oryzalexin D

Details

• Internal ID: bf82306d-787d-4bd9-99c5-a5ca763f1938
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (2R,4aR,4bS,7S,9S,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol
• SMILES (Canonical): CC1(C(CCC2(C1CC(C3=CC(CCC32)(C)C=C)O)C)O)C
• SMILES (Isomeric): C[C@]1(CC[C@@H]2C(=C1)[C@H](C[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)O)C=C
• InChI: InChI=1S/C20H32O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14-17,21-22H,1,7-11H2,2-5H3/t14-,15+,16-,17-,19-,20+/m1/s1
• InChI Key: HRWWBCRSPUEXDM-XTMWUNHTSA-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: 4.20

Synonyms

• 110268-98-9
• (+)-Oryzalexin D
• CHEBI:78256
• 3,7-Dihydroxy-(+)-sandaracopimaradiene
• ent-Sandaracopimaradiene-3beta,7alpha-diol
• 3alpha,7beta-dihydroxy-ent-sandaracopimaradiene
• C21562
• Q27147713
• (3alpha,5beta,7beta,9beta,10alpha)-pimara-8(14),15-diene-3,7-diol
• 2,9-Phenanthrenediol, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro- 1,1,4a,7-tetramethyl-, (2R-(2alpha,4aalpha,4bbeta,7beta,9beta,10abeta))-

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.36%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.21%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	89.54%	90.17%
CHEMBL1977	P11473	Vitamin D receptor	89.19%	99.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.84%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.83%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.24%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.06%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.84%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.74%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.92%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	81.66%	95.93%
CHEMBL1937	Q92769	Histone deacetylase 2	81.66%	94.75%

Plants that contains it

• Oryza sativa

Cross-Links

• PubChem: 86289489
• LOTUS: LTS0205918
• wikiData: Q27147713