grayanotoxin III

Details

• Internal ID: 0a9fb68b-3bcc-403d-8528-e630c6de1e80
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Grayanoids > Leucothol and grayanotoxane diterpenoids
• IUPAC Name: (1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14,16-hexol
• SMILES (Canonical): CC1(C(CC2C1(C(CC34CC(C(C3O)CCC4C2(C)O)(C)O)O)O)O)C
• SMILES (Isomeric): C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)[C@]([C@@H]2CC[C@@H]1[C@H]3O)(C)O)O)O)O
• InChI: InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10-,11+,12+,13+,14-,15-,17-,18-,19+,20+/m1/s1
• InChI Key: BWMFRQKICHXLSH-FIRPSQKQSA-N
• Popularity: 34 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₆
• Molecular Weight: 370.50 g/mol
• Exact Mass: 370.23553880 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 0.30

Synonyms

• Deacylasebotoxin I
• Deacetylandromedotoxin
• ZKR09NT58C
• Andromedol
• 4678-45-9
• (3beta,6beta,14R)-Grayanotoxane-3,5,6,10,14,16-hexol
• grayanotoxin-III
• NSC-323778
• UNII-ZKR09NT58C
• (-)-GRAYANOTOXIN III
• GRAYANOTOXIN III [MI]
• Grayanotoxin III (Andromedol)
• CHEMBL454313
• GTPL2628
• SCHEMBL1008212
• DTXSID60878540
• FDA-1962
• NSC 323778
• BRN 2059374
• Q27077854
• Grayanotoxane-3,5,6,10,14,16-hexol, (3beta,6beta,14R)-
• Grayanotoxane-3,5,6,10,14,16-hexol, (3-beta,6-beta,14R)-
• Grayanotoxane-3,5,6,10,14,16-hexol, (3.beta.,6.beta.,14R)-
• 7,9a-Methano-9aH-cyclopenta(b)heptalene-2,4,8,11,11a,12(1H)-hexol, dodecahydro-1,1,4,8-tetramethyl-, (2S,3as,4R,4ar,7R,8R,9as,11R,11aR,12R)-

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	92.13%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.75%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.28%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.39%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	89.13%	95.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.05%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.26%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.05%	82.69%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.57%	98.46%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.13%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	80.88%	90.17%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.83%	99.18%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.17%	95.56%

Plants that contains it

• Leucothoe grayana
• Rhododendron catawbiense
• Rhododendron molle

Cross-Links

• PubChem: 11057730
• LOTUS: LTS0180692
• wikiData: Q27077854