Carpinontriol A
PubChem CID: 637439
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| Compound Synonyms | Carpinontriol A, (8R,11R,12S)-3,8,11,12,17-pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one, carpinontriols A, CHEMBL484422, AKOS040762849, 473451-72-8, 3,8,11,12,17-Pentahydroxy-tricyclo[12.3.1.1^(2,6)]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one, InChI=1/C19H20O6/c20-14-3-1-10-5-12(14)13-6-11(2-4-15(13)21)8-17(23)19(25)9-18(24)16(22)7-10/h1-6,16-18,20-24H,7-9H2/t16-,17+,18+/m0/s, rel-(8R,11R,12S)-3,8,11,12,17-pentahydroxytricyclo[12.3.1.1~2,6~]nonadeca-1(18),2(19),3,5,14,16-hexaen-9-one, tricyclo[12.3.1.1~2,6~]nonadeca-1(18),2,4,6(19),14,16-hexaen-9-one, 3,8,11,12,17-pentahydroxy-, (8R,11R,12S)- |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (8R,11R,12S)-3,8,11,12,17-pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C19H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJFDNLWGPQQYCU-RCCFBDPRSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -2.919 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.547 |
| Compound Name | Carpinontriol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9728505999999997 |
| Inchi | InChI=1S/C19H20O6/c20-14-3-1-10-5-12(14)13-6-11(2-4-15(13)21)8-17(23)19(25)9-18(24)16(22)7-10/h1-6,16-18,20-24H,7-9H2/t16-,17+,18+/m0/s1 |
| Smiles | C1[C@@H]([C@@H](CC(=O)[C@@H](CC2=CC(=C(C=C2)O)C3=C(C=CC1=C3)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carpinus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients