PlantaeDB Logo
Login Sign-up

Monocarpinine

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 1e4f0ff9-1115-40d6-8a89-014ab2ff5f1a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,3S,6R,8R,11S,12S,15R,16R)-15-[(1S,3S,5S)-7,7-dimethyl-6-oxabicyclo[3.2.1]octan-3-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-5-one
SMILES (Canonical) CC1(C2CCC3C4(CCC(C4(CCC35C2(C5)CC(=O)C1O)C)C6CC7CC(C6)OC7(C)C)C)C
SMILES (Isomeric) C[C@]12CC[C@@]34C[C@@]35CC(=O)[C@@H](C([C@@H]5CC[C@H]4[C@@]1(CC[C@@H]2[C@H]6C[C@H]7C[C@H](C6)OC7(C)C)C)(C)C)O
InChI InChI=1S/C31H48O3/c1-26(2)23-7-8-24-29(6)10-9-21(18-13-19-15-20(14-18)34-27(19,3)4)28(29,5)11-12-30(24)17-31(23,30)16-22(32)25(26)33/h18-21,23-25,33H,7-17H2,1-6H3/t18-,19-,20-,21+,23-,24-,25-,28+,29-,30-,31+/m0/s1
InChI Key LEZYGKKZDLFXBV-IWMNKMOUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C31H48O3
Molecular Weight 468.70 g/mol
Exact Mass 468.36034539 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 7.20

Synonyms

Top
RefChem:159539
1030593-70-4
CHEMBL491459

2D Structure

Top
2D Structure of Monocarpinine

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.95% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.85% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.57% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.99% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.65% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.59% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.40% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.06% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.27% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.17% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.82% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.59% 89.34%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.91% 97.14%
CHEMBL1937 Q92769 Histone deacetylase 2 80.18% 94.75%

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 44585959
LOTUS LTS0057135
wikiData Q105150912