6,9-Dimethyl-3-methylidene-1,2,4,5,6,6a,7,8,9a,9b-decahydrophenalene-1,3a,4,9-tetrol

Details

• Internal ID: 8792ce41-82a5-4009-8ccb-1da1c466cc75
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 6,9-dimethyl-3-methylidene-1,2,4,5,6,6a,7,8,9a,9b-decahydrophenalene-1,3a,4,9-tetrol
• SMILES (Canonical): CC1CC(C2(C3C1CCC(C3C(CC2=C)O)(C)O)O)O
• SMILES (Isomeric): CC1CC(C2(C3C1CCC(C3C(CC2=C)O)(C)O)O)O
• InChI: InChI=1S/C16H26O4/c1-8-6-12(18)16(20)9(2)7-11(17)14-13(16)10(8)4-5-15(14,3)19/h8,10-14,17-20H,2,4-7H2,1,3H3
• InChI Key: TVNDZJKRWCJCRE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₄
• Molecular Weight: 282.37 g/mol
• Exact Mass: 282.18310931 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 0.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.16%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.78%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.65%	92.94%
CHEMBL226	P30542	Adenosine A1 receptor	89.43%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.21%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.54%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	87.53%	90.17%
CHEMBL2581	P07339	Cathepsin D	86.95%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.85%	82.69%
CHEMBL238	Q01959	Dopamine transporter	84.50%	95.88%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.48%	97.25%
CHEMBL1871	P10275	Androgen Receptor	81.89%	96.43%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.27%	86.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163015663
• LOTUS: LTS0199104
• wikiData: Q104197866