(2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol

Details

• Internal ID: bfaae2bb-c1ee-489d-9627-c4fac5460637
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol
• SMILES (Canonical): CC1=CC(=CC2=C1OC(CC2)(C)CCC=C(C)CCC=C(C)C)O
• SMILES (Isomeric): CC1=CC(=CC2=C1O[C@@](CC2)(C)CC/C=C(\C)/CCC=C(C)C)O
• InChI: InChI=1S/C22H32O2/c1-16(2)8-6-9-17(3)10-7-12-22(5)13-11-19-15-20(23)14-18(4)21(19)24-22/h8,10,14-15,23H,6-7,9,11-13H2,1-5H3/b17-10+/t22-/m0/s1
• InChI Key: OJZATKPMGAGZGS-BPNKPRMTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₂
• Molecular Weight: 328.50 g/mol
• Exact Mass: 328.240230259 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 6.70

Synonyms

There are no found synonyms.

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	99.12%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	96.76%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.34%	94.45%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.18%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.18%	86.33%
CHEMBL233	P35372	Mu opioid receptor	89.75%	97.93%
CHEMBL2581	P07339	Cathepsin D	88.93%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.72%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.31%	93.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.78%	95.56%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.86%	85.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.12%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.01%	100.00%

Plants that contains it

• Beilschmiedia erithrophloia
• Beilschmiedia oligandra
• Cruciata pedemontana
• Galium album
• Galium humifusum
• Galium mollugo
• Galium rhodopeum
• Galium rivale
• Globularia bisnagarica
• Globularia trichosantha
• Indocypraea montana
• Paederia foetida
• Plocama calabrica
• Rhododendron latoucheae
• Trichotosia latifolia
• Vaccinium dunalianum

Cross-Links

• PubChem: 163194297
• LOTUS: LTS0182084
• wikiData: Q104393202