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(4S,4aR,4bS,5S,7R,8aS,10S,10aS)-4,5,10-trihydroxy-1,1-dimethyl-9-oxo-7-(3-oxoprop-1-en-2-yl)-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthrene-4a-carbaldehyde

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 c01dae75-a396-4a01-8ea4-73798e07afe5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (4S,4aR,4bS,5S,7R,8aS,10S,10aS)-4,5,10-trihydroxy-1,1-dimethyl-9-oxo-7-(3-oxoprop-1-en-2-yl)-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthrene-4a-carbaldehyde
SMILES (Canonical) CC1(CCC(C2(C1C(C(=O)C3C2C(CC(C3)C(=C)C=O)O)O)C=O)O)C
SMILES (Isomeric) CC1(CC[C@@H]([C@@]2([C@H]1[C@@H](C(=O)[C@@H]3[C@@H]2[C@H](C[C@@H](C3)C(=C)C=O)O)O)C=O)O)C
InChI InChI=1S/C20H28O6/c1-10(8-21)11-6-12-15(13(23)7-11)20(9-22)14(24)4-5-19(2,3)18(20)17(26)16(12)25/h8-9,11-15,17-18,23-24,26H,1,4-7H2,2-3H3/t11-,12+,13+,14+,15-,17-,18+,20+/m1/s1
InChI Key BBLXJVHZXQWCBK-UJHCRNOJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H28O6
Molecular Weight 364.40 g/mol
Exact Mass 364.18858861 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 0.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4S,4aR,4bS,5S,7R,8aS,10S,10aS)-4,5,10-trihydroxy-1,1-dimethyl-9-oxo-7-(3-oxoprop-1-en-2-yl)-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthrene-4a-carbaldehyde

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.37% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.49% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 90.22% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.26% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.67% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.12% 82.69%
CHEMBL2581 P07339 Cathepsin D 87.93% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.32% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.39% 95.89%
CHEMBL1871 P10275 Androgen Receptor 84.13% 96.43%
CHEMBL1937 Q92769 Histone deacetylase 2 82.02% 94.75%

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.
Isodon rubescens

Cross-Links

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PubChem 101342827
LOTUS LTS0220285
wikiData Q104922839