Nardoguaianone B

Details

• Internal ID: 77d80410-4e2c-4ed9-b971-9e5e6ac72009
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,5R,7R,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-9,10-dioxatricyclo[6.2.2.02,6]dodec-2(6)-en-3-one
• SMILES (Canonical): CC1CC(=O)C2=C1C(C3(CCC2(OO3)C)C(C)C)O
• SMILES (Isomeric): C[C@@H]1CC(=O)C2=C1[C@H]([C@]3(CC[C@@]2(OO3)C)C(C)C)O
• InChI: InChI=1S/C15H22O4/c1-8(2)15-6-5-14(4,18-19-15)12-10(16)7-9(3)11(12)13(15)17/h8-9,13,17H,5-7H2,1-4H3/t9-,13-,14+,15+/m1/s1
• InChI Key: BDBRZURCDWHOCK-FHOOGIDHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.00

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.43%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.62%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.83%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.57%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.33%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.57%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.48%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.87%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.63%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.18%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.28%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.01%	95.89%

Plants that contains it

• Humulus scandens
• Kopsia flavida
• Nardostachys jatamansi
• Ribes sanguineum
• Stachys chinensis

Cross-Links

• PubChem: 10264902
• NPASS: NPC135808
• LOTUS: LTS0169396
• wikiData: Q104923789