Tecomelloside
PubChem CID: 45371554
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| Compound Synonyms | Tecomelloside, AKOS040740321, AK-693/21159002 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1C2CC2C2C(CC3CCCCC3)CCCC12)C1CCCCC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OCOC=CCC6[C@@]CO))O[C@H]3C6OC=O)cccccc6)OC)))OC)))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC1C2CCOC(OC3CCCCO3)C2C2OC12)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 854.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2S,4S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3,4-dimethoxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H30O13 |
| Scaffold Graph Node Bond Level | O=C(OC1C2C=COC(OC3CCCCO3)C2C2OC12)c1ccccc1 |
| Inchi Key | JPLOCWOFCUFHBG-XXZKOEBFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | tecomelloside |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@H](C)OC1CCC=CO1, C[C@@H]1O[C@@]1(C)C, cC(=O)OC, cOC |
| Compound Name | Tecomelloside |
| Exact Mass | 526.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 526.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C24H30O13/c1-31-12-4-3-10(7-13(12)32-2)21(30)35-19-11-5-6-33-22(15(11)24(9-26)20(19)37-24)36-23-18(29)17(28)16(27)14(8-25)34-23/h3-7,11,14-20,22-23,25-29H,8-9H2,1-2H3/t11?,14-,15?,16-,17+,18-,19?,20+,22?,23+,24-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)C(=O)OC2[C@H]3[C@](O3)(C4C2C=COC4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)OC |
| 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 Tecomella Undulata (Plant) Rel Props:Reference:ISBN:9788185042084