Podocarpic acid

Details

• Internal ID: fe45a2ce-b465-4933-90ff-e8aa046a5e9c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
• SMILES (Canonical): CC12CCCC(C1CCC3=C2C=C(C=C3)O)(C)C(=O)O
• SMILES (Isomeric): C[C@]12CCC[C@]([C@@H]1CCC3=C2C=C(C=C3)O)(C)C(=O)O
• InChI: InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1
• InChI Key: VJILEYKNALCDDV-OIISXLGYSA-N
• Popularity: 40 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₃
• Molecular Weight: 274.35 g/mol
• Exact Mass: 274.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 4.10

Synonyms

• 5947-49-9
• 12-hydroxypodocarpa-8,11,13-trien-16-oic acid
• (1S,4AS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-6-hydroxy-1,4a-dimethylphenanthrene-1-carboxylic acid
• CHEBI:8277
• CHEMBL421115
• (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
• 7K80G5Z96Y
• (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
• 1-Phenanthrenecarboxylic acid,1,2,3,4,4a,9,10,10a-octahydro-6-hydroxy-1,4a-dimethyl-,(1S,4aS,10aR)-
• EINECS 227-706-3
• NSC 231784
• Podocarpicacid
• UNII-7K80G5Z96Y
• Podocaric Acid
• podo-carpic acid
• NSC-231784
• Podocarpic acid, 98%
• TimTec1_001673
• PODOCARPIC ACID [MI]
• 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-6-hydroxy-1,4a-dimethyl-, (1S-(1alpha,4aalpha,10abeta))-
• SCHEMBL160062
• MEGxp0_001903
• ACon0_000057
• ACon1_002112
• DTXSID30878214
• HMS1538M01
• Podocarpa-8,11,13-trien-16-oic acid, 12-hydroxy- (VAN)
• HY-N2318
• BDBM50167696
• AKOS015893995
• CCG-208490
• CS-6114
• LMPR0104120002
• NCGC00142360-01
• NCGC00142360-02
• NCGC00142360-03
• (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-1,2,3,4,9,10,10a,4a-octahydrophenanthren ecarboxylic acid
• MS-23898
• C09171
• F85483
• BRD-K22269939-001-01-4
• BRD-K22269939-001-02-2
• Q27108028

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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	98.00%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	94.02%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.66%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.65%	95.56%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	89.11%	91.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.58%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.30%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	84.97%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.69%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.30%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.27%	92.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.96%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.65%	95.89%
CHEMBL233	P35372	Mu opioid receptor	80.86%	97.93%

Plants that contains it

• Dacrycarpus dacrydioides
• Falcatifolium taxoides
• Nageia wallichiana
• Podocarpus fasciculus
• Podocarpus totara

Cross-Links

• PubChem: 93017
• LOTUS: LTS0059347
• wikiData: Q27108028