Grayanotoxin VII

Details

• Internal ID: 9a6cbd84-0c0d-4eb6-8c19-f695764895f7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1S,3R,4R,6S,8S,10S,13S,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,16-tetrol
• SMILES (Canonical): CC1=CC23CC(C4(C(CC(C4(C)C)O)C(=C)C2CCC1C3O)O)O
• SMILES (Isomeric): CC1=C[C@@]23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)C(=C)[C@@H]2CC[C@@H]1[C@H]3O)O)O
• InChI: InChI=1S/C20H30O4/c1-10-8-19-9-16(22)20(24)14(7-15(21)18(20,3)4)11(2)13(19)6-5-12(10)17(19)23/h8,12-17,21-24H,2,5-7,9H2,1,3-4H3/t12-,13-,14-,15-,16+,17+,19+,20-/m0/s1
• InChI Key: GIUXMMHBAIUPAN-RELJXXFQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 0.90

Synonyms

• 79JEO8F2C2
• 30460-59-4
• Principinol E
• UNII-79JEO8F2C2
• CHEMBL4569874
• BRN 2165050
• Q27266757
• Grayanotoxa-10(20),15-diene-3,5,6,14-tetrol, (3-beta,6-beta,14R)-
• Grayanotoxa-10(20),15-diene-3,5,6,14-tetrol, (3.beta.,6.beta.,14R)-
• 7,9A-METHANO-9AH-CYCLOPENTA(B)HEPTALENE-2,11,11A,12(1H)-TETROL, 2,3,3A,4,4A,5,6,7,10,11-DECAHYDRO-1,1,8-TRIMETHYL-4-METHYLENE-, (2S,3AS,4AS,7S,9AS,11R,11AR,12R)-
• 7,9aa-Methano-9aH-cyclopenta(b)heptalene-2,11,11a-beta,12(1H)-tetrol, 2a,3,3aa,4,4a-beta,5,6,7-beta,10,11a-decahydro-1,1,8-trimethyl-4-methylene-

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	94.28%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.73%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.74%	96.09%
CHEMBL240	Q12809	HERG	90.09%	89.76%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.68%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.43%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.42%	92.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.72%	91.11%
CHEMBL1871	P10275	Androgen Receptor	80.88%	96.43%
CHEMBL1902	P62942	FK506-binding protein 1A	80.06%	97.05%

Plants that contains it

• Pieris japonica
• Rhododendron catawbiense

Cross-Links

• PubChem: 101643282
• LOTUS: LTS0154835
• wikiData: Q27266757