PlantaeDB Logo
Login Sign-up

Reveromycin D

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 7e8812b9-32c7-43d6-b37a-8bd79c4cc9e7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-3-pentyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
SMILES (Canonical) CCCCCC1(CCC2(CCC(C(O2)CC=C(C)C=CC(C(C)C=CC(=O)O)O)C)OC1C=CC(=CC(=O)O)C)OC(=O)CCC(=O)O
SMILES (Isomeric) CCCCC[C@]1(CC[C@]2(CC[C@@H]([C@H](O2)C/C=C(\C)/C=C/[C@@H]([C@@H](C)/C=C/C(=O)O)O)C)O[C@H]1/C=C/C(=C/C(=O)O)/C)OC(=O)CCC(=O)O
InChI InChI=1S/C37H54O11/c1-6-7-8-20-36(48-35(45)18-17-33(41)42)22-23-37(47-31(36)15-11-26(3)24-34(43)44)21-19-28(5)30(46-37)14-10-25(2)9-13-29(38)27(4)12-16-32(39)40/h9-13,15-16,24,27-31,38H,6-8,14,17-23H2,1-5H3,(H,39,40)(H,41,42)(H,43,44)/b13-9+,15-11+,16-12+,25-10+,26-24+/t27-,28-,29-,30+,31-,36+,37-/m0/s1
InChI Key VYOFNCHDOAZCMT-SFKKXSHQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C37H54O11
Molecular Weight 674.80 g/mol
Exact Mass 674.36661253 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 6.40

Synonyms

Top
AKOS040755816
Q43578515

2D Structure

Top
2D Structure of Reveromycin D

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
CHEMBL221 P23219 Cyclooxygenase-1 97.96% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.27% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.21% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 95.62% 89.63%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.33% 97.25%
CHEMBL299 P17252 Protein kinase C alpha 94.92% 98.03%
CHEMBL2581 P07339 Cathepsin D 94.22% 98.95%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 93.92% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.58% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.46% 96.47%
CHEMBL2061 P19793 Retinoid X receptor alpha 89.69% 91.67%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.44% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.37% 93.56%
CHEMBL236 P41143 Delta opioid receptor 88.43% 99.35%
CHEMBL3776 Q14790 Caspase-8 88.30% 97.06%
CHEMBL5255 O00206 Toll-like receptor 4 88.29% 92.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.75% 96.61%
CHEMBL1870 P28702 Retinoid X receptor beta 87.74% 95.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.39% 86.33%
CHEMBL233 P35372 Mu opioid receptor 87.36% 97.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.36% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 87.35% 91.19%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.35% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.85% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.72% 99.23%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.38% 82.50%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 81.94% 97.86%
CHEMBL2004 P48443 Retinoid X receptor gamma 81.21% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.49% 98.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.39% 93.03%

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 52914814
LOTUS LTS0075515
wikiData Q43578515