methyl 2-[(5S,6R,8S,8aS)-6-acetyloxy-3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoate

Details

• Internal ID: 478b2396-036f-429d-8b0e-891c6b438fb5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: methyl 2-[(5S,6R,8S,8aS)-6-acetyloxy-3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoate
• SMILES (Canonical): CC1CC(C(CC2=C(CCC12)C)C(=C)C(=O)OC)OC(=O)C
• SMILES (Isomeric): C[C@H]1C[C@H]([C@@H](CC2=C(CC[C@@H]12)C)C(=C)C(=O)OC)OC(=O)C
• InChI: InChI=1S/C18H26O4/c1-10-6-7-14-11(2)8-17(22-13(4)19)16(9-15(10)14)12(3)18(20)21-5/h11,14,16-17H,3,6-9H2,1-2,4-5H3/t11-,14-,16-,17+/m0/s1
• InChI Key: ASTWPPMWLUBJIR-YJOCZYATSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₄
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.18310931 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.90

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	95.01%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.78%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.89%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	89.53%	91.19%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.42%	94.80%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.67%	94.33%
CHEMBL2581	P07339	Cathepsin D	82.89%	98.95%
CHEMBL5028	O14672	ADAM10	82.54%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.31%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.75%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.25%	97.09%

Plants that contains it

• Ozothamnus adnatus

Cross-Links

• PubChem: 163029487
• LOTUS: LTS0259467
• wikiData: Q104918062