9,10,15,18-Tetrahydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one

Details

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Internal ID 4a6e4b7d-151a-424e-8f0b-d651648c51e9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name 9,10,15,18-tetrahydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
SMILES (Canonical) CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)CO
SMILES (Isomeric) CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)CO
InChI InChI=1S/C20H28O7/c1-9-10-3-4-11-18-8-27-20(26,19(11,14(9)23)15(10)24)16(25)13(18)17(2,7-21)6-5-12(18)22/h10-13,15-16,21-22,24-26H,1,3-8H2,2H3
InChI Key FZOFIVYXNKRMRA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H28O7
Molecular Weight 380.40 g/mol
Exact Mass 380.18350323 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP -1.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9,10,15,18-Tetrahydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.44% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.59% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.52% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.45% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.38% 96.61%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.54% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.38% 94.45%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.72% 93.04%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.51% 96.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.81% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.87% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 82.34% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.82% 95.89%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 80.96% 90.48%
CHEMBL1937 Q92769 Histone deacetylase 2 80.53% 94.75%
CHEMBL1871 P10275 Androgen Receptor 80.46% 96.43%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.01% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.00% 95.56%

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 73028758
LOTUS LTS0070716
wikiData Q105005068