21alpha-Hydroxyfriedelan-3-one
PubChem CID: 3085172
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| Compound Synonyms | 21alpha-Hydroxyfriedelan-3-one, 21-Hydroxyfriedelan-3-one, 59995-80-1, (4R,4aS,6aS,6aS,6bR,8aS,10R,12aR,14aS,14bS)-10-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one, D:A-Friedooleanan-3-one, 21-hydroxy-, (21alpha)-, SCHEMBL3709004, 21 alpha-hydroxyfriedelan-3-one, DTXSID70975413, 10-Hydroxy-4,4a,6b,8a,11,11,12b,14a-octamethylicosahydropicen-3(2H)-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Np Classifier Class | Friedelane triterpenoids |
| Deep Smiles | O=CCC[C@@H][C@][C@H]6C))C)CC[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)[C@@H]C6)O)))))C)))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (4R,4aS,6aS,6aS,6bR,8aS,10R,12aR,14aS,14bS)-10-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O2 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLNRAGRUEHHINT-ZXNIMFAASA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9666666666666668 |
| Logs | -5.378 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.65 |
| Synonyms | 21alpha-hydroxyfriedelan-3-one, 21α-hydroxy friedelan-3-one, 21α-hydroxyfriedelan-3-one |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | 21alpha-Hydroxyfriedelan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 442.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.795013600000001 |
| Inchi | InChI=1S/C30H50O2/c1-19-20(31)9-10-21-27(19,5)12-11-22-28(21,6)14-16-30(8)23-17-25(2,3)24(32)18-26(23,4)13-15-29(22,30)7/h19,21-24,32H,9-18H2,1-8H3/t19-,21+,22-,23+,24+,26-,27+,28-,29+,30-/m0/s1 |
| Smiles | C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC([C@@H](C5)O)(C)C)C)C)C)C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Gracilipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Phyllanthus Reticulatus (Plant) Rel Props:Reference:ISBN:9788172360818 - 3. Outgoing r'ship
FOUND_INto/from Populus Yunnanensis (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Sageretia Thea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all