(3S,4E,6S,8Z,11S,16R)-6,16-dihydroxy-8-(hydroxymethyl)-4,15,15-trimethyltricyclo[9.3.1.13,14]hexadeca-1(14),4,8-trien-2-one
PubChem CID: 162948750
Connections displayed (default: 10).
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,4E,6S,8Z,11S,16R)-6,16-dihydroxy-8-(hydroxymethyl)-4,15,15-trimethyltricyclo[9.3.1.13,14]hexadeca-1(14),4,8-trien-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PLSLPANFUZMMNZ-DNLMZOLDSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.72 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.148 |
| Compound Name | (3S,4E,6S,8Z,11S,16R)-6,16-dihydroxy-8-(hydroxymethyl)-4,15,15-trimethyltricyclo[9.3.1.13,14]hexadeca-1(14),4,8-trien-2-one |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.276128 |
| Inchi | InChI=1S/C20H28O4/c1-11-8-14(22)9-12(10-21)4-5-13-6-7-15-17(20(13,2)3)19(24)16(11)18(15)23/h4,8,13-14,16,18,21-23H,5-7,9-10H2,1-3H3/b11-8+,12-4-/t13-,14-,16+,18+/m1/s1 |
| Smiles | C/C/1=C\[C@H](C/C(=C/C[C@@H]2CCC3=C(C2(C)C)C(=O)[C@@H]1[C@H]3O)/CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picris Kamtschatica (Plant) Rel Props:Source_db:cmaup_ingredients