(1S,2S,5S,8R,9R)-2,3',3',6-tetramethylspiro[11-oxatricyclo[6.2.1.01,5]undec-6-ene-9,2'-oxirane]-8-ol

Details

• Internal ID: 333c2db5-8e64-4263-97a7-03791eb46629
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: (1S,2S,5S,8R,9R)-2,3',3',6-tetramethylspiro[11-oxatricyclo[6.2.1.01,5]undec-6-ene-9,2'-oxirane]-8-ol
• SMILES (Canonical): CC1CCC2C13CC4(C(O4)(C)C)C(O3)(C=C2C)O
• SMILES (Isomeric): C[C@H]1CC[C@@H]2[C@]13C[C@]4([C@](O3)(C=C2C)O)C(O4)(C)C
• InChI: InChI=1S/C15H22O3/c1-9-7-15(16)14(12(3,4)17-14)8-13(18-15)10(2)5-6-11(9)13/h7,10-11,16H,5-6,8H2,1-4H3/t10-,11-,13-,14+,15+/m0/s1
• InChI Key: NMKYCFSNAWAALS-XSXPHNMFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 42.00 Ų
• XlogP: 1.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.70%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.61%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.19%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.29%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.96%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.86%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.85%	100.00%

Plants that contains it

• Celastrus orbiculatus
• Curcuma heyneana
• Diospyros kaki
• Rosa foetida
• Solanum tuberosum
• Viola tricolor

Cross-Links

• PubChem: 14191396
• LOTUS: LTS0205755
• wikiData: Q105191294