Daucol
PubChem CID: 442363
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| Compound Synonyms | Daucol, Daucol [MI], (-)-Daucol, 887-08-1, UNII-I0ZU59LV27, I0ZU59LV27, (3R,3aS,6S,7S,8aR)-Octahydro-6,8a-dimethyl-3-(1-methylethyl)-1H-3a,6-epoxyazulen-7-ol, 1H-3a,6-Epoxyazulen-7-ol, octahydro-6,8a-dimethyl-3-(1-methylethyl)-, (3R,3aS,6S,7S,8aR)-, DTXSID90331810, (1S,2R,5R,7S,8S)-5,8-dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-7-ol, C09652, 1H-3a,6-Epoxyazulen-7-ol, 2,3,4,5,6,7.alpha.,8,8a-octahydro-3.alpha.-isopropyl-6.beta.,8a.alpha.-dimethyl-, (-)-, cis-5.beta.,8.beta.-Epoxydaucan-9.alpha.-ol, AC1L9COK, (1S,2R,5R,7S,8S)-5,8-dimethyl-2-propan-2-yl-11-oxatricyclo(6.2.1.01,5)undecan-7-ol, 1H-3a,6-Epoxyazulen-7-ol, octahydro-6,8a-dimethyl-3-(1-methylethyl)-, [3R-(3.alpha.,3a.alpha.,6.alpha.,7.beta.,8a.alpha.)]-, cis-5beta,8beta-Epoxydaucan-9alpha-ol (Daucol), CHEBI:4329, DTXCID40282904, cis-5beta,8beta-Epoxydaucan-9alpha-ol, Q27106340, 1H-3a,6-Epoxyazulen-7-ol, 2,3,4,5,6,7alpha,8,8a-octahydro-3alpha-isopropyl-6beta,8aalpha-dimethyl-, (-)-, 1H-3a,6-Epoxyazulen-7-ol, octahydro-6,8a-dimethyl-3-(1-methylethyl)-, (3R-(3alpha,3aalpha,6alpha,7beta,8aalpha))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3CCC2(C1)C3 |
| Np Classifier Class | Daucane sesquiterpenoids |
| Deep Smiles | CC[C@H]CC[C@][C@]5CC[C@@]O5)C)[C@H]C7)O))))))C)))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Oxanes |
| Scaffold Graph Node Level | C1CC2CCC3CCC2(C1)O3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,5R,7S,8S)-5,8-dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-7-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O2 |
| Scaffold Graph Node Bond Level | C1CC2CCC3CCC2(C1)O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLIUMVVQGMLOJG-SEBNEYGDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.219 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.416 |
| Synonyms | daucol, daucol (11), daucol* |
| Esol Class | Soluble |
| Functional Groups | CO, COC |
| Compound Name | Daucol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.1041002000000004 |
| Inchi | InChI=1S/C15H26O2/c1-10(2)11-5-6-13(3)9-12(16)14(4)7-8-15(11,13)17-14/h10-12,16H,5-9H2,1-4H3/t11-,12+,13-,14+,15+/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@]2([C@]13CC[C@](O3)([C@H](C2)O)C)C |
| Nring | 15.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Calcarata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698941 - 2. Outgoing r'ship
FOUND_INto/from Alpinia Malaccensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1374216 - 3. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Eryngium Foetidum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.960277 - 5. Outgoing r'ship
FOUND_INto/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1503068 - 6. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1363001 - 7. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1321504