Solanesol

Details

• Internal ID: bcfa1c8d-b88d-4cdf-a2a8-cdc481cbb042
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Polyprenols
• IUPAC Name: (2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C)C)C)C)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)/C)/C)/C)/C)/C)C
• InChI: InChI=1S/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+
• InChI Key: AFPLNGZPBSKHHQ-MEGGAXOGSA-N
• Popularity: 80 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₄O
• Molecular Weight: 631.10 g/mol
• Exact Mass: 630.57396698 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 15.90

Synonyms

• 13190-97-1
• Nonaisoprenol
• Betulanonaprenol
• 2,6,10,14,18,22,26,30,34-Hexatriacontanonaen-1-ol, 3,7,11,15,19,23,27,31,35-nonamethyl-, (2E,6E,10E,14E,18E,22E,26E,30E)-
• (2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol
• FF31XTR2N4
• CHEBI:26718
• DTXSID60884580
• RefChem:888063
• DTXCID701024014
• 603-532-7
• Solanesol from tobacco
• MFCD00070279
• Solanesol (~90%)
• C45H74O
• SR-05000002169
• UNII-FF31XTR2N4
• Solaneso
• Solanesol_major
• Betulaprenol 9
• Farnesylfarnesylfarnesol
• SOLANESOL [MI]
• Solanesol (Nonaisoprenol)
• SCHEMBL182776
• SPECTRUM1505325
• orb1304394
• CHEMBL1567436
• HY-N0576
• MSK160905
• NSC299938
• s2360
• AKOS008901388
• AC-4742
• CCG-208614
• FS36886
• NSC-299938
• SDCCGMLS-0066857.P001
• NCGC00095707-01
• NCGC00095707-02
• NCGC00095707-04
• 2,6,10,14,18,22,26,30,34-Hexatriacontanonaen-1-ol, 3,7,11,15,19,23,27,31,35-nonamethyl-, (all-E)-
• AS-75081
• LS-15469
• Solanesol from tobacco, >=90% (HPLC)
• CS-0009112
• NS00073894
• 190S971
• SR-05000002169-2
• SR-05000002169-3
• Q26841010
• (2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-Nonamethyl-2,6,10,14,18,22,26,30,34-hexa- triacontanonaen-1-ol
• 2,10,14,18,22,26,30,34-Hexatriacontanonaen-1-ol, 3,7,11,15,19,23,27,31,35-nonamethyl-, (all-E)-

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
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.25%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.82%	96.09%
CHEMBL2581	P07339	Cathepsin D	82.45%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.91%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.90%	99.17%

Plants that contains it

• Centella asiatica
• Mallotus japonicus
• Nicotiana tabacum
• Solanum myriacanthum
• Vachellia pennatula

Cross-Links

• PubChem: 5477212
• NPASS: NPC213538
• ChEMBL: CHEMBL1567436
• LOTUS: LTS0055124
• wikiData: Q26841010