(2S,4R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol

Details

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Internal ID 7ba7fbaa-7d72-4a1e-93fd-a8547989cac4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
IUPAC Name (2S,4R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
SMILES (Canonical) CC1(CCCC2(C1CC(C(=C)C2CCC3=COC=C3)O)C)C
SMILES (Isomeric) C[C@]12CCCC([C@H]1C[C@@H](C(=C)[C@@H]2CCC3=COC=C3)O)(C)C
InChI InChI=1S/C20H30O2/c1-14-16(7-6-15-8-11-22-13-15)20(4)10-5-9-19(2,3)18(20)12-17(14)21/h8,11,13,16-18,21H,1,5-7,9-10,12H2,2-4H3/t16-,17-,18+,20+/m0/s1
InChI Key ORNXHPOXIVQOKU-PNYFIKQUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H30O2
Molecular Weight 302.50 g/mol
Exact Mass 302.224580195 g/mol
Topological Polar Surface Area (TPSA) 33.40 Ų
XlogP 5.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,4R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol

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 96.40% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.61% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.50% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.35% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 90.09% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.44% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.11% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 88.53% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.70% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.83% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.95% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 80.60% 97.79%

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.
Acritopappus morii
Austroeupatorium chaparense

Cross-Links

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PubChem 163026067
LOTUS LTS0087100
wikiData Q105198061