(4S,7S,8S,11S)-6-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-2-one
PubChem CID: 44593378
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| Compound Synonyms | CHEMBL462113 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC3C(CC4CCCCC4)CCC1C23 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=C[C@@H]5OC8=O)))))CO))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1OC2CCC3C(OC4CCCCO4)OCC1C23 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 645.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | (4S,7S,8S,11S)-6-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H20O10 |
| Scaffold Graph Node Bond Level | O=C1OC2C=CC3C(OC4CCCCO4)OC=C1C23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BDLDISNCZVBVKG-YYFGDFGFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6875 |
| Logs | -0.931 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.329 |
| Synonyms | deacetyl asperuloside, deacetylasperuloside, deacetylasperulosidie |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=CC, CO, CO[C@H](C)O[C@H]1C[C@@H]2COC(=O)C2=CO1 |
| Compound Name | (4S,7S,8S,11S)-6-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 372.32 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.0007212000000003105 |
| Inchi | InChI=1S/C16H20O10/c17-2-5-1-7-10-6(14(22)24-7)4-23-15(9(5)10)26-16-13(21)12(20)11(19)8(3-18)25-16/h1,4,7-13,15-21H,2-3H2/t7-,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1 |
| Smiles | C1=C([C@@H]2[C@@H]3[C@H]1OC(=O)C3=CO[C@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO |
| 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 Morinda Angustifolia (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Morinda Coreia (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Morinda Lucida (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Morinda Morindoides (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Morinda Pubescens (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Morinda Reticulata (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Morinda Tinctoria (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Morinda Tomentosa (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Morinda Umbellata (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Oldenlandia Corymbosa (Plant) Rel Props:Reference:ISBN:9788185042145 - 12. Outgoing r'ship
FOUND_INto/from Paederia Foetida (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042053 - 13. Outgoing r'ship
FOUND_INto/from Paeonia Emodi (Plant) Rel Props:Reference:ISBN:9788185042053