(1S,3S,3aS,5S,8aR)-3,8-dimethyl-4-methylidene-5-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-1-ol

Details

• Internal ID: e0ed7b29-1e86-4f71-92b9-5c8fd0f626bd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: (1S,3S,3aS,5S,8aR)-3,8-dimethyl-4-methylidene-5-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-1-ol
• SMILES (Canonical): CC1CC(C2C1C(=C)C(CC=C2C)C(C)C)O
• SMILES (Isomeric): C[C@H]1C[C@@H]([C@@H]2[C@H]1C(=C)[C@@H](CC=C2C)C(C)C)O
• InChI: InChI=1S/C16H26O/c1-9(2)13-7-6-10(3)16-14(17)8-11(4)15(16)12(13)5/h6,9,11,13-17H,5,7-8H2,1-4H3/t11-,13-,14-,15+,16+/m0/s1
• InChI Key: BHSXLKWHFWXXQE-AFHWFKKNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O
• Molecular Weight: 234.38 g/mol
• Exact Mass: 234.198365449 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.30

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
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	89.19%	86.00%
CHEMBL2581	P07339	Cathepsin D	88.56%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.42%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.20%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.08%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.98%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.32%	95.56%
CHEMBL1871	P10275	Androgen Receptor	80.79%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.23%	100.00%

Plants that contains it

• Hypericum beanii

Cross-Links

• PubChem: 163000214
• LOTUS: LTS0157588
• wikiData: Q104936215