Solanesol
PubChem CID: 5477212
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| Compound Synonyms | Solanesol, 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, MFCD00070279, Solanesol from tobacco, CHEBI:26718, Farnesylfarnesylfarnesol, Solanesol (~90%), SOLANESOL [MI], DTXSID60884580, 2,6,10,14,18,22,26,30,34-Hexatriacontanonaen-1-ol, 3,7,11,15,19,23,27,31,35-nonamethyl-, (all-E)-, SR-05000002169, UNII-FF31XTR2N4, Solanesol_major, Betulaprenol 9, Solanesol (Nonaisoprenol), SCHEMBL182776, SPECTRUM1505325, CHEMBL1567436, DTXCID701024014, HY-N0576, NSC299938, s2360, AKOS008901388, AC-4742, CCG-208614, FS36886, NSC-299938, SDCCGMLS-0066857.P001, NCGC00095707-01, NCGC00095707-02, NCGC00095707-04, AS-75081, LS-15469, Solanesol from tobacco, >=90% (HPLC), CS-0009112, NS00073894, 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)-, 603-532-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Bactoprenols |
| Deep Smiles | OC/C=C/CC/C=C/CC/C=C/CC/C=C/CC/C=C/CC/C=C/CC/C=C/CC/C=C/CCC=CC)C)))))C)))))C)))))C)))))C)))))C)))))C)))))C)))))C |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Polyprenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42275, P81908 |
| 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 |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 15.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C45H74O |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFPLNGZPBSKHHQ-MEGGAXOGSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6 |
| Logs | -5.311 |
| Rotatable Bond Count | 25.0 |
| Logd | 7.771 |
| Synonyms | solanesol |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, CO |
| Compound Name | Solanesol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.574 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.574 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 631.1 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 8.0 |
| Lipinski Rule Of 5 | False |
| Esol | -12.5355332 |
| 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+ |
| Smiles | 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 |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 8.0 |
| Egan Rule | False |
| Np Classifier Superclass | Polyprenols |
- 1. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Leea Indica (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Mukia Maderaspatana (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Nicandra Physalodes (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all