Paeonenoide A
PubChem CID: 12134773
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| Compound Synonyms | Paeonenoide A, CHEBI:69586, CHEMBL1835435, Q27137928, (1S,2S,4S,5R,6R,9S,10S,11R,14R,15S,18S,23R)-9,10-dihydroxy-10-(hydroxymethyl)-6,14,15-trimethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one |
|---|---|
| Topological Polar Surface Area | 99.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 995.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2S,4S,5R,6R,9S,10S,11R,14R,15S,18S,23R)-9,10-dihydroxy-10-(hydroxymethyl)-6,14,15-trimethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Is Pains | False |
| Molecular Formula | C28H40O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QUSTXILFWOVTCK-WEEWHIELSA-N |
| Fcsp3 | 0.8928571428571429 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Paeonenoide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.282 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 472.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 472.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.625756400000001 |
| Inchi | InChI=1S/C28H40O6/c1-15-5-10-26-12-11-25(4)24(3)9-6-16-23(2,8-7-18(30)27(16,32)14-29)20(24)19-21(33-19)28(25,17(26)13-15)34-22(26)31/h16-21,29-30,32H,1,5-14H2,2-4H3/t16-,17-,18+,19+,20-,21+,23+,24-,25+,26+,27-,28-/m1/s1 |
| Smiles | C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2[C@H]4[C@H](O4)[C@@]56[C@]3(CC[C@@]7([C@H]5CC(=C)CC7)C(=O)O6)C)C)(CO)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients