Plumieride
PubChem CID: 72319
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| Compound Synonyms | Plumieride, agoniadin, 511-89-7, UNII-71A048XW8V, CHEBI:8275, 71A048XW8V, PLUMIERIDE [MI], methyl (1S,4aS,7R,7aS)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate, DTXSID40199109, NSC 609065, NSC-609065, methyl (1S,4aS,7R,7aS)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-spiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate, (1S,2R,4AS,7AS)-1-(.BETA.-D-GLUCOPYRANOSYLOXY)-4A,7A-DIHYDRO-4-((1S)-1-HYDROXYETHYL)-5-OXOSPIRO(CYCLOPENTA(C)PYRAN-7(1H),2(5H)-FURAN)-4-CARBOXYLIC ACID METHYL ESTER, SPIRO(CYCLOPENTA(C)PYRAN-7(1H),2'(5'H)-FURAN)-4-CARBOXYLIC ACID, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-4A,7A-DIHYDRO-4'-((1S)-1-HYDROXYETHYL)-5'-OXO-, METHYL ESTER, (1S,2'R,4AS,7AS)-, Spiro(cyclopenta(c)pyran-7(1H),2'(5'H)-furan)-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-4a,7a-dihydro-4-(1-hydroxyethyl)-5'-oxo-, methyl ester, (1S-(1alpha,4aalpha,7alpha(R*),7aalpha))-, AC1L2HUJ, AC1Q6BJ5, Methyl (1S,4ar,7R,7as)-4'-((1S)-1-hydroxyethyl)-5'-oxo-1-(((2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-4a,7a-dihydro-1H,5'H-spiro(cyclopenta(c)pyran-7,2'-furan)-4-carboxylic acid, Methyl (1S,4ar,7R,7as)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-1-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid, methyl (1S,4aS,7R,7aS)-4'-((1S)-1-hydroxyethyl)-5'-oxo-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyspiro(4a,7a-dihydro-1H-cyclopenta(c)pyran-7,2'-furan)-4-carboxylate, methyl (1S,4aS,7R,7aS)-4'-((1S)-1-hydroxyethyl)-5'-oxo-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-spiro(4a,7a-dihydro-1H-cyclopenta(c)pyran-7,2'-furan)-4-carboxylate, SureCN419720, SCHEMBL419720, CHEMBL464470, DTXCID20121600, HY-N3041, BDBM50480285, AKOS032948813, FS-9946, Plumieride, >=95% (LC/MS-ELSD), NCGC00347624-02, DA-60849, CS-0023073, C09797, Q27108027, (1S,2R,4AS,7AS)-1-(BETA-D-GLUCOPYRANOSYLOXY)-4A,7A-DIHYDRO-4-((1S)-1-HYDROXYETHYL)-5-OXOSPIRO(CYCLOPENTA(C)PYRAN-7(1H),2(5H)-FURAN)-4-CARBOXYLIC ACID METHYL ESTER, Methyl (1S,4aS,7R,7aS)-4'-((S)-1-hydroxyethyl)-5'-oxo-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate, SPIRO(CYCLOPENTA(C)PYRAN-7(1H),2'(5'H)-FURAN)-4-CARBOXYLIC ACID, 1-(BETA-D-GLUCOPYRANOSYLOXY)-4A,7A-DIHYDRO-4'-((1S)-1-HYDROXYETHYL)-5'-OXO-, METHYL ESTER, (1S,2'R,4AS,7AS)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2(CCC3CCCC(CC4CCCCC4)C32)C1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@]C=C5))OC=O)C=C5)[C@@H]O)C))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2(CCC3CCOC(OC4CCCCO4)C32)O1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 896.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a., Q72547 |
| Iupac Name | methyl (1S,4aS,7R,7aS)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H26O12 |
| Scaffold Graph Node Bond Level | O=C1C=CC2(C=CC3C=COC(OC4CCCCO4)C32)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AOPMSFXOYJXDNJ-IRFSQMTFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6190476190476191 |
| Logs | -1.398 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.346 |
| Synonyms | plumieride |
| Esol Class | Very soluble |
| Functional Groups | CC1=CCOC1=O, CC=CC, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1 |
| Compound Name | Plumieride |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 470.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.604647400000001 |
| Inchi | InChI=1S/C21H26O12/c1-8(23)10-5-21(33-18(10)28)4-3-9-11(17(27)29-2)7-30-19(13(9)21)32-20-16(26)15(25)14(24)12(6-22)31-20/h3-5,7-9,12-16,19-20,22-26H,6H2,1-2H3/t8-,9+,12+,13+,14+,15-,16+,19-,20-,21+/m0/s1 |
| Smiles | C[C@@H](C1=C[C@@]2(C=C[C@H]3[C@@H]2[C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC1=O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Salicina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Achillea Wilhelmsii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Allamanda Cathartica (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Allamanda Schottii (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138 - 5. Outgoing r'ship
FOUND_INto/from Backhousia Angustifolia (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Blighia Welwitschii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Crescentia Cujete (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042145 - 8. Outgoing r'ship
FOUND_INto/from Cunninghamia Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Dioscorea Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Juniperus Ashei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Kalanchoe Blossfeldiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Plumeria Alba (Plant) Rel Props:Reference:ISBN:9788185042084 - 13. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Sassafras Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Tanacetum Nubigenum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all