5,5,9,14-Tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,9,16-hexol

Details

• Internal ID: f8a4b265-9f88-4346-8543-d92ce6ea471b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Grayanoids > Leucothol and grayanotoxane diterpenoids
• IUPAC Name: 5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,9,16-hexol
• SMILES (Canonical): CC1=CC23CC(C4(C(C(C(C4(C)C)O)O)C(C2CCC1C3O)(C)O)O)O
• SMILES (Isomeric): CC1=CC23CC(C4(C(C(C(C4(C)C)O)O)C(C2CCC1C3O)(C)O)O)O
• InChI: InChI=1S/C20H32O6/c1-9-7-19-8-12(21)20(26)14(13(22)16(24)17(20,2)3)18(4,25)11(19)6-5-10(9)15(19)23/h7,10-16,21-26H,5-6,8H2,1-4H3
• InChI Key: MLSUIHOULNMLCT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₆
• Molecular Weight: 368.50 g/mol
• Exact Mass: 368.21988874 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: -0.70

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
CHEMBL221	P23219	Cyclooxygenase-1	96.24%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.98%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.18%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.74%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.38%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.05%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.69%	96.77%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.54%	90.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.17%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.44%	100.00%

Plants that contains it

• Rhododendron molle

Cross-Links

• PubChem: 74033824
• LOTUS: LTS0166881
• wikiData: Q105167053