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Spirocurcasone

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 244d5aa1-266e-482b-a777-7e503ecb3120
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (1S,4aS,5R,8aR)-2',3-dimethyl-8-methylidene-5-prop-1-en-2-ylspiro[5,6,7,8a-tetrahydro-4aH-naphthalene-1,5'-cyclopent-2-ene]-1',2-dione
SMILES (Canonical) CC1=CCC2(C1=O)C3C(C=C(C2=O)C)C(CCC3=C)C(=C)C
SMILES (Isomeric) CC1=CC[C@@]2(C1=O)[C@@H]3[C@@H](C=C(C2=O)C)[C@@H](CCC3=C)C(=C)C
InChI InChI=1S/C20H24O2/c1-11(2)15-7-6-12(3)17-16(15)10-14(5)19(22)20(17)9-8-13(4)18(20)21/h8,10,15-17H,1,3,6-7,9H2,2,4-5H3/t15-,16-,17-,20-/m0/s1
InChI Key FORLYQGDAZRKBL-BOSXTWCSSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C20H24O2
Molecular Weight 296.40 g/mol
Exact Mass 296.177630004 g/mol
Topological Polar Surface Area (TPSA) 34.10 Ų
XlogP 4.10

Synonyms

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(-)-Spirocurcasone
Spirocurcasone [MI]
O275I1O4IV
(1S,4'As,5'R,8'ar)-4'a,5',6',7',8',8'a-hexahydro-3,3'-dimethyl-8'-methylene-5'-(1-methylethenyl)spiro(3-cyclopentene-1,1'(2'H)-naphthalene)-2,2'-dione
1260230-56-5
Spiro(3-cyclopentene-1,1'(2'H)-naphthalene)-2,2'-dione, 4'a,5',6',7',8',8'a-hexahydro-3,3'-dimethyl-8'-methylene-5'-(1-methylethenyl)-, (1S,4'as,5'R,8'ar)-
UNII-O275I1O4IV

2D Structure

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2D Structure of Spirocurcasone

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 92.20% 91.11%
CHEMBL2581 P07339 Cathepsin D 91.43% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.06% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.86% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.16% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 86.46% 94.75%
CHEMBL1871 P10275 Androgen Receptor 85.88% 96.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.26% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.83% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.46% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.10% 99.23%

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.
Jatropha curcas

Cross-Links

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PubChem 51002627
LOTUS LTS0188823
wikiData Q104998907