8-Ethyl-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydrophenanthrene

Details

• Internal ID: 96e2b7a6-2deb-4db4-adac-6eddee44d5f9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 8-ethyl-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydrophenanthrene
• SMILES (Canonical): CCC1=C(C=CC2=C1CCC3C2(CC=CC3(C)C)C)C
• SMILES (Isomeric): CCC1=C(C=CC2=C1CCC3C2(CC=CC3(C)C)C)C
• InChI: InChI=1S/C20H28/c1-6-15-14(2)8-10-17-16(15)9-11-18-19(3,4)12-7-13-20(17,18)5/h7-8,10,12,18H,6,9,11,13H2,1-5H3
• InChI Key: ZXQNKMAHWBGRNM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈
• Molecular Weight: 268.40 g/mol
• Exact Mass: 268.219100893 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 6.50

Synonyms

There are no found synonyms.

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
CHEMBL240	Q12809	HERG	96.05%	89.76%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.15%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.53%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.44%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.62%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.76%	89.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.73%	100.00%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	87.59%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	84.65%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.54%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.21%	93.99%
CHEMBL2996	Q05655	Protein kinase C delta	80.35%	97.79%

Plants that contains it

• Vellozia piresiana

Cross-Links

• PubChem: 162820603
• LOTUS: LTS0062897
• wikiData: Q104202902