Salvinone

Details

• Internal ID: cb32923e-035d-4d1b-8edf-426b5284cd56
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 1-(3-hydroxy-8,8-dimethyl-6,7-dihydro-5H-phenanthren-2-yl)ethanone
• SMILES (Canonical): CC(=O)C1=C(C=C2C3=C(C=CC2=C1)C(CCC3)(C)C)O
• SMILES (Isomeric): CC(=O)C1=C(C=C2C3=C(C=CC2=C1)C(CCC3)(C)C)O
• InChI: InChI=1S/C18H20O2/c1-11(19)14-9-12-6-7-16-13(15(12)10-17(14)20)5-4-8-18(16,2)3/h6-7,9-10,20H,4-5,8H2,1-3H3
• InChI Key: ABHIZICAJIIGDO-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₂
• Molecular Weight: 268.30 g/mol
• Exact Mass: 268.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.30

Synonyms

• 124681-15-8
• 1-(3-hydroxy-8,8-dimethyl-6,7-dihydro-5H-phenanthren-2-yl)ethanone
• 12-Hydroxy-16-oxo-20-nor-5(10),6,8,11,13-abietapentaene
• DTXSID20154458
• Ethanone, 1-(5,6,7,8-tetrahydro-3-hydroxy-8,8-dimethyl-2-phenanthrenyl)-
• RefChem:931203
• DTXCID7076949
• 1-(3-HYDROXY-8,8-DIMETHYL-5,6,7,8-TETRAHYDROPHENANTHREN-2-YL)ETHAN-1-ONE
• orb1738334
• SCHEMBL29814338
• HY-120451
• CS-0078039
• InChI=1/C18H20O2/c1-11(19)14-9-12-6-7-16-13(15(12)10-17(14)20)5-4-8-18(16,2)3/h6-7,9-10,20H,4-5,8H2,1-3H

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	99.70%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.55%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.63%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.01%	95.56%
CHEMBL2535	P11166	Glucose transporter	87.68%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.95%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.03%	98.95%
CHEMBL4208	P20618	Proteasome component C5	84.21%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.14%	99.15%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.46%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.32%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.16%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.03%	92.62%
CHEMBL1870	P28702	Retinoid X receptor beta	82.02%	95.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.97%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.07%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.44%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.24%	99.23%

Plants that contains it

• Salvia miltiorrhiza

Cross-Links

• PubChem: 130233
• NPASS: NPC115435
• LOTUS: LTS0180808
• wikiData: Q83021712