Lagascatriol

Details

• Internal ID: eb5268a1-5598-42f1-84bb-a6fd6b3852d1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1R)-1-[(2R,4R,4aS,4bS,10aS)-4-hydroxy-2,4a,8,8-tetramethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol
• SMILES (Canonical): CC1(CCCC2C1=CCC3C2(C(CC(C3)(C)C(CO)O)O)C)C
• SMILES (Isomeric): C[C@]1(C[C@@H]2CC=C3[C@@H]([C@]2([C@@H](C1)O)C)CCCC3(C)C)[C@H](CO)O
• InChI: InChI=1S/C20H34O3/c1-18(2)9-5-6-15-14(18)8-7-13-10-19(3,17(23)12-21)11-16(22)20(13,15)4/h8,13,15-17,21-23H,5-7,9-12H2,1-4H3/t13-,15-,16+,17-,19+,20-/m0/s1
• InChI Key: KZDCDGQWLAGDOY-FUALLXEGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₃
• Molecular Weight: 322.50 g/mol
• Exact Mass: 322.25079494 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.40

Synonyms

• CHEMBL2180482
• (1R)-1-[(2R,4R,4aS,4bS,10aS)-4-hydroxy-2,4a,8,8-tetramethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.59%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.81%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.69%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.88%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	90.57%	90.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.06%	92.62%
CHEMBL2581	P07339	Cathepsin D	86.71%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.11%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.85%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	84.49%	95.93%
CHEMBL4040	P28482	MAP kinase ERK2	84.33%	83.82%
CHEMBL1937	Q92769	Histone deacetylase 2	81.89%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.43%	82.69%

Plants that contains it

• Sideritis pusilla

Cross-Links

• PubChem: 10448831
• LOTUS: LTS0239526
• wikiData: Q104392861