(1R,2S,3R,4R,6R,8S,9S,10R,11R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,15,17-hexol

Details

• Internal ID: e50ce5b8-7db7-4872-baf7-1163cd47ec8f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Grayanoids
• IUPAC Name: (1R,2S,3R,4R,6R,8S,9S,10R,11R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,15,17-hexol
• SMILES (Canonical): CC1(C2C(O2)C3C1(C(C(C45CC(C(C4O)CCC5C3(C)O)(C)O)O)O)O)C
• SMILES (Isomeric): C[C@]1(C[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]([C@@H]4[C@H]5[C@H](O5)C([C@]4([C@@H]([C@H]3O)O)O)(C)C)(C)O)O
• InChI: InChI=1S/C20H32O7/c1-16(2)15-10(27-15)11-18(4,25)9-6-5-8-12(21)19(9,7-17(8,3)24)13(22)14(23)20(11,16)26/h8-15,21-26H,5-7H2,1-4H3/t8-,9+,10+,11+,12-,13-,14-,15+,17-,18-,19-,20+/m1/s1
• InChI Key: CXADZAJRFGHWTE-DAPLQTRGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₇
• Molecular Weight: 384.50 g/mol
• Exact Mass: 384.21480336 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: -1.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.66%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.34%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.88%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.32%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.04%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.56%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.92%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.77%	95.56%

Plants that contains it

• Pieris japonica

Cross-Links

• PubChem: 162971970
• LOTUS: LTS0174756
• wikiData: Q104971715