Nardostachin
PubChem CID: 196699
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| Compound Synonyms | Nardostachin, 114687-82-0, [(1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-(3-methylbutanoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate, DTXSID80150830, Butanoic acid, 3-methyl-, (1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-1-(3-methyl-1-oxobutoxy)cyclopenta(c)pyran-4-yl)methyl ester, (1S-(1alpha,4aalpha,6alpha,7alpha,7aalpha))-, (-)-Nardostachin, ((1S,4AS,6S,7R,7ar)-6-hydroxy-7-methyl-1-((3-methylbutanoyl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-yl)methyl 3-methylbutanoic acid, ((1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-(3-methylbutanoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-4-yl)methyl 3-methylbutanoate, [(1S,4AS,6S,7R,7ar)-6-hydroxy-7-methyl-1-[(3-methylbutanoyl)oxy]-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoic acid, Butanoic acid, 3-methyl-, [1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-1-(3-methyl-1-oxobutoxy)cyclopenta[c]pyran-4-yl]methyl ester, [1S-(1alpha,4aalpha,6alpha,7alpha,7aalpha)]-, Nardostachin, (-)-, EGX9ZFG846, DTXCID5073321, [(1S,4aS,6S,7R,7aS)-1,4a,5,6,7,7a-Hexahydro-6-hydroxy-7-methyl-1-(3-methyl-1-oxobutoxy)cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate, Butanoic acid, 3-methyl-, [(1S,4aS,6S,7R,7aS)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-1-(3-methyl-1-oxobutoxy)cyclopenta[c]pyran-4-yl]methyl ester |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-(3-methylbutanoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XNBHVNRFMHXLMZ-ODLFONTESA-N |
| Fcsp3 | 0.8 |
| Logs | -3.934 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.105 |
| Compound Name | Nardostachin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4079140000000008 |
| Inchi | InChI=1S/C20H32O6/c1-11(2)6-17(22)24-9-14-10-25-20(26-18(23)7-12(3)4)19-13(5)16(21)8-15(14)19/h10-13,15-16,19-21H,6-9H2,1-5H3/t13-,15+,16-,19+,20-/m0/s1 |
| Smiles | C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2COC(=O)CC(C)C)OC(=O)CC(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kopsia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ribes Sanguineum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Stachys Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients