adenostin A

Details

• Internal ID: ae5d86e6-13dd-42da-b8b4-dff9a84ae556
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: (5S)-2-[[(5S)-9-hydroxy-3,5-dimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-yl]methyl]-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-ol
• SMILES (Canonical): CC1CCCC2=C1C(=C3C(=C(OC3=C2O)CC4=C5C(=COC5=C(C6=C4C(CCC6)C)O)C)C)C
• SMILES (Isomeric): C[C@H]1CCCC2=C1C(=C3C(=C(OC3=C2O)CC4=C5C(=COC5=C(C6=C4[C@H](CCC6)C)O)C)C)C
• InChI: InChI=1S/C30H34O4/c1-14-8-6-10-19-23(14)18(5)26-17(4)22(34-30(26)28(19)32)12-21-24-15(2)9-7-11-20(24)27(31)29-25(21)16(3)13-33-29/h13-15,31-32H,6-12H2,1-5H3/t14-,15-/m0/s1
• InChI Key: YAJPEVBXCVNKQK-GJZGRUSLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₄O₄
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.24570956 g/mol
• Topological Polar Surface Area (TPSA): 66.70 Ų
• XlogP: 8.50

Synonyms

• CHEMBL478571

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	97.90%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.10%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.41%	89.00%
CHEMBL2581	P07339	Cathepsin D	88.42%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.50%	93.04%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.87%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.34%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.15%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.11%	95.56%

Plants that contains it

• Ligularia virgaurea
• Psacalium radulifolium

Cross-Links

• PubChem: 44584742
• LOTUS: LTS0237397
• wikiData: Q105345426