PlantaeDB Logo
Login Sign-up

(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-3a,3b,6,6a,9a,10,11,11a-Octahydro-6a-hydroxy-5-(hydroxymethyl)-8,10-dimethyl-11a-(1-methylethenyl)-2-(phenylmethyl)-7H-2,9b-epoxyazuleno(5,4-e)-1,3-benzodioxol-7-one

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 7f08b978-1e93-4ac1-a7af-d07e7d0bdf7e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
IUPAC Name (1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H32O6/c1-16(2)26-12-18(4)28-21(11-20(15-29)13-25(31)22(28)10-17(3)23(25)30)24(26)32-27(33-26,34-28)14-19-8-6-5-7-9-19/h5-11,18,21-22,24,29,31H,1,12-15H2,2-4H3/t18-,21+,22-,24-,25-,26-,27-,28-/m1/s1
InChI Key FFKXTXJQZGIKQZ-WAGMVDSNSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H32O6
Molecular Weight 464.50 g/mol
Exact Mass 464.21988874 g/mol
Topological Polar Surface Area (TPSA) 85.20 Ų
XlogP 2.70

Synonyms

Top
57852-42-3
(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-3a,3b,6,6a,9a,10,11,11a-Octahydro-6a-hydroxy-5-(hydroxymethyl)-8,10-dimethyl-11a-(1-methylethenyl)-2-(phenylmethyl)-7H-2,9b-epoxyazuleno[5,4-e]-1,3-benzodioxol-7-one
CHEMBL485800
DTXSID40973441
AKOS040749361
Daphnetoxin, 6,7-deepoxy-6,7-didehydro-5-deoxy-21-dephenyl-21-(phenylmethyl)-
Resiniferonol-9,13,14-orthophenylaectate
(1R,2R,6R,10S,11R,13S,15R,17R)-13-Benzyl-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one
2-Benzyl-6a-hydroxy-5-(hydroxymethyl)-8,10-dimethyl-11a-(prop-1-en-2-yl)-3a,3b,6,6a,9a,10,11,11a-octahydro-2H,7H-2,9b-epoxyazuleno[4',5':5,6]benzo[1,2-d][1,3]dioxol-7-one

2D Structure

Top
2D Structure of (2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-3a,3b,6,6a,9a,10,11,11a-Octahydro-6a-hydroxy-5-(hydroxymethyl)-8,10-dimethyl-11a-(1-methylethenyl)-2-(phenylmethyl)-7H-2,9b-epoxyazuleno(5,4-e)-1,3-benzodioxol-7-one

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
CHEMBL2581 P07339 Cathepsin D 96.04% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.98% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.60% 95.56%
CHEMBL4794 Q8NER1 Vanilloid receptor 94.10% 98.97%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.02% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.37% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.38% 85.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.11% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.85% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.68% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 82.10% 94.73%
CHEMBL5805 Q9NR97 Toll-like receptor 8 80.50% 96.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.49% 93.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.02% 94.62%

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.
Euphorbia resinifera

Cross-Links

Top
PubChem 5490349
LOTUS LTS0068853
wikiData Q82957359