6alpha-Hydroxynidorellol

Details

• Internal ID: 1dd2ca1f-d93f-4e7e-a7bf-a51c15decf2b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1R,2S,3S,4R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol
• SMILES (Canonical): CC(=CCC1C2(CCCC(C2C(C(C1(C)O)O)O)(C)C)C)C=C
• SMILES (Isomeric): C/C(=C\C[C@@H]1[C@]2(CCCC([C@@H]2[C@H]([C@@H]([C@@]1(C)O)O)O)(C)C)C)/C=C
• InChI: InChI=1S/C20H34O3/c1-7-13(2)9-10-14-19(5)12-8-11-18(3,4)16(19)15(21)17(22)20(14,6)23/h7,9,14-17,21-23H,1,8,10-12H2,2-6H3/b13-9+/t14-,15-,16+,17+,19-,20+/m1/s1
• InChI Key: JEZOMVOAWYLQAJ-SKDBMBEJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₃
• Molecular Weight: 322.50 g/mol
• Exact Mass: 322.25079494 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 4.50

Synonyms

• 70387-38-1
• 6-Hydroxynidorellol
• 6??-Hydroxynidorellol
• CHEMBL4451980
• 1,2,3-Naphthalenetriol, decahydro-3,4a,8,8-tetramethyl-4-[(2E)-3-methyl-2,4-pentadienyl]-, (1R,2S,3S,4R,4aS,8aS)- (9CI); (1R,2S,3S,4R,4aS,8aS)-Decahydro-3,4a,8,8-tetramethyl-4-[(2E)-3-methyl-2,4-pentadien-1-yl]-1,2,3-naphthalenetriol
• AKOS040762773
• FS-9274
• (1R,2S,3S,4R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol

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	96.96%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.40%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.60%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.13%	100.00%
CHEMBL2581	P07339	Cathepsin D	87.15%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	87.07%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	82.43%	90.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.46%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.40%	95.89%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	80.06%	100.00%

Plants that contains it

• Croton costatus
• Nidorella auriculata
• Stevia sarensis

Cross-Links

• PubChem: 91884829
• LOTUS: LTS0270414
• wikiData: Q105126525