Pinen-10-yl vicianoside
PubChem CID: 3036428
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| Compound Synonyms | Pinen-10-yl vicianoside, 88623-94-3, (2R,3S,4S,5R,6S)-2-[(Z)-(6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene)-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol, (6,6-Dimethylbicyclo(3.1.1)hept-2-ylidene)methyl 6-O-alpha-L-arabinopyranosyl-beta-D-Glucopyranoside (1S-(1alpha,2Z,5alpha))-, beta-D-Glucopyranoside, (6,6-dimethylbicyclo(3.1.1)hept-2-ylidene)methyl 6-O-alpha-L-arabinopyranosyl-, (1S-(1alpha,2Z,5alpha))- |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-[(Z)-(6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene)-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C21H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QIJSFUZTJUWHOM-GAHLHGJXSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -2.995 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.853 |
| Compound Name | Pinen-10-yl vicianoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 446.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.2543566000000008 |
| Inchi | InChI=1S/C21H34O10/c1-21(2)8-4-5-9(10(21)6-8)17(30-20-15(26)12(23)11(22)7-29-20)18-14(25)13(24)16(27)19(28-3)31-18/h8,10-16,18-20,22-27H,4-7H2,1-3H3/b17-9-/t8?,10?,11-,12-,13-,14-,15+,16+,18+,19-,20-/m0/s1 |
| Smiles | CC1(C2CC/C(=C(\[C@H]3[C@H]([C@@H]([C@H]([C@H](O3)OC)O)O)O)/O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)/C1C2)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agastache Rugosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Paeonia Lactiflora (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Schizonepeta Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all