Candicandiol

Details

• Internal ID: 59f62ddd-fb28-42ea-b420-782e7ea5cb7e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1R,2R,4S,5S,9R,10S,13R)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-ol
• SMILES (Canonical): CC1(CCCC2(C1CC(C34C2CCC(C3)C(=C)C4)O)C)CO
• SMILES (Isomeric): C[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)O)C)CO
• InChI: InChI=1S/C20H32O2/c1-13-10-20-11-14(13)5-6-15(20)19(3)8-4-7-18(2,12-21)16(19)9-17(20)22/h14-17,21-22H,1,4-12H2,2-3H3/t14-,15+,16-,17-,18-,19+,20+/m1/s1
• InChI Key: AMOBKAMJSKCUFH-IRIQXGSBSA-N
• Popularity: 2 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): 40.50 Ų
• XlogP: 4.00

Synonyms

• (1R,2R,4S,5S,9R,10S,13R)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-ol

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	97.62%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.99%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.95%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.84%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	89.18%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.77%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.84%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.17%	96.38%
CHEMBL259	P32245	Melanocortin receptor 4	86.57%	95.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.25%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.87%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	83.69%	98.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.55%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	83.07%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	82.55%	94.75%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.34%	93.04%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.94%	92.94%
CHEMBL2581	P07339	Cathepsin D	80.80%	98.95%

Plants that contains it

• Sideritis candicans
• Sideritis dendro-chahorra
• Sideritis ferrensis
• Sideritis huber-morathii
• Sideritis infernalis
• Sideritis soluta

Cross-Links

• PubChem: 20055798
• LOTUS: LTS0069737
• wikiData: Q105145661