Spiranthol A

Details

• Internal ID: 567bb31b-48c6-4ce3-8336-c4de7e847b96
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: 7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol
• SMILES (Canonical): CC(=CCC1=C(C=CC2=C1CCC3=C2C(=CC(=C3)OC)O)O)C
• SMILES (Isomeric): CC(=CCC1=C(C=CC2=C1CCC3=C2C(=CC(=C3)OC)O)O)C
• InChI: InChI=1S/C20H22O3/c1-12(2)4-6-16-15-7-5-13-10-14(23-3)11-19(22)20(13)17(15)8-9-18(16)21/h4,8-11,21-22H,5-7H2,1-3H3
• InChI Key: RXGNSLYFKVUHDD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₃
• Molecular Weight: 310.40 g/mol
• Exact Mass: 310.15689456 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 5.00

Synonyms

• 126192-35-6
• 7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol
• FS-8060

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	99.59%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.16%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.03%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.05%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.99%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.45%	95.56%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	91.19%	92.68%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	90.85%	91.79%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.63%	99.15%
CHEMBL4208	P20618	Proteasome component C5	88.76%	90.00%
CHEMBL226	P30542	Adenosine A1 receptor	87.62%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.52%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.18%	86.33%
CHEMBL1929	P47989	Xanthine dehydrogenase	87.11%	96.12%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.40%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	85.34%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.07%	95.89%
CHEMBL240	Q12809	HERG	84.42%	89.76%
CHEMBL2535	P11166	Glucose transporter	83.98%	98.75%
CHEMBL242	Q92731	Estrogen receptor beta	81.70%	98.35%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.21%	96.95%
CHEMBL2056	P21728	Dopamine D1 receptor	81.11%	91.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.80%	91.07%

Plants that contains it

• Spiranthes sinensis
• Spiranthes vernalis

Cross-Links

• PubChem: 10018282
• LOTUS: LTS0084157
• wikiData: Q105247019