(1S,2S,4aR,6R,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,2,6,7-tetrol

Details

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Internal ID d275eaaa-18dd-4286-b77d-65791395d0ef
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
IUPAC Name (1S,2S,4aR,6R,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,2,6,7-tetrol
SMILES (Canonical) CC(=C)C1(CC2C(CCC(C2(C)O)O)(CC1O)C)O
SMILES (Isomeric) CC(=C)[C@@]1(C[C@@H]2[C@](CC[C@@H]([C@@]2(C)O)O)(C[C@H]1O)C)O
InChI InChI=1S/C15H26O4/c1-9(2)15(19)7-10-13(3,8-12(15)17)6-5-11(16)14(10,4)18/h10-12,16-19H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14+,15-/m1/s1
InChI Key FKXMJDXYVBQZKU-ZAQNNHEOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H26O4
Molecular Weight 270.36 g/mol
Exact Mass 270.18310931 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 0.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,4aR,6R,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,2,6,7-tetrol

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
CHEMBL221 P23219 Cyclooxygenase-1 93.36% 90.17%
CHEMBL259 P32245 Melanocortin receptor 4 90.75% 95.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.89% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.67% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.99% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.33% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.47% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.30% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.20% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.96% 82.69%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.66% 95.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.01% 96.38%

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.
Tessaria integrifolia

Cross-Links

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PubChem 10801997
LOTUS LTS0130973
wikiData Q104996866