Physcion 8-gentiobioside
PubChem CID: 442762
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Physcion 8-gentiobioside, Physcion diglucoside, 84268-38-2, Physcion-8-O-, A-gentiobioside, CHEMBL3634702, Physcion 8-O-beta-D-gentiobioside, 1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione, PHYSCION-8-O-BETA-GENTIOBIOSIDE, SCHEMBL4743854, CHEBI:27598, BDBM50133036, HY-N10371, LMPK13040012, CS-0435550, E89004, Q27103214, 8-hydroxy-3-methoxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 242.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2C(CC3CCCC(CCC4CCCCC4)C3)CCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@H]O[C@@H]OcccOC))ccc6C=O)ccC6=O))cccc6O)))C)))))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2C(OC3CCCC(COC4CCCCO4)O3)CCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 997.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P34913 |
| Iupac Name | 1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT862 |
| Xlogp | -0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H32O15 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2c(OC3CCCC(COC4CCCCO4)O3)cccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMXXCMGLMRYEQD-BFTLVBKUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -3.421 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.029 |
| Synonyms | physcion-8-o-beta-d-gentiobioside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cC(c)=O, cO, cOC, cO[C@@H](C)OC |
| Compound Name | Physcion 8-gentiobioside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 608.5 |
| 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 | -2.784215427906978 |
| Inchi | InChI=1S/C28H32O15/c1-9-3-11-17(13(30)4-9)22(34)18-12(19(11)31)5-10(39-2)6-14(18)41-28-26(38)24(36)21(33)16(43-28)8-40-27-25(37)23(35)20(32)15(7-29)42-27/h3-6,15-16,20-21,23-30,32-33,35-38H,7-8H2,1-2H3/t15-,16-,20-,21-,23+,24+,25-,26-,27-,28-/m1/s1 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Cassia Tora (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhamnus Virgata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rheum Australe (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all