Anadensin

Details

• Internal ID: f11d9233-18ae-4ca3-bc73-985926e0d4b1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Fusicoccane diterpenoids
• IUPAC Name: (1R,3R,4S,8S,11S,12R)-3-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-6-en-5-one
• SMILES (Canonical): CC1CCC2C(CCC2(CC3(C1=CC(=O)C3C)O)C)C(C)C
• SMILES (Isomeric): C[C@H]1CC[C@H]2[C@H](CC[C@@]2(C[C@@]3(C1=CC(=O)[C@H]3C)O)C)C(C)C
• InChI: InChI=1S/C20H32O2/c1-12(2)15-8-9-19(5)11-20(22)14(4)18(21)10-17(20)13(3)6-7-16(15)19/h10,12-16,22H,6-9,11H2,1-5H3/t13-,14+,15+,16-,19+,20+/m0/s1
• InChI Key: JJHOOGDZTIBHQQ-CCOVMOLUSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.50

Synonyms

• CHEBI:67830
• CHEMBL1774428
• Q27136306
• (1R,3R,4S,8S,11S,12R)-3-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-6-en-5-one

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	99.04%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.12%	96.61%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.07%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.93%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.47%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.70%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.50%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.19%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	86.77%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.08%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.47%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.57%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.38%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	81.82%	90.17%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.72%	94.78%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.62%	93.00%
CHEMBL1871	P10275	Androgen Receptor	81.52%	96.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.72%	99.23%

Plants that contains it

• Chandonanthus hirtellus
• Lepicolea ochroleuca
• Plagiochila asplenioides
• Plagiochila ovalifolia
• Plicanthus hirtellus
• Porella chilensis

Cross-Links

• PubChem: 14707350
• LOTUS: LTS0134574
• wikiData: Q27136306