(1R,2S,5S,8R,9S,11R,15S,18R)-9,15,18-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
Internal ID | 0eae4ed2-f0a7-4c65-b78b-8b8f13112a88 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
IUPAC Name | (1R,2S,5S,8R,9S,11R,15S,18R)-9,15,18-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
SMILES (Canonical) | CC1(CCC(C23C1CC(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)C |
SMILES (Isomeric) | CC1(CC[C@@H]([C@]23[C@@H]1C[C@@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)C |
InChI | InChI=1S/C20H28O5/c1-10-11-4-5-12-18-9-25-19(24,20(12,15(10)22)16(11)23)8-13(18)17(2,3)7-6-14(18)21/h11-14,16,21,23-24H,1,4-9H2,2-3H3/t11-,12-,13+,14-,16+,18-,19-,20-/m0/s1 |
InChI Key | VPZCKRKZFRCZMX-KLQXUPCOSA-N |
Popularity | 3 references in papers |
Molecular Formula | C20H28O5 |
Molecular Weight | 348.40 g/mol |
Exact Mass | 348.19367399 g/mol |
Topological Polar Surface Area (TPSA) | 87.00 Ų |
XlogP | 1.10 |
There are no found synonyms. |
![2D Structure of (1R,2S,5S,8R,9S,11R,15S,18R)-9,15,18-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one 2D Structure of (1R,2S,5S,8R,9S,11R,15S,18R)-9,15,18-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one](https://plantaedb.com/storage/docs/compounds/2023/07/7d252580-25cb-11ee-8866-3d4148ecbd23.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.04% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.64% | 97.09% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.96% | 96.38% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.98% | 94.45% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.40% | 97.25% |
CHEMBL2581 | P07339 | Cathepsin D | 87.75% | 98.95% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.45% | 100.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.17% | 94.75% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.96% | 96.77% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.96% | 92.94% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.69% | 95.89% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.28% | 96.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.17% | 85.14% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.16% | 95.38% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.12% | 95.56% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.66% | 93.04% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.18% | 89.00% |
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.
Isodon excisus |
Isodon japonicus |
PubChem | 10315734 |
NPASS | NPC475803 |
ChEMBL | CHEMBL516482 |
LOTUS | LTS0038864 |
wikiData | Q105291110 |