rel-(1R,2E,4R,7E,11S,12R)-2,7,18-Dolabellatriene

Details

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Internal ID 0d3a94ed-9746-4291-bb69-dd642ad9666c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids
IUPAC Name (1R,3aR,4E,6R,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene
SMILES (Canonical) CC1CCC=C(CCC2C(CCC2(C=C1)C)C(=C)C)C
SMILES (Isomeric) C[C@@H]\1CC/C=C(/CC[C@H]2[C@@H](CC[C@@]2(/C=C1)C)C(=C)C)\C
InChI InChI=1S/C20H32/c1-15(2)18-12-14-20(5)13-11-17(4)8-6-7-16(3)9-10-19(18)20/h7,11,13,17-19H,1,6,8-10,12,14H2,2-5H3/b13-11+,16-7+/t17-,18+,19+,20+/m1/s1
InChI Key DQSHCYDPVQKJSC-IAGGUBJBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H32
Molecular Weight 272.50 g/mol
Exact Mass 272.250401021 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 7.10

Synonyms

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rel-(1R,2E,4R,7E,11S,12R)-2,7,18-Dolabellatriene

2D Structure

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2D Structure of rel-(1R,2E,4R,7E,11S,12R)-2,7,18-Dolabellatriene

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 98.65% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.62% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 93.74% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.41% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.56% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.18% 97.09%
CHEMBL1871 P10275 Androgen Receptor 85.88% 96.43%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.78% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.78% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.59% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.26% 92.94%
CHEMBL2581 P07339 Cathepsin D 83.14% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.95% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.69% 93.40%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.45% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 51040259
LOTUS LTS0072611
wikiData Q27138299