4beta-Carboxy-19-nortotarol

Details

• Internal ID: 5df963e1-cae3-47b8-8c3a-8745146501f9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1S,4aS,10aR)-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
• SMILES (Canonical): CC(C)C1=C(C=CC2=C1CCC3C2(CCCC3(C)C(=O)O)C)O
• SMILES (Isomeric): CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)O)C)O
• InChI: InChI=1S/C20H28O3/c1-12(2)17-13-6-9-16-19(3,14(13)7-8-15(17)21)10-5-11-20(16,4)18(22)23/h7-8,12,16,21H,5-6,9-11H2,1-4H3,(H,22,23)/t16-,19-,20+/m1/s1
• InChI Key: ODFSGGBGOKCJFA-AHRSYUTCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 5.20

Synonyms

• 55102-39-1
• (1S,4aS,10aR)-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
• CHEMBL517672
• AKOS040761158
• FS-8722

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	98.54%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.74%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.52%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.49%	99.15%
CHEMBL2581	P07339	Cathepsin D	90.94%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.08%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.56%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.60%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	86.01%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.40%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.75%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.13%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.63%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	81.35%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.49%	97.09%

Plants that contains it

• Nageia nagi
• Podocarpus macrophyllus
• Podocarpus neriifolius

Cross-Links

• PubChem: 15694359
• LOTUS: LTS0086678
• wikiData: Q105189822