Smardaesidin F

Details

• Internal ID: dd187c00-6c91-40e6-a9f0-0173b636ffda
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: (2S,4aS,10R,10aR)-2-ethenyl-4a,10,10a-trihydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one
• SMILES (Canonical): CC1(CCCC2=C1C(=O)C(C3(C2(CCC(C3)(C)C=C)O)O)O)C
• SMILES (Isomeric): C[C@@]1(CC[C@@]2(C3=C(C(=O)[C@@H]([C@@]2(C1)O)O)C(CCC3)(C)C)O)C=C
• InChI: InChI=1S/C19H28O4/c1-5-17(4)9-10-18(22)12-7-6-8-16(2,3)13(12)14(20)15(21)19(18,23)11-17/h5,15,21-23H,1,6-11H2,2-4H3/t15-,17-,18-,19+/m0/s1
• InChI Key: SLJLRTXXPOAPDF-DSLXNQLJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₄
• Molecular Weight: 320.40 g/mol
• Exact Mass: 320.19875937 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 2.00

Synonyms

• CHEBI:69492
• Q27137831

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	97.84%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.09%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.82%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.87%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	92.84%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.98%	96.09%
CHEMBL1902	P62942	FK506-binding protein 1A	87.87%	97.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.96%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.14%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.98%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.45%	95.89%
CHEMBL1977	P11473	Vitamin D receptor	81.36%	99.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.14%	89.00%

Plants that contains it

• Ceratodon purpureus

Cross-Links

• PubChem: 56599465
• LOTUS: LTS0205252
• wikiData: Q27137831