Neoabietinol
PubChem CID: 443476
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| Compound Synonyms | Neoabietinol, Neoabietol, 640-42-6, C11884, [(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol, AC1L9EQN, CHEBI:29654, DTXSID30332104, Q27110208, [(1R,4aR,4bS,10aR)-7-isopropylidene-1,4a-dimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol |
|---|---|
| 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 | CC1CCC2C(CCC3CCCCC32)C1 |
| Np Classifier Class | Abietane diterpenoids, Podocarpane diterpenoids |
| Deep Smiles | OC[C@]C)CCC[C@][C@H]6CCC=CC=CC)C))CC[C@H]%106)))))))))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2C(CCC3CCCCC32)C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32O |
| Scaffold Graph Node Bond Level | C=C1C=C2CCC3CCCCC3C2CC1 |
| Inchi Key | MUBMRBNHMHINMF-LWYYNNOASA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (neo) abietol, neoabietol |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=CC(C)=C(C)C, CO |
| Compound Name | Neoabietinol |
| Exact Mass | 288.245 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.245 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 288.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,17-18,21H,5-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1 |
| Smiles | CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)CO)C)C |
| 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 Asystasia Gangetica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643975 - 2. Outgoing r'ship
FOUND_INto/from Hyptis Suaveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699504 - 3. Outgoing r'ship
FOUND_INto/from Juniperus Phoenicea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698715