Fruticulin A

Details

• Internal ID: af9ea198-84fc-4316-b768-65cd18d7ccd6
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 7-hydroxy-14-methoxy-12-methyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(11),2,6,8,12,14-hexaene-4,5-dione
• SMILES (Canonical): CC1=CC(=CC2=C1CC=C3C(=C2)C(=O)C(=O)C(=C3O)C(C)C)OC
• SMILES (Isomeric): CC1=CC(=CC2=C1CC=C3C(=C2)C(=O)C(=O)C(=C3O)C(C)C)OC
• InChI: InChI=1S/C20H20O4/c1-10(2)17-18(21)15-6-5-14-11(3)7-13(24-4)8-12(14)9-16(15)19(22)20(17)23/h6-10,21H,5H2,1-4H3
• InChI Key: NZMUXZBQDVLKSD-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₄
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.13615911 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.20

Synonyms

• 106664-40-8
• FYS7RQN2Q8
• UNII-FYS7RQN2Q8
• NSC625555
• NSC 625555
• 3-Hydroxy-2-isopropyl-7-methoxy-9-methyl-1H-dibenzo(a,d)cycloheptene-1,4(10H)-dione
• NSC-625555
• Fruticuline A
• 3-Hydroxy-2-isopropyl-7-methoxy-9-methyl-1H-dibenzo[a,d]cycloheptene-1,4(10H)-dione
• DTXSID80910072
• {1H-Dibenzo[a,d]cycloheptene-1,4(10H)-dione,} 3-hydroxy-7-methoxy-9-methyl-2-(1-methylethyl)-
• 1H-Dibenzo[a,4(10H)-dione, 3-hydroxy-7-methoxy-9-methyl-2-(1-methylethyl)-
• 2-hydroxy-3-isopropyl-9-methoxy-7-methyl-6H-dibenzo[[?],[?]][7]annulene-1,4-dione
• 3-Hydroxy-7-methoxy-9-methyl-2-(propan-2-yl)-1H-dibenzo[a,d][7]annulene-1,4(10H)-dione
• 1H-DIBENZO(A,D)CYCLOHEPTENE-1,4(10H)-DIONE, 3-HYDROXY-7-METHOXY-9-METHYL-2-(1-METHYLETHYL)-

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	96.88%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.14%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.34%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.23%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.86%	93.40%
CHEMBL2535	P11166	Glucose transporter	91.52%	98.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.26%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.79%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.19%	85.14%
CHEMBL4208	P20618	Proteasome component C5	86.62%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.36%	91.07%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.84%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.12%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.93%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.04%	96.09%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.54%	93.65%
CHEMBL4581	P52732	Kinesin-like protein 1	80.47%	93.18%

Plants that contains it

• Salvia corrugata
• Salvia fruticulosa

Cross-Links

• PubChem: 362046
• LOTUS: LTS0121477
• wikiData: Q105188313