9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic Acid

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	5caf959d-07ba-4296-bfb7-5b1ed3c0e686
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name	9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILES (Canonical)	CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2O)(C)C(=O)O)C
SMILES (Isomeric)	CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2O)(C)C(=O)O)C
InChI	InChI=1S/C20H28O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,16-17,21H,5,8-9,11H2,1-4H3,(H,22,23)
InChI Key	GPFVBJYXFRIOFB-UHFFFAOYSA-N
Popularity	3 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₈O₃
Molecular Weight	316.40 g/mol
Exact Mass	316.20384475 g/mol
Topological Polar Surface Area (TPSA)	57.50 Å²
XlogP	4.30

Synonyms

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CHEBI:182923

AKOS040737347

NCGC00380719-01

9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic Acid

NCGC00380719-01_C20H28O3_7-Hydroxyabieta-8,11,13-trien-18-oic acid

2D Structure

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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	96.73%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.45%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.93%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.51%	90.71%
CHEMBL2581	P07339	Cathepsin D	91.16%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.51%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.96%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.10%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	85.12%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.15%	86.33%
CHEMBL4208	P20618	Proteasome component C5	81.40%	90.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.75%	89.62%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	80.49%	95.71%
CHEMBL284	P27487	Dipeptidyl peptidase IV	80.26%	95.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.00%	89.00%

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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