(1R,3R,4R,6S,8S,9R,10R,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14-pentol

Details

• Internal ID: cb022556-69f4-4b88-ba39-3d015921c221
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Grayanoids > Leucothol and grayanotoxane diterpenoids
• IUPAC Name: (1R,3R,4R,6S,8S,9R,10R,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14-pentol
• SMILES (Canonical): CC1(C(CC2C1(C(CC34CC(CCC3C2(C)O)C(C4)(C)O)O)O)O)C
• SMILES (Isomeric): C[C@]1(C[C@]23C[C@H]1CC[C@H]2[C@@]([C@@H]4C[C@@H](C([C@]4([C@@H](C3)O)O)(C)C)O)(C)O)O
• InChI: InChI=1S/C20H34O5/c1-16(2)14(21)7-13-18(4,24)12-6-5-11-8-19(12,10-17(11,3)23)9-15(22)20(13,16)25/h11-15,21-25H,5-10H2,1-4H3/t11-,12+,13+,14+,15-,17-,18-,19-,20+/m1/s1
• InChI Key: YNIUAILTDFXIBZ-JNJSPUBLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₅
• Molecular Weight: 354.50 g/mol
• Exact Mass: 354.24062418 g/mol
• Topological Polar Surface Area (TPSA): 101.00 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
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.34%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.46%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.24%	96.09%
CHEMBL284	P27487	Dipeptidyl peptidase IV	85.68%	95.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.68%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.98%	96.38%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.12%	92.86%

Plants that contains it

• Rhododendron molle

Cross-Links

• PubChem: 154497363
• LOTUS: LTS0113688
• wikiData: Q105350956