Phytuberol

Details

• Internal ID: 25247c81-7dc1-489d-801f-2f4fb63869cc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[(3aR,5aS,8R,9aR)-3a,5a-dimethyl-6,7,8,9-tetrahydro-5H-furo[2,3-i][2]benzofuran-8-yl]propan-2-ol
• SMILES (Canonical): CC12CCC(CC13C(C=CO3)(OC2)C)C(C)(C)O
• SMILES (Isomeric): C[C@@]12CC[C@H](C[C@]13[C@@](C=CO3)(OC2)C)C(C)(C)O
• InChI: InChI=1S/C15H24O3/c1-12(2,16)11-5-6-13(3)10-18-14(4)7-8-17-15(13,14)9-11/h7-8,11,16H,5-6,9-10H2,1-4H3/t11-,13+,14-,15-/m1/s1
• InChI Key: ZOEXGOVAOFIZLY-FAAHXZRKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 1.80

Synonyms

• Desacetylphytuberin
• 56857-64-8
• Z77VOK36QF
• 3aH-Furo(3,2-c)isobenzofuran-8-methanol, 5,5a,6,7,8,9-hexahydro-alpha,alpha,3a,5a-tetramethyl-, (3aR,5aS,8R,9aR)-
• UNII-Z77VOK36QF
• DEACETYLPHYTUBERIN
• SCHEMBL5912203
• Q27295102
• 3AH-FURO(3,2-C)ISOBENZOFURAN-8-METHANOL, 5,5A,6,7,8,9-HEXAHYDRO-.ALPHA.,.ALPHA.,3A,5A-TETRAMETHYL-, (3AR,5AS,8R,9AR)-
• 3AH-FURO(3,2-C)ISOBENZOFURAN-8-METHANOL, 5,5A,6,7,8,9-HEXAHYDRO-.ALPHA.,.ALPHA.,3A,5A-TETRAMETHYL-, (3AR-(3A.ALPHA.,5A.BETA.,8.BETA.,9AR*))-

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.39%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.38%	91.11%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	93.09%	100.00%
CHEMBL1871	P10275	Androgen Receptor	89.36%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.65%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.60%	97.14%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.55%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.46%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.88%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.53%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.66%	85.14%
CHEMBL259	P32245	Melanocortin receptor 4	83.89%	95.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.63%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	81.98%	97.79%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.62%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.49%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.21%	97.28%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.74%	96.77%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.54%	92.94%

Plants that contains it

• Nicotiana tabacum
• Nicotiana undulata

Cross-Links

• PubChem: 15601426
• LOTUS: LTS0079499
• wikiData: Q27295102