4-epi-Abietal

Details

• Internal ID: 7447a2cf-3fee-4b29-a126-793b673eaf8c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1R,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbaldehyde
• SMILES (Canonical): CC(C)C1=CC2=CCC3C(CCCC3(C2CC1)C)(C)C=O
• SMILES (Isomeric): CC(C)C1=CC2=CCC3[C@](CCC[C@@]3(C2CC1)C)(C)C=O
• InChI: InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12-14,17-18H,5-6,8-11H2,1-4H3/t17?,18?,19-,20+/m0/s1
• InChI Key: HOFSYSONRIGEAC-GHBBCFCZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O
• Molecular Weight: 286.50 g/mol
• Exact Mass: 286.229665576 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 4.70

Synonyms

• HOFSYSONRIGEAC-GHBBCFCZSA-N

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	94.29%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.00%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.46%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.04%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.38%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.98%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.35%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.06%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.19%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	83.85%	83.82%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.04%	93.56%

Plants that contains it

• Juniperus excelsa
• Juniperus sabina
• Thuja occidentalis

Cross-Links

• PubChem: 6427962
• LOTUS: LTS0099237
• wikiData: Q105031256