PlantaeDB Logo
Login Sign-up

Hesseltin 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

Top
Internal ID 2a9a3395-c996-41d6-8462-cb2eb82f1404
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1R,2S,3R,11R,14S,16S)-3,14,16-trihydroxy-11,15,15-trimethyl-7-[(1E,3E)-penta-1,3-dienyl]-8,10,17-trioxapentacyclo[14.2.2.01,14.02,11.04,9]icosa-4(9),6-dien-5-one
SMILES (Canonical) CC=CC=CC1=CC(=O)C2=C(O1)OC3(CCC4(C(C5(CCC4(C3C2O)CO5)O)(C)C)O)C
SMILES (Isomeric) C/C=C/C=C/C1=CC(=O)C2=C(O1)O[C@@]3(CC[C@@]4([C@@]5([C@H]3[C@H]2O)CC[C@@](C4(C)C)(OC5)O)O)C
InChI InChI=1S/C25H32O7/c1-5-6-7-8-15-13-16(26)17-18(27)19-22(4,32-20(17)31-15)9-11-24(28)21(2,3)25(29)12-10-23(19,24)14-30-25/h5-8,13,18-19,27-29H,9-12,14H2,1-4H3/b6-5+,8-7+/t18-,19-,22+,23-,24+,25-/m0/s1
InChI Key LFPBILWIIIPSMS-IEBSNVMFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C25H32O7
Molecular Weight 444.50 g/mol
Exact Mass 444.21480336 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 1.80

Synonyms

Top
CHEBI:66013
Q27134517
(1R,2S,3R,11R,14S,16S)-3,14,16-trihydroxy-11,15,15-trimethyl-7-[(1E,3E)-penta-1,3-dienyl]-8,10,17-trioxapentacyclo[14.2.2.01,14.02,11.04,9]icosa-4(9),6-dien-5-one
(3S,4aS,6aR,12R,12aS,12bR)-3,4a,12-trihydroxy-4,4,6a-trimethyl-9-[(1E,3E)-penta-1,3-dien-1-yl]-1,2,3,4,4a,5,6,6a,12,12a-decahydro-11H-3,12b-(epoxymethano)benzo[f]pyrano[2,3-b]chromen-11-one

2D Structure

Top
2D Structure of Hesseltin A

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 97.16% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.94% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.39% 89.00%
CHEMBL2581 P07339 Cathepsin D 92.91% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 92.76% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.24% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.12% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.55% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.73% 93.99%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.23% 82.69%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.43% 94.00%

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 11408160
LOTUS LTS0096001
wikiData Q27134517