Valencene
PubChem CID: 9855795
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| Compound Synonyms | Valencene, (+)-Valencene, 4630-07-3, Valencen, Valencene (natural), (3R,4aS,5R)-4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene, FEMA No. 3443, DTXSID8047052, CHEBI:61700, 96H21P91IG, VALENCENE [FHFI], Valencene (Technical Grade), ent-7betaH-eremophila-10(1),11-diene, DTXCID6027052, EINECS 225-047-6, NSC 148969, NSC-148969, 4Betah,5alpha-eremophila-1(10),11-diene, (+)-Valencene 1000 microg/mL in Isopropanol, (3R,4aS,5R)-4a,5-Dimethyl-3-isopropenyl-1,2,3,4,4a,5,6,7-octahydronaphthalene, Naphthalene, 1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, (1R,7R,8aS)-, 4.beta.H,5.alpha.-Eremophila-1(10),11-diene, (1R-(1alpha,7beta,8alpha))-1,2,3,5,6,7,8,8a-Octahydro-1,8a-dimethyl-7-(1-methylvinyl)naphthalene, 4alpha,10alpha-Dimethyl-6beta-isopropyl-delta1,9-octalin, 4alpha,10alpha-Dimethyl-6beta-isopropyl-.DELTA.1,9-octalin, (3R,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene, 1,2,3,5,6,7,8,8a-Octahydro-1,8A-dimethyl-7-(1-methylethenyl)naphthalene, (1R-(1alpha,7beta,8aalpha))-, NAPHTHALENE, 1,2,3,5,6,7,8,8A-OCTAHYDRO-1,8A-DIMETHYL-7-(1-METHYLETHENYL)-, (1R-(1.ALPHA.,7.BETA.,8A.ALPHA.))-, Naphthalene, 1,2,3,5,6,7,8,8A-octahydro-1,8A-dimethyl-7-(1-methylethenyl)-, (1R-(1alpha,7beta,8aalpha))-, Naphthalene, 1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, [1R-(1.alpha.,7.beta.,8a.alpha.)]-, MFCD00075884, Valencene (Standard), (A+/-)-valencene, VALENCENE [INCI], (+)-Valencene, tech grade, UNII-96H21P91IG, Valencene, natural, >=65%, CHEMBL3186909, HY-N6636R, (+)-Valencene, analytical standard, HY-N6636, Tox21_302397, (+)-Valencene, technical, >=70%, AKOS027460688, FV60312, NCGC00256249-01, MS-23110, CAS-4630-07-3, CS-0044199, C17277, F71379, Q289496, 4betaH,5alpha-Eremophila-1(10),11-diene (8CI) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Eremophilane sesquiterpenoids |
| Deep Smiles | CC=C)[C@@H]CCC=CCC[C@H][C@@]6C%10)C))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 297.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | Q8NER1, Q96D31, O42713, Q16236, P04792 |
| Iupac Name | (3R,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2CCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QEBNYNLSCGVZOH-NFAWXSAZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.23 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.242 |
| Synonyms | (+)-valencene, valancene, valencene |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC=C(C)C |
| Compound Name | Valencene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.3422133999999994 |
| Inchi | InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1 |
| Smiles | C[C@@H]1CCC=C2[C@]1(C[C@@H](CC2)C(=C)C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.705095 - 118. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643568 - 119. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2035 - 120. Outgoing r'ship
FOUND_INto/from Pycnocycla Aucherana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698967 - 121. Outgoing r'ship
FOUND_INto/from Rhaponticum Repens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1670 - 122. Outgoing r'ship
FOUND_INto/from Robinia Pseudoacacia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1720 - 123. Outgoing r'ship
FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1099120 - 124. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1533433 - 125. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.914001 - 126. Outgoing r'ship
FOUND_INto/from Salvia Palaestina (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698949 - 127. Outgoing r'ship
FOUND_INto/from Salvia Sclarea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698858 - 128. Outgoing r'ship
FOUND_INto/from Satureja Montana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3514 - 129. Outgoing r'ship
FOUND_INto/from Schinus Molle (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1294999 - 130. Outgoing r'ship
FOUND_INto/from Stachys Sylvatica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1275 - 131. Outgoing r'ship
FOUND_INto/from Styrax Benzoin (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1230 - 132. Outgoing r'ship
FOUND_INto/from Styrax Tonkinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1230 - 133. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 134. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 135. Outgoing r'ship
FOUND_INto/from Teucrium Chamaedrys (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699649 - 136. Outgoing r'ship
FOUND_INto/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698249 - 137. Outgoing r'ship
FOUND_INto/from Teucrium Scordium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699649 - 138. Outgoing r'ship
FOUND_INto/from Thymus Fedtschenkoi (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036 - 139. Outgoing r'ship
FOUND_INto/from Thymus Migricus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036 - 140. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643539 - 141. Outgoing r'ship
FOUND_INto/from Torilis Arvensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698788 - 142. Outgoing r'ship
FOUND_INto/from Triphasia Trifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698504 - 143. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 144. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698753 - 145. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 146. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698383 - 147. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700363 - 148. Outgoing r'ship
FOUND_INto/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699492 - 149. Outgoing r'ship
FOUND_INto/from Zataria Multiflora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701104 - 150. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 151. Outgoing r'ship
FOUND_INto/from Zingiber Zerumbet (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1079274