(1S,2S,6S,7R,8R)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene
PubChem CID: 101607926
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| Compound Synonyms | alpha-Ylangene, Q22026403 |
|---|---|
| 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 | C1CC2C3CCCC2C3C1 |
| Np Classifier Class | Copaane sesquiterpenoids |
| Deep Smiles | CC[C@H]CC[C@][C@@H][C@@H]6[C@H]4C=CC6))C)))))C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2C3CCCC2C3C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 312.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2S,6S,7R,8R)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CC2C3CCCC2C3C1 |
| Inchi Key | VLXDPFLIRFYIME-KHMAMNHCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | alpha-ylangene, alpha-ylangene*, aylangene, ylangene, alpha, α- ylangene, α-ylangene |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C |
| Compound Name | (1S,2S,6S,7R,8R)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1 |
| Smiles | CC1=CC[C@H]2[C@@H]3[C@@H]1[C@]2(CC[C@@H]3C(C)C)C |
| 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 Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1331142 - 4. Outgoing r'ship
FOUND_INto/from Ageratum Conyzoides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643558 - 5. Outgoing r'ship
FOUND_INto/from Ageratum Houstonianum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700579 - 6. Outgoing r'ship
FOUND_INto/from Aglaia Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199907/08)14:4<219::aid-ffj815>3.0.co;2-%23 - 7. Outgoing r'ship
FOUND_INto/from Allamanda Cathartica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699526 - 8. Outgoing r'ship
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FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700690 - 18. Outgoing r'ship
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FOUND_INto/from Salvia Verbenaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700369 - 130. Outgoing r'ship
FOUND_INto/from Salvia Virgata (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199901/02)14:1<45::aid-ffj774>3.0.co;2-s - 131. Outgoing r'ship
FOUND_INto/from Sassafras Albidum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700592 - 132. Outgoing r'ship
FOUND_INto/from Satureja Hortensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206 - 133. Outgoing r'ship
FOUND_INto/from Schinus Molle (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1294999 - 134. Outgoing r'ship
FOUND_INto/from Scutellaria Baicalensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643741 - 135. Outgoing r'ship
FOUND_INto/from Solidago Canadensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.901612 - 136. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643343 - 137. Outgoing r'ship
FOUND_INto/from Stachys Byzantina (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712262 - 138. Outgoing r'ship
FOUND_INto/from Stachys Lavandulifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1221741 - 139. Outgoing r'ship
FOUND_INto/from Stachys Sylvatica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1275 - 140. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1364 - 141. Outgoing r'ship
FOUND_INto/from Teucrium Chamaedrys (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699649 - 142. Outgoing r'ship
FOUND_INto/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1493406 - 143. Outgoing r'ship
FOUND_INto/from Teucrium Quadrifarium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1141067 - 144. Outgoing r'ship
FOUND_INto/from Teucrium Scordium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699649 - 145. Outgoing r'ship
FOUND_INto/from Thymus Pulegioides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644041 - 146. Outgoing r'ship
FOUND_INto/from Thymus Serpyllum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643419 - 147. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643539 - 148. Outgoing r'ship
FOUND_INto/from Torilis Arvensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698788 - 149. Outgoing r'ship
FOUND_INto/from Uvaria Narum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699463 - 150. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199709/10)12:5<359::aid-ffj660>3.0.co;2-g - 151. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698971 - 152. Outgoing r'ship
FOUND_INto/from Xanthium Orientale (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3084 - 153. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700363 - 154. Outgoing r'ship
FOUND_INto/from Zanthoxylum Armatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3381 - 155. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698692 - 156. Outgoing r'ship
FOUND_INto/from Ziziphora Clinopodioides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643565