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Aglaiodiol

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 d39bd10b-e1cb-487b-ba5f-30347b6d0e20
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-6-methylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical) CC1(C2CC=C3C(C2(CCC1=O)C)CCC4(C3(CCC4C(CC(C(C(C)(C)O)O)O)CO)C)C)C
SMILES (Isomeric) C[C@@]12CCC3C(=CCC4[C@@]3(CCC(=O)C4(C)C)C)[C@]1(CC[C@H]2[C@H](C[C@H]([C@H](C(C)(C)O)O)O)CO)C
InChI InChI=1S/C30H50O5/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)33)11-15-29(6)19(10-14-30(21,29)7)18(17-31)16-22(32)25(34)27(3,4)35/h8,18-20,22-23,25,31-32,34-35H,9-17H2,1-7H3/t18-,19+,20?,22-,23?,25-,28-,29+,30-/m1/s1
InChI Key VFAVAJMDEDOYNT-OZDBNWBTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O5
Molecular Weight 490.70 g/mol
Exact Mass 490.36582469 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 4.20

Synonyms

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(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(1S,3R,4R)-3,4,5-trihydroxy-1-(hydroxymethyl)-5-methyl-hexyl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

2D Structure

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2D Structure of Aglaiodiol

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.86% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.61% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.03% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.37% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.90% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.89% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.45% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.52% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.45% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.43% 93.04%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.03% 97.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.74% 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 129907392
LOTUS LTS0202187
wikiData Q105285004