Lancerodiol P-Methoxybenzoate

Details

• Internal ID: c1f82299-5316-448e-9d0c-2553c9dfc941
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] 4-methoxybenzoate
• SMILES (Canonical): CC1=CC(C2C(CCC2(C(C)C)O)(CC1=O)C)OC(=O)C3=CC=C(C=C3)OC
• SMILES (Isomeric): CC1=C[C@@H]([C@@H]2[C@](CC[C@]2(C(C)C)O)(CC1=O)C)OC(=O)C3=CC=C(C=C3)OC
• InChI: InChI=1S/C23H30O5/c1-14(2)23(26)11-10-22(4)13-18(24)15(3)12-19(20(22)23)28-21(25)16-6-8-17(27-5)9-7-16/h6-9,12,14,19-20,26H,10-11,13H2,1-5H3/t19-,20+,22+,23+/m0/s1
• InChI Key: YHRPDPXNYVRMMK-KKSHJYNMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₀O₅
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.20932405 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 3.90

Synonyms

• CHEMBL1836965

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
CHEMBL221	P23219	Cyclooxygenase-1	97.21%	90.17%
CHEMBL4208	P20618	Proteasome component C5	96.20%	90.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.36%	93.99%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.99%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.94%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.23%	96.77%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.14%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.08%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.52%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.88%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.85%	98.95%
CHEMBL1907	P15144	Aminopeptidase N	86.75%	93.31%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.82%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.73%	86.33%
CHEMBL2535	P11166	Glucose transporter	85.19%	98.75%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	84.37%	94.97%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.60%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	82.98%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.75%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.13%	94.00%
CHEMBL4072	P07858	Cathepsin B	80.63%	93.67%

Plants that contains it

• Ferula vesceritensis

Cross-Links

• PubChem: 56662345
• LOTUS: LTS0039585
• wikiData: Q105348571