(4aR,6aS,9aR,13aR,13bS,15aS,15bR)-4a,5,6,6a,7,9,9a,10,12,13,13a,13b,14,15,15a,15b-Hexadecahydro-4,4,6a,10,10,13a,15b-heptamethyl-1H-cyclohepta[1,2-a:5,4-a']dinaphthalene-3,11(2H,4H)-dione
| Internal ID | 9effa624-4e30-4534-b247-8b7d9422af59 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,6R,11R,12S,15S,16R,21R)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-dione |
| SMILES (Canonical) | CC1(C2CCC3(CC4=CCC5C(C(=O)CCC5(C4CCC3C2(CCC1=O)C)C)(C)C)C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C2)(CCC(=O)C3(C)C)C |
| InChI | InChI=1S/C30H46O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h8,20-23H,9-18H2,1-7H3/t20-,21-,22-,23-,28-,29+,30-/m0/s1 |
| InChI Key | VZPCWSKCBLYYSO-WFHLZTHJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O2 |
| Molecular Weight | 438.70 g/mol |
| Exact Mass | 438.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 6.90 |
| (4aR,6aS,9aR,13aR,13bS,15aS,15bR)-4a,5,6,6a,7,9,9a,10,12,13,13a,13b,14,15,15a,15b-Hexadecahydro-4,4,6a,10,10,13a,15b-heptamethyl-1H-cyclohepta[1,2-a:5,4-a']dinaphthalene-3,11(2H,4H)-dione |
| 1449-07-6 |
![2D Structure of (4aR,6aS,9aR,13aR,13bS,15aS,15bR)-4a,5,6,6a,7,9,9a,10,12,13,13a,13b,14,15,15a,15b-Hexadecahydro-4,4,6a,10,10,13a,15b-heptamethyl-1H-cyclohepta[1,2-a:5,4-a']dinaphthalene-3,11(2H,4H)-dione](https://plantaedb.com/storage/docs/compounds/2023/11/18788c50-86af-11ee-9fda-93379ea7fee9.jpg "2D Structure of (4aR,6aS,9aR,13aR,13bS,15aS,15bR)-4a,5,6,6a,7,9,9a,10,12,13,13a,13b,14,15,15a,15b-Hexadecahydro-4,4,6a,10,10,13a,15b-heptamethyl-1H-cyclohepta[1,2-a:5,4-a']dinaphthalene-3,11(2H,4H)-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 96.95% | 85.30% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.30% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.79% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.48% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.64% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.41% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.85% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.56% | 91.11% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 85.19% | 88.84% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.58% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.24% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.21% | 98.95% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.99% | 92.97% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.78% | 93.04% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.65% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.58% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.45% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.33% | 82.69% |
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.
| Abies spectabilis |
| Picea jezoensis |
| PubChem | 21591967 |
| LOTUS | LTS0073867 |
| wikiData | Q105299910 |