Jatamanvaltrate I
PubChem CID: 42638124
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| Compound Synonyms | JATAMANVALTRATE I, ((1S,6S,7R,7aS)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta(c)pyran-7-yl)methyl 2-hydroxybenzoate, [(1S,6S,7R,7aS)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate, CHEMBL551298, 1134138-78-5 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,6S,7R,7aS)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C29H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUCHWPNAQOIPNG-IPGTZRFSSA-N |
| Fcsp3 | 0.5172413793103449 |
| Logs | -4.295 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.673 |
| Compound Name | Jatamanvaltrate I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 560.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.452695200000001 |
| Inchi | InChI=1S/C29H36O11/c1-16(2)10-24(32)36-13-19-14-37-28(40-25(33)11-17(3)4)26-21(19)12-23(39-18(5)30)29(26,35)15-38-27(34)20-8-6-7-9-22(20)31/h6-9,12,14,16-17,23,26,28,31,35H,10-11,13,15H2,1-5H3/t23-,26+,28-,29+/m0/s1 |
| Smiles | CC(C)CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@@]2(COC(=O)C3=CC=CC=C3O)O)OC(=O)C)OC(=O)CC(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Valeriana Amurensis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Valeriana Cardamines (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Valeriana Dubia (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Valeriana Fedtschenkoi (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Valeriana Hardwickii (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansii (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Valeriana Laxiflora (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Valeriana Leschenaultia (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Valeriana Microphylla (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Valeriana Wallichii (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Valeriana Wolgensis (Plant) Rel Props:Reference: