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19-oxofasciospongine 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 53526b1d-c3bb-495c-9d43-af0f8b1a691a
Taxonomy Organoheterocyclic compounds > Pyrrolidines > Pyrrolidones > Maleimides
IUPAC Name [2-[2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-[1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrol-3-yl]pentyl] hydrogen sulfate
SMILES (Canonical) CC1CCC2C(=CCCC2(C)C)C1(C)CCC(CCCC3=CC(=O)N(C3=O)CCC4=CN=CN4)COS(=O)(=O)O
SMILES (Isomeric) C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CCC(CCCC3=CC(=O)N(C3=O)CCC4=CN=CN4)COS(=O)(=O)O
InChI InChI=1S/C30H45N3O6S/c1-21-10-11-25-26(9-6-14-29(25,2)3)30(21,4)15-12-22(19-39-40(36,37)38)7-5-8-23-17-27(34)33(28(23)35)16-13-24-18-31-20-32-24/h9,17-18,20-22,25H,5-8,10-16,19H2,1-4H3,(H,31,32)(H,36,37,38)/t21-,22?,25-,30-/m0/s1
InChI Key KYSKWYJBCHWKSD-VMBXUYBNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H45N3O6S
Molecular Weight 575.80 g/mol
Exact Mass 575.30290734 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 5.43
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 13

Synonyms

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CHEMBL556261

2D Structure

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2D Structure of 19-oxofasciospongine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9683 96.83%
Caco-2 - 0.7709 77.09%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Plasma membrane 0.3086 30.86%
OATP2B1 inhibitior - 0.7162 71.62%
OATP1B1 inhibitior + 0.8320 83.20%
OATP1B3 inhibitior + 0.9302 93.02%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9928 99.28%
P-glycoprotein inhibitior + 0.7795 77.95%
P-glycoprotein substrate + 0.7466 74.66%
CYP3A4 substrate + 0.7195 71.95%
CYP2C9 substrate - 0.8038 80.38%
CYP2D6 substrate - 0.8843 88.43%
CYP3A4 inhibition + 0.5507 55.07%
CYP2C9 inhibition - 0.6807 68.07%
CYP2C19 inhibition - 0.7049 70.49%
CYP2D6 inhibition - 0.8451 84.51%
CYP1A2 inhibition - 0.6968 69.68%
CYP2C8 inhibition + 0.6280 62.80%
CYP inhibitory promiscuity - 0.6788 67.88%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5500 55.00%
Carcinogenicity (trinary) Non-required 0.5704 57.04%
Eye corrosion - 0.9784 97.84%
Eye irritation - 0.9482 94.82%
Skin irritation - 0.7602 76.02%
Skin corrosion - 0.9117 91.17%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7829 78.29%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5017 50.17%
skin sensitisation - 0.8338 83.38%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.9001 90.01%
Acute Oral Toxicity (c) III 0.5761 57.61%
Estrogen receptor binding + 0.7320 73.20%
Androgen receptor binding + 0.6841 68.41%
Thyroid receptor binding + 0.5633 56.33%
Glucocorticoid receptor binding + 0.7355 73.55%
Aromatase binding + 0.6772 67.72%
PPAR gamma - 0.4879 48.79%
Honey bee toxicity - 0.7660 76.60%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9961 99.61%

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 99.58% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 98.44% 93.40%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.18% 97.25%
CHEMBL255 P29275 Adenosine A2b receptor 94.50% 98.59%
CHEMBL2581 P07339 Cathepsin D 94.26% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.11% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.04% 95.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 92.70% 94.66%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.83% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.04% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.42% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.09% 99.23%
CHEMBL284 P27487 Dipeptidyl peptidase IV 89.92% 95.69%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.60% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.37% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.52% 96.77%
CHEMBL1937 Q92769 Histone deacetylase 2 86.55% 94.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.41% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.68% 91.03%
CHEMBL226 P30542 Adenosine A1 receptor 85.16% 95.93%
CHEMBL3038469 P24941 CDK2/Cyclin A 84.66% 91.38%
CHEMBL5255 O00206 Toll-like receptor 4 84.58% 92.50%
CHEMBL202 P00374 Dihydrofolate reductase 84.51% 89.92%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 84.23% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.23% 86.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.92% 97.33%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.46% 94.78%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.46% 96.90%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 81.61% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.57% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.23% 90.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 25227567
LOTUS LTS0104614
wikiData Q105147909