CID 10220146

Details

• Internal ID: ee093766-fd71-4148-a41f-b0119fe49964
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• SMILES (Canonical): CC(=O)C=C=C1C(CC(CC1(C)O)O)(C)C
• SMILES (Isomeric): CC(=O)C=C=C1C(CC(CC1(C)O)O)(C)C
• InChI: InChI=1S/C13H20O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,10,15-16H,7-8H2,1-4H3
• InChI Key: QMXLZUOHZGYGDY-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₃
• Molecular Weight: 224.30 g/mol
• Exact Mass: 224.14124450 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 0.00

Synonyms

• 41703-38-2
• SCHEMBL9779205
• AKOS040762618
• 3,5-Dihydroxy-6,7-megastigmadien-9-one

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	95.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.22%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	87.64%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.34%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	83.55%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.38%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.76%	89.00%
CHEMBL2581	P07339	Cathepsin D	82.40%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.58%	95.56%

Plants that contains it

• Chenopodium album
• Edgeworthia chrysantha
• Epimedium sagittatum
• Eupatorium fortunei
• Inula japonica
• Schisandra sphenanthera
• Sedum sarmentosum
• Viburnum dilatatum
• Vitis vinifera

Cross-Links

• PubChem: 10220146
• LOTUS: LTS0273775
• wikiData: Q105224231