Phlogacanatholide B
PubChem CID: 11313573
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| Compound Synonyms | 830347-16-5, (4R,4aS,7S,10aR,11bR)-7-hydroxy-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one, Phlogacanatholide B, AKOS040762178, CS-0149552 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 661.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4R,4aS,7S,10aR,11bR)-7-hydroxy-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YTFCPUQQLYHDRF-VCNAKFCDSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.42 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.252 |
| Compound Name | Phlogacanatholide B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.032128 |
| Inchi | InChI=1S/C20H28O4/c1-11-16-14(24-18(11)23)9-13-12(17(16)22)5-6-15-19(2,10-21)7-4-8-20(13,15)3/h14-15,17,21-22H,4-10H2,1-3H3/t14-,15-,17+,19+,20+/m1/s1 |
| Smiles | CC1=C2[C@@H](CC3=C([C@@H]2O)CC[C@H]4[C@]3(CCC[C@@]4(C)CO)C)OC1=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phlogacanthus Curviflorus (Plant) Rel Props:Source_db:cmaup_ingredients