Beta-Santalol
PubChem CID: 6857681
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| Compound Synonyms | beta-SANTALOL, beta-Santalenol, 77-42-9, Santalol, beta-, cis-b-Santalol, .beta.-Santalol, cis-beta-santalol, UNII-1JL7K2LW6L, 1JL7K2LW6L, beta-(Z)-Santalol, (-)-beta-santalol, 2-Methyl-5-(2-methyl-3-methylene-2-norbornyl)-2-penten-1-ol, SANTALOL B, EINECS 201-027-2, (-)-(z)-beta-santalol, SANTALOL, .BETA.-, .BETA.-SANTALOL [MI], (-)-.BETA.-SANTALOL, (1S-(1alpha,2alpha(Z),4alpha))-2-Methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-ol, CHEMBL3586094, CHEBI:10441, FEMA 3006, DTXSID70892297, 12-BETA-SANTALEN-14-OL, (2Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidenebicyclo[2.2.1]hept-2-yl]pent-2-en-1-ol, FEMA NO. 3006, .BETA.-, .beta.-Santalol (Z), 2-Penten-1-ol, 2-methyl-5-(2-methyl-3-methylene-2-norbornyl)-, [1S-[1alpha,2alpha(Z),4alpha]]-2-methyl-5-(2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-2-penten-1-ol, 2-Methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-ol, (1S-(1alpha,2alpha(Z(,4alpha))-, 2-Penten-1-ol, 2-methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-, (1S-(1alpha,2alpha(Z),4alpha))-, (Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol, .beta.-(Z)-Santalol, 2-Penten-1-ol, 2-methyl-5-((1S,2R,4R)-2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-, (2Z)-, b-Santalenol, b-Santalol, (2Z)-2-methyl-5-((1S,2R,4R)-2-methyl-3-methylidenebicyclo(2.2.1)hept-2-yl)pent-2-en-1-ol, (Z)-2-methyl-5-((1R,3R,4S)-3-methyl-2-methylidene-3-bicyclo(2.2.1)heptanyl)pent-2-en-1-ol, (Z)-2-methyl-5-((1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo(2.2.1)heptanyl)pent-2-en-1-ol, (Z)-2-methyl-5-[(1R,3R,4S)-3-methyl-2-methylidene-3-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol, 2-Penten-1-ol, 2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl]-, (2Z)-, beta-Santalol (Z), SCHEMBL301322, DTXCID5030119, OJYKYCDSGQGTRJ-GQYWAMEOSA-N, 2-Penten-1-ol, 2-methyl-5-(2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-, [1S-[1.alpha.,2.alpha.(Z),4.alpha.]]-, FEMA NO. 3006, BETA-, BDBM50633731, LMPR0103800003, Q2055416, (1S-(1a,2a(Z),4a))-2-Methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-ol, (Z)-2-Methyl-5-((1S,2R,4R)-2-methyl-3-methylenebicyclo[2.2.1]heptan-2-yl)pent-2-en-1-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC1C2 |
| Np Classifier Class | Camphane monoterpenoids |
| Deep Smiles | OC/C=CCC[C@]C)[C@H]CC[C@@H]C6=C))C5)))))))))/C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring ingredient. Constituent of sandalwood oil (Santalum album). beta-Santalol is found in ginger. |
| Scaffold Graph Node Level | CC1CC2CCC1C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 315.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a., P02550 |
| Iupac Name | (Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C=C1CC2CCC1C2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OJYKYCDSGQGTRJ-GQYWAMEOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.095 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 3.003 |
| Synonyms | (-)-(Z)-beta-Santalol, (-)-beta-Santalol, (1S-(1a,2a(Z),4a))-2-Methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-ol, (1S-(1alpha,2alpha(Z),4alpha))-2-Methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-ol, (1S-(1α,2α(Z),4α))-2-methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-ol, (Z)-&beta, -Santalol, (Z)-beta-Santalol, &beta, -(Z)-Santalol, 2-Methyl-5-(2-methyl-3-methylene-2-norbornyl)-2-penten-1-ol, b-Santalenol, b-Santalol, beta-(Z)-Santalol, beta-Santalenol, beta-Santalol, cis-b-Santalol, cis-beta-Santalol, FEMA 3006, β-santalenol, β-santalol, (1S-(1Α,2α(Z),4α))-2-methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-ol, Β-santalenol, Β-santalol, beta santalol, beta-santalol, santalol, beta-, β-santalol*,b |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C, C=C(C)C, CO |
| Compound Name | Beta-Santalol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.054407199999999 |
| Inchi | InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1 |
| Smiles | C/C(=C/CC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)/CO |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Odorata (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Hypericum Elodeoides (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pterocarpus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:ISBN:9788185042114 - 7. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:fooddb_chem_all