Q104885561
![[object Object]](data:image/png;base64,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)
| Name | Methyl (1s,4as,7s,7as)-7-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylate |
| Wikidata | Q104885561 |
| Mol. formula | C17H24O11 |
| CAS registry number | - |
| Mol. weight | 404.3665 |
Representations
| Temporary LOTUS id | LTS0264346 |
| Name | Methyl (1s,4as,7s,7as)-7-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylate |
| Canonical SMILES | COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]2(O)CO |
| 2D SMILES | COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC2(O)CO |
| IUPAC name | methyl (1S,4aS,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,7H,7aH-cyclopenta[c]pyran-4-carboxylate |
| InChI | InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9-,10-,11-,12+,13-,15+,16+,17-/m1/s1 |
| InChIKey | XJMPAUZQVRGFRE-AYDWLWLASA-N |
| Deep SMILES | could not be computed |
| Murcko Framework | O1C=CC2C=CCC2C1 |
Organism taxonomy
Chemical ontology
| Pathway | Superclass | Class |
| Terpenoids | Monoterpenoids | Iridoids monoterpenoids |
Molecular Properties
| Total atom number | 52 |
| Heavy atom number | 28 |
| Bond count | 30 |
| Number of carbons | 17 |
| Minimal number of rings | 3 |
| Maximal number of rings | 4 |
Molecular Descriptors
| NP-likeness score | 1.36 |
| Alogp | -3.16 |
| Alogp2 | 9.99 |
| Apol | 54.745 |
| Bpol | 34.859 |
| EccentricConnectivityIndexDescriptor | 543 |
| FmfDescriptor | 0.5714 |
| Fsp3 | 0.7059 |
| FragmentComplexityDescriptor | 2160.11 |
| PetitjeanNumber | 0.5 |
| LipinskiRuleOf5Failures | 2 |
| WienerPathNumber | 1915 |
| Xlogp | -2.551 |
| ZagrebIndex | 150 |
| TopoPSA | 175.37 |
Natural Products Online is an open-source open-data portal for natural products cheminformatics. Please submit bug reports, feature requests and general issues through the issues tracker at GitHub. LOTUS is a collaborative project developed and maintained here and there. The code for this web application is released under the MIT license. The code for LOTUS is released under the GNU General Public License v3.0. Copyright © CC-BY-SA 2021