Tremulenolide D

Details

• Internal ID: 6ba061a9-e6ac-4571-ba8e-2f34e62939e7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (6R,6aR,9aS)-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one
• SMILES (Canonical): CC1CCC2=C(COC2=O)C3C1CC(C3)(C)C
• SMILES (Isomeric): C[C@@H]1CCC2=C(COC2=O)[C@@H]3[C@@H]1CC(C3)(C)C
• InChI: InChI=1S/C15H22O2/c1-9-4-5-10-13(8-17-14(10)16)12-7-15(2,3)6-11(9)12/h9,11-12H,4-8H2,1-3H3/t9-,11-,12+/m1/s1
• InChI Key: PNSDVYLOAYHPKJ-JLLWLGSASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.50

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	94.81%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.48%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.91%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.61%	100.00%
CHEMBL2581	P07339	Cathepsin D	90.28%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.03%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.86%	94.80%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.71%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.94%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.17%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.92%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.31%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.25%	93.40%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586167
• LOTUS: LTS0084082
• wikiData: Q77500501