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Paspalitrem C

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 d4bf3ab6-77ed-4898-827d-653963705230
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1S,4R,5S,16S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-12-(3-methylbut-2-enyl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
SMILES (Canonical) CC(=CCC1=C2C3=C(C4(C(C3)CCC5(C4(CCC67C5=CC(=O)C(O6)C(O7)(C)C)C)O)C)NC2=CC=C1)C
SMILES (Isomeric) CC(=CCC1=C2C3=C([C@]4([C@H](C3)CC[C@@]5([C@@]4(CC[C@]67C5=CC(=O)[C@H](O6)C(O7)(C)C)C)O)C)NC2=CC=C1)C
InChI InChI=1S/C32H39NO4/c1-18(2)10-11-19-8-7-9-22-25(19)21-16-20-12-13-31(35)24-17-23(34)27-28(3,4)37-32(24,36-27)15-14-29(31,5)30(20,6)26(21)33-22/h7-10,17,20,27,33,35H,11-16H2,1-6H3/t20-,27-,29+,30+,31+,32-/m0/s1
InChI Key MXOIVWLOTRYIQC-TZHHUJIHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H39NO4
Molecular Weight 501.70 g/mol
Exact Mass 501.28790873 g/mol
Topological Polar Surface Area (TPSA) 71.60 Ų
XlogP 5.10

Synonyms

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4-(3-Methyl-2-butenyl)paspalinine
44ZSF8JL8Y
4H-3,15A-EPOXY-1-BENZOXEPINO(6',7':6,7)INDENO(1,2-B)INDOL-4-ONE, 2,3,5B,6,7,7A,8,13,13B,13C,14,15-DODECAHYDRO-5B-HYDROXY-2,2,13B,13C-TETRAMETHYL-9-(3-METHYL-2-BUTENYL)-, (3R,5BS,7AS,13BS,13CR,15AS)-

2D Structure

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2D Structure of Paspalitrem C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.46% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.94% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.32% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.66% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.66% 97.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.93% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.78% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 92.97% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.67% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.90% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.85% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.90% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 89.83% 97.05%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.06% 88.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.45% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.11% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.87% 93.40%
CHEMBL255 P29275 Adenosine A2b receptor 86.31% 98.59%
CHEMBL1937 Q92769 Histone deacetylase 2 85.77% 94.75%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.04% 94.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.79% 92.62%
CHEMBL221 P23219 Cyclooxygenase-1 84.71% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.69% 89.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.61% 97.50%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.83% 91.38%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.14% 94.62%
CHEMBL3401 O75469 Pregnane X receptor 82.56% 94.73%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.13% 97.28%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.82% 94.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.31% 96.00%

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 9848881
LOTUS LTS0014828
wikiData Q105174422