(1S,5R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
Internal ID | f68f5800-170f-47df-8ef7-52eea37a98ca |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
IUPAC Name | (1S,5R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)bicyclo[3.3.1]nonane-2,4,9-trione |
SMILES (Canonical) | CC(=CCC1CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC(CC=C(C)C)C(=C)C)C |
SMILES (Isomeric) | CC(=CCC1C[C@@]2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)[C@@](C2=O)(C1(C)C)CC=C(C)C)CC(CC=C(C)C)C(=C)C)C |
InChI | InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-41H,7,13,15,18,20-21H2,1-6,8-10H3/t27?,28?,37-,38+/m1/s1 |
InChI Key | DTTONLKLWRTCAB-AXXSNSRJSA-N |
Popularity | 150 references in papers |
Molecular Formula | C38H50O6 |
Molecular Weight | 602.80 g/mol |
Exact Mass | 602.36073931 g/mol |
Topological Polar Surface Area (TPSA) | 112.00 Ų |
XlogP | 10.30 |
78824-30-3 |
![2D Structure of (1S,5R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)bicyclo[3.3.1]nonane-2,4,9-trione 2D Structure of (1S,5R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)bicyclo[3.3.1]nonane-2,4,9-trione](https://plantaedb.com/storage/docs/compounds/2023/11/ca851e60-83ab-11ee-9c1c-f17ec3c16bba.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
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 |
---|---|---|---|---|
CHEMBL1951 | P21397 | Monoamine oxidase A | 99.88% | 91.49% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.23% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.74% | 94.45% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.35% | 86.33% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.46% | 93.40% |
CHEMBL2581 | P07339 | Cathepsin D | 89.85% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.07% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.04% | 97.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.10% | 90.17% |
CHEMBL4208 | P20618 | Proteasome component C5 | 86.01% | 90.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.31% | 89.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.61% | 94.73% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.55% | 95.89% |
CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.89% | 90.24% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.43% | 91.19% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.35% | 100.00% |
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.
To see more specific details click the taxa you are interested in.
Garcinia bancana |
Garcinia cowa |
Garcinia dulcis |
Garcinia huillensis |
Garcinia indica |
Garcinia kola |
Garcinia pedunculata |
Moronobea coccinea |
PubChem | 138111558 |
LOTUS | LTS0073998 |
wikiData | Q104394119 |