PlantaeDB Logo
Login Sign-up

Asperphenalenone B

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

Top
Internal ID 1a4f2aed-673a-4df1-a8aa-2a4a0b447a30
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (2E,6E,10E)-2-[(3R)-3,4-dihydroxy-4-methylpentyl]-6,10-dimethyl-12-[(2S)-2,4,6,9-tetrahydroxy-5,7-dimethyl-1,3-dioxophenalen-2-yl]dodeca-2,6,10-trienoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H44O10/c1-18(11-8-12-22(33(42)43)13-14-24(37)34(5,6)44)9-7-10-19(2)15-16-35(45)31(40)26-23(36)17-20(3)25-27(26)28(32(35)41)30(39)21(4)29(25)38/h9,12,15,17,24,36-39,44-45H,7-8,10-11,13-14,16H2,1-6H3,(H,42,43)/b18-9+,19-15+,22-12+/t24-,35+/m1/s1
InChI Key UYNRJJLNBXUXOO-OMEUIHBWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H44O10
Molecular Weight 624.70 g/mol
Exact Mass 624.29344760 g/mol
Topological Polar Surface Area (TPSA) 193.00 Ų
XlogP 6.60

Synonyms

Top
(2E,6E,10E)-2-[(3R)-3,4-dihydroxy-4-methylpentyl]-6,10-dimethyl-12-[(2S)-2,4,6,9-tetrahydroxy-5,7-dimethyl-1,3-dioxophenalen-2-yl]dodeca-2,6,10-trienoic acid
(2E,6E,10E)-2-((3R)-3,4-Dihydroxy-4-methylpentyl)-6,10-dimethyl-12-((2S)-2,4,6,9-tetrahydroxy-5,7-dimethyl-1,3-dioxo-2,3-dihydro-1H-phenalen-2-yl)dodeca-2,6,10-trienoate
(2E,6E,10E)-2-((3R)-3,4-dihydroxy-4-methylpentyl)-6,10-dimethyl-12-((2S)-2,4,6,9-tetrahydroxy-5,7-dimethyl-1,3-dioxophenalen-2-yl)dodeca-2,6,10-trienoic acid
(2E,6E,10E)-2-[(3R)-3,4-Dihydroxy-4-methylpentyl]-6,10-dimethyl-12-[(2S)-2,4,6,9-tetrahydroxy-5,7-dimethyl-1,3-dioxo-2,3-dihydro-1H-phenalen-2-yl]dodeca-2,6,10-trienoate
RefChem:115043
CHEMBL4160927
CHEBI:208261
(2E,6E,10E)-2-[(3R)-3,4-dihydroxy-4-methyl-pentyl]-6,10-dimethyl-12-[(2S)-2,4,6,9-tetrahydroxy-5,7-dimethyl-1,3-dioxo-phenalen-2-yl]dodeca-2,6,10-trienoic acid

2D Structure

Top
2D Structure of Asperphenalenone B

3D Structure

Top

ADMET Properties (via admetSAR 2)

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

Targets

Top

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 99.33% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.57% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.00% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 92.52% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.45% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.82% 89.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 88.68% 90.93%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.66% 89.34%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.19% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.01% 99.15%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.16% 96.47%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.94% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.88% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.80% 93.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.74% 96.90%
CHEMBL4581 P52732 Kinesin-like protein 1 81.83% 93.18%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.20% 90.71%

Plants that contains it

Top
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

Top
PubChem 134816403
LOTUS LTS0189321
wikiData Q105281710