Sphaeropsidin F

Details

• Internal ID: ddc144c0-ffb3-4afd-8215-2d24d9ecfd77
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: (4R,4aR,4bR,7R,9S,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-4,4b,9,10-tetrol
• SMILES (Canonical): CC1(CCC(C2(C1C(C(C3=CC(CCC32O)(C)C=C)O)O)C)O)C
• SMILES (Isomeric): C[C@@]1(CC[C@]2(C(=C1)[C@@H]([C@@H]([C@@H]3[C@@]2([C@@H](CCC3(C)C)O)C)O)O)O)C=C
• InChI: InChI=1S/C20H32O4/c1-6-18(4)9-10-20(24)12(11-18)14(22)15(23)16-17(2,3)8-7-13(21)19(16,20)5/h6,11,13-16,21-24H,1,7-10H2,2-5H3/t13-,14+,15+,16+,18+,19+,20-/m1/s1
• InChI Key: MDMNBGISPKQWRE-KNEKMNIZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₄
• Molecular Weight: 336.50 g/mol
• Exact Mass: 336.23005950 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 1.80

Synonyms

• CHEBI:69498
• Q27137838
• (4R,4aR,4bR,7R,9S,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-4,4b,9,10-tetrol

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.42%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.99%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	89.50%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.89%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.69%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.22%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.95%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.37%	97.25%

Plants that contains it

• Ceratodon purpureus

Cross-Links

• PubChem: 10925744
• LOTUS: LTS0026034
• wikiData: Q27137838