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Stellettin I

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 cec98b8e-ba2a-4e8a-83b7-573fbf0c01e0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2E,4E,6E,8E,10Z)-10-[(3aS,5aS,7S,9aS,9bS)-7-methoxycarbonyl-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,4,6,8-tetraenoic acid
SMILES (Canonical) CC(=CC=CC(=C1C(=O)CC2C1(CCC3C2(CCC(C3(C)C)C(=O)OC)C)C)C)C=CC=C(C)C(=O)O
SMILES (Isomeric) C/C(=C\C=C\C(=C\1/C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)C(=O)OC)C)C)\C)/C=C/C=C(\C)/C(=O)O
InChI InChI=1S/C32H44O5/c1-20(12-10-14-22(3)28(34)35)11-9-13-21(2)27-24(33)19-26-31(6)17-15-23(29(36)37-8)30(4,5)25(31)16-18-32(26,27)7/h9-14,23,25-26H,15-19H2,1-8H3,(H,34,35)/b12-10+,13-9+,20-11+,22-14+,27-21+/t23-,25+,26+,31+,32+/m1/s1
InChI Key AZCFRDBOFGFKPT-WKNBVIIXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H44O5
Molecular Weight 508.70 g/mol
Exact Mass 508.31887450 g/mol
Topological Polar Surface Area (TPSA) 80.70 Ų
XlogP 8.10

Synonyms

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RefChem:185479
(2E,4E,6E,8E,10Z)-10-((3aS,5aS,7S,9aS,9bS)-7-methoxycarbonyl-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta(a)naphthalen-3-ylidene)-2,6-dimethylundeca-2,4,6,8-tetraenoic acid
405202-90-6
CHEMBL457369

2D Structure

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2D Structure of Stellettin I

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 96.51% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 94.55% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 88.96% 91.19%
CHEMBL2581 P07339 Cathepsin D 87.20% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.68% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.44% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.17% 82.69%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 85.25% 85.30%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.89% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.22% 99.23%
CHEMBL237 P41145 Kappa opioid receptor 82.86% 98.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.75% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.35% 93.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.01% 93.04%

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 44584141
LOTUS LTS0083768
wikiData Q104921609