NSC 299936
PubChem CID: 326995
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| Compound Synonyms | (+)-Totarol, 4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol, trans-Totarol, NSC 299936, trans-Totarol, Totarol, 411239-21-9, TOTAROL (B637832K176), Podocarpa-8,11,13-trien-13-ol, 14-isopropyl-, SCHEMBL1839596, CHEMBL1999971, DTXSID90859428, CHEBI:188167, BCP15142, NSC299936, AKOS015916457, NCI60_002516, XT170624, DB-051898, Podocarpa-8,13-trien-13-ol, 14-isopropyl-, 14-Isopropylpodocarpa-8,11,13-trien-13-ol #, 14-(Propan-2-yl)podocarpa-8,11,13-trien-13-ol, Q67880143, 8,11,13-Totaratrien-13-ol - Thuja plicata (western red cedar), 2-Phenanthrenol,5,6,7,8,8a,9,10-octahydro-4b,8,8-trimethyl-1-(1-methylethyl)-, (4bS-trans)- |
|---|---|
| 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 | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Totarane diterpenoids |
| Deep Smiles | CCccO)cccc6CCCC6C)CCCC6C)C)))))))))))))))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H30O |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCC1CCCCC21 |
| Inchi Key | ZRVDANDJSTYELM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | trans-totarol |
| Esol Class | Moderately soluble |
| Functional Groups | cO |
| Compound Name | NSC 299936, trans-Totarol, Totarol |
| Exact Mass | 286.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.23 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 286.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H30O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h8-9,13,17,21H,6-7,10-12H2,1-5H3 |
| Smiles | CC(C)C1=C(C=CC2=C1CCC3C2(CCCC3(C)C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cupressus Cashmeriana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712130 - 2. Outgoing r'ship
FOUND_INto/from Cupressus Funebris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712130 - 3. Outgoing r'ship
FOUND_INto/from Cupressus Lusitanica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554249 - 4. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698345 - 5. Outgoing r'ship
FOUND_INto/from Juniperus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699942 - 6. Outgoing r'ship
FOUND_INto/from Juniperus Phoenicea (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643625 - 7. Outgoing r'ship
FOUND_INto/from Juniperus Pseudosabina (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700954 - 8. Outgoing r'ship
FOUND_INto/from Juniperus Rigida (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698461