15-Demethylplumieride
PubChem CID: 44593505
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| Compound Synonyms | 15-Demethylplumieride, 132586-69-7, CHEMBL464702, (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-carboxylic acid, 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-, (1S,2'R,4aS,7aS)-, Agoniadin, NSC 609065, (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-carboxylic acid, BDBM50480283, AKOS032948826, FS-10304, Spiro[cyclopenta[c]pyran-7(1H),2'(5'H)-furan]-4-carboxylic acid, 1-(-D-glucopyranosyloxy)-4a,7a-dihydro-4'-(1-hydroxyethyl)-5'-oxo-, [1S-[1,4a,7(R*),7a]]- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| 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)O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2(CCC3CCOC(OC4CCCCO4)C32)O1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 880.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a., Q72547 |
| Iupac Name | (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-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24O12 |
| Scaffold Graph Node Bond Level | O=C1C=CC2(C=CC3C=COC(OC4CCCCO4)C32)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGLAWDIODKKBQZ-SZSWQRSVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -1.237 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.463 |
| Synonyms | 15-demethylplumieride |
| Esol Class | Very soluble |
| Functional Groups | CC1=CCOC1=O, CC=CC, CO, CO[C@H](C)O[C@H]1CCC(C(=O)O)=CO1 |
| Compound Name | 15-Demethylplumieride |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 456.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -1.3757800000000007 |
| Inchi | InChI=1S/C20H24O12/c1-7(22)9-4-20(32-17(9)28)3-2-8-10(16(26)27)6-29-18(12(8)20)31-19-15(25)14(24)13(23)11(5-21)30-19/h2-4,6-8,11-15,18-19,21-25H,5H2,1H3,(H,26,27)/t7-,8+,11+,12+,13+,14-,15+,18-,19-,20+/m0/s1 |
| Smiles | C[C@@H](C1=C[C@@]2(C=C[C@H]3[C@@H]2[C@@H](OC=C3C(=O)O)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 Plumeria Rubra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all