(3S,5R)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene

Details

• Internal ID: c7326a59-f7bb-4227-bac2-e5113b8033da
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3S,5R)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene
• SMILES (Canonical): CC1CCC2=C(CCC(CC12)C(=C)C)C
• SMILES (Isomeric): C[C@H]1CCC2=C(CC[C@H](CC12)C(=C)C)C
• InChI: InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15?/m0/s1
• InChI Key: YHAJBLWYOIUHHM-IKCIUXDWSA-N
• Popularity: 46 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄
• Molecular Weight: 204.35 g/mol
• Exact Mass: 204.187800766 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.60

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
CHEMBL1951	P21397	Monoamine oxidase A	92.85%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.47%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	88.39%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.04%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.14%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.61%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.26%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.10%	100.00%

Plants that contains it

• Angelica gigas

Cross-Links

• PubChem: 5317845
• LOTUS: LTS0068009
• wikiData: Q105348322