(1R,2S,5S,8R,9S,10S,11S,12S,18R)-9,10,18-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-12-carbaldehyde

Details

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Internal ID 37b733a8-c807-4aa8-822b-8bfe1ba929b3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name (1R,2S,5S,8R,9S,10S,11S,12S,18R)-9,10,18-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-12-carbaldehyde
SMILES (Canonical) CC1(CCCC23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)C=O
SMILES (Isomeric) C[C@@]1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)C=O
InChI InChI=1S/C20H26O6/c1-10-11-4-5-12-18-7-3-6-17(2,8-21)13(18)16(24)20(25,26-9-18)19(12,14(10)22)15(11)23/h8,11-13,15-16,23-25H,1,3-7,9H2,2H3/t11-,12-,13+,15+,16-,17+,18+,19-,20+/m0/s1
InChI Key KWUSDDQPYFRBOH-NNCBBUSBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H26O6
Molecular Weight 362.40 g/mol
Exact Mass 362.17293854 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP -0.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2S,5S,8R,9S,10S,11S,12S,18R)-9,10,18-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-12-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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 97.84% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.06% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.52% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.68% 95.56%
CHEMBL2581 P07339 Cathepsin D 90.55% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.62% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.10% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.67% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.37% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 83.32% 91.19%
CHEMBL1902 P62942 FK506-binding protein 1A 83.29% 97.05%
CHEMBL3012 Q13946 Phosphodiesterase 7A 83.17% 99.29%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.57% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.38% 93.00%
CHEMBL259 P32245 Melanocortin receptor 4 81.51% 95.38%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.33% 93.40%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.15% 93.04%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.64% 95.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.54% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.14% 82.69%

Plants that contains it

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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.
Isodon parvifolius

Cross-Links

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PubChem 163020148
LOTUS LTS0127267
wikiData Q105302302