Dorstenic acid A
PubChem CID: 636572
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| Compound Synonyms | Dorstenic acid A, 3-[(3R,4S,5R,8S,9R,10S,13R,14R,17R)-3-hydroxy-5,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-1,2,4,6,7,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanoic acid |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 817.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[(3R,4S,5R,8S,9R,10S,13R,14R,17R)-3-hydroxy-5,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-1,2,4,6,7,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 8.5 |
| Molecular Formula | C30H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SIOVBNIZEHKFNA-PTBUCUQJSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.444 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.092 |
| Compound Name | Dorstenic acid A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.740607400000002 |
| Inchi | InChI=1S/C30H50O3/c1-19(2)21-9-10-22-26(21,5)15-17-29(8)23-13-14-30(33,20(3)4)24(11-12-25(31)32)27(23,6)16-18-28(22,29)7/h19,21-24,33H,3,9-18H2,1-2,4-8H3,(H,31,32)/t21-,22-,23+,24+,26-,27-,28+,29-,30+/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC[C@@]([C@H]4CCC(=O)O)(C(=C)C)O)C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agathis Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daiswa Dunniana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Echium Italicum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Salvia Oxyodon (Plant) Rel Props:Source_db:cmaup_ingredients