chlorantene D

Details

• Internal ID: 5ae0ede1-5cf6-43cd-b327-7d867eef38f3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: (8R,8aR)-8-hydroxy-3,5,8a-trimethyl-8,9-dihydro-7H-benzo[f][1]benzofuran-4,6-dione
• SMILES (Canonical): CC1=COC2=C1C(=O)C3=C(C(=O)CC(C3(C2)C)O)C
• SMILES (Isomeric): CC1=COC2=C1C(=O)C3=C(C(=O)C[C@H]([C@@]3(C2)C)O)C
• InChI: InChI=1S/C15H16O4/c1-7-6-19-10-5-15(3)11(17)4-9(16)8(2)13(15)14(18)12(7)10/h6,11,17H,4-5H2,1-3H3/t11-,15+/m1/s1
• InChI Key: FMBVVKHYOPPYEC-ABAIWWIYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 67.50 Ų
• XlogP: 1.30

Synonyms

• CHEMBL456139

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
CHEMBL2581	P07339	Cathepsin D	94.37%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.89%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.84%	89.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.02%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.69%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.35%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.96%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.14%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.59%	96.21%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.64%	96.77%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.58%	93.04%

Plants that contains it

• Chloranthus multistachys
• Chloranthus serratus

Cross-Links

• PubChem: 25147590
• LOTUS: LTS0083435
• wikiData: Q104997672