3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-5,12,14-trihydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID: 73356794
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| Compound Synonyms | CHEMBL2419854 |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-5,12,14-trihydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C29H44O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYNXIMRHBXPXLL-KRRSKSLRSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -4.164 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.702 |
| Compound Name | 3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-5,12,14-trihydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 568.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9802920000000042 |
| Inchi | InChI=1S/C29H44O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,14,16-20,22-25,30-31,33-37H,3-8,10-13H2,1-2H3/t14-,16-,17+,18+,19-,20+,22-,23+,24+,25-,26-,27-,28-,29-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Antiaris Africana (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Antiaris Toxicaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Antiaris Welwitschii (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Lagenandra Toxicaria (Plant) Rel Props:Reference: