Pachyphyllone
PubChem CID: 44566415
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| Compound Synonyms | pachyphyllone, (1R,4S,9R)-11-hydroxy-5,5-dimethyl-13-propan-2-yl-15-oxatetracyclo(7.5.2.01,10.04,9)hexadeca-10,13-dien-12-one, (1R,4S,9R)-11-hydroxy-5,5-dimethyl-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadeca-10,13-dien-12-one, CHEMBL491878, DTXSID101030160, Q7122190 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 639.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4S,9R)-11-hydroxy-5,5-dimethyl-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadeca-10,13-dien-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UXYAZXBEJDOGCG-VHKYSDTDSA-N |
| Fcsp3 | 0.75 |
| Logs | -5.315 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.668 |
| Compound Name | Pachyphyllone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1740341999999995 |
| Inchi | InChI=1S/C20H28O3/c1-12(2)13-10-20-9-6-14-18(3,4)7-5-8-19(14,11-23-20)17(20)16(22)15(13)21/h10,12,14,22H,5-9,11H2,1-4H3/t14-,19+,20+/m0/s1 |
| Smiles | CC(C)C1=C[C@]23CC[C@@H]4[C@@](C2=C(C1=O)O)(CCCC4(C)C)CO3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Clevelandii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Salvia Pachyphylla (Plant) Rel Props:Source_db:cmaup_ingredients