey bee toxicity - 0.6071 60.71%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9757 97.57%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.90% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.69% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.43% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 96.66% 89.63%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.65% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.15% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.11% 96.77%
CHEMBL2581 P07339 Cathepsin D 93.32% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.02% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.46% 86.33%
CHEMBL5957 P21589 5'-nucleotidase 92.40% 97.78%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.38% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 91.19% 97.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.35% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 89.92% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.18% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.07% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 87.57% 97.79%
CHEMBL299 P17252 Protein kinase C alpha 87.20% 98.03%
CHEMBL5255 O00206 Toll-like receptor 4 87.04% 92.50%
CHEMBL221 P23219 Cyclooxygenase-1 85.57% 90.17%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 84.76% 92.67%
CHEMBL4208 P20618 Proteasome component C5 84.65% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.47% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.25% 92.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.04% 95.71%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.60% 95.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.87% 96.90%
CHEMBL1871 P10275 Androgen Receptor 80.60% 96.43%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.30% 90.08%
CHEMBL340 P08684 Cytochrome P450 3A4 80.14% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.01% 91.07%

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 9833430
LOTUS LTS0125034
wikiData Q105132303