Triptonoterpene methyl ether
PubChem CID: 15011611
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| Compound Synonyms | Triptonoterpene methyl ether, (4aS,10aR)-5-Hydroxy-7-isopropyl-8-methoxy-1,1,4a-trimethyl-1,4,4a,9,10,10a-hexahydrophenanthren-2(3H)-one, (4aS,10aR)-5-hydroxy-8-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one, 99694-88-9, CHEMBL3798093, CHEBI:132483, 11-hydroxy-14-methoxyabieta-8,11,13-trien-3-one, Q27225594, 11-hydroxy-14-methoxyabieta-8(14),9(11),12-trien-3-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (4aS,10aR)-5-hydroxy-8-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C21H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SPNKZMRXBVCONG-KKSFZXQISA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.19 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.91 |
| Compound Name | Triptonoterpene methyl ether |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 330.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9911015999999995 |
| Inchi | InChI=1S/C21H30O3/c1-12(2)14-11-15(22)18-13(19(14)24-6)7-8-16-20(3,4)17(23)9-10-21(16,18)5/h11-12,16,22H,7-10H2,1-6H3/t16-,21-/m0/s1 |
| Smiles | CC(C)C1=CC(=C2C(=C1OC)CC[C@@H]3[C@@]2(CCC(=O)C3(C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all