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(3S,4aR,6aR,6aR,6bR,8S,8aS,10R,12S,12aR,14aR,14bR)-10-hydroperoxy-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,8-diol

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 a05a89cb-c036-4f23-89f7-5907b4b5c5a7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3S,4aR,6aR,6aR,6bR,8S,8aS,10R,12S,12aR,14aR,14bR)-10-hydroperoxy-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,8-diol
SMILES (Canonical) CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC(C1=C)OO)C)O)C)C)(C)C)O)C
SMILES (Isomeric) C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]([C@]2(C[C@H](C1=C)OO)C)O)C)C)(C)C)O)C
InChI InChI=1S/C30H50O4/c1-17-18(2)25-19-9-10-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,7)30(19,8)16-24(32)28(25,6)15-20(17)34-33/h18-25,31-33H,1,9-16H2,2-8H3/t18-,19-,20-,21+,22-,23+,24+,25-,27+,28-,29-,30-/m1/s1
InChI Key NOPDNDHQMGCGJR-CLDAMYHWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O4
Molecular Weight 474.70 g/mol
Exact Mass 474.37091007 g/mol
Topological Polar Surface Area (TPSA) 69.90 Ų
XlogP 6.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,4aR,6aR,6aR,6bR,8S,8aS,10R,12S,12aR,14aR,14bR)-10-hydroperoxy-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,8-diol

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
CHEMBL241 Q14432 Phosphodiesterase 3A 92.94% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.59% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.87% 96.61%
CHEMBL1937 Q92769 Histone deacetylase 2 88.46% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.00% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.47% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.38% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 87.08% 97.79%
CHEMBL1871 P10275 Androgen Receptor 86.62% 96.43%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.36% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.33% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.93% 91.11%
CHEMBL2581 P07339 Cathepsin D 83.31% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.13% 97.25%

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.
Arnica montana

Cross-Links

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PubChem 102078086
LOTUS LTS0230197
wikiData Q105182688