Griffipavixanthone
PubChem CID: 60151566
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| Compound Synonyms | Griffipavixanthone, 219649-95-3, (8S,8aS,12aR)-1,3,6,7-tetrahydroxy-9,9,11-trimethyl-8-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)-8,8a,10,12a-tetrahydroindeno[1,2-a]xanthen-13-one, (8S,8aS,12aR)-1,3,6,7-tetrahydroxy-9,9,11-trimethyl-8-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)-8,8a,10,12a-tetrahydroindeno(1,2-a)xanthen-13-one, CHEMBL3314604, SCHEMBL18155272, GLXC-17118, rel-(+)-(8R,8aR,12aS)-8a,9,10,12a-Tetrahydro-1,3,6,7-tetrahydroxy-9,9,11-trimethyl-8-(3,4,6,8-tetrahydroxy-9-oxo-9H-xanthen-1-yl)indeno[1,2-a]xanthen-13(8H)-one, FLBG-1108, NSC801686, NSC804759, AKOS032961672, FS-9580, NSC-801686, NSC-804759, DA-53701 |
|---|---|
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (8S,8aS,12aR)-1,3,6,7-tetrahydroxy-9,9,11-trimethyl-8-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)-8,8a,10,12a-tetrahydroindeno[1,2-a]xanthen-13-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C36H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KAPVRSRPLHVWCH-JNFGOLMQSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.249 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.441 |
| Compound Name | Griffipavixanthone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 652.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.73113626666667 |
| Inchi | InChI=1S/C36H28O12/c1-11-4-15-21-26(32(45)33(46)35-27(21)31(44)25-17(40)6-13(38)8-20(25)48-35)22(28(15)36(2,3)10-11)14-9-18(41)29(42)34-23(14)30(43)24-16(39)5-12(37)7-19(24)47-34/h4-9,15,22,28,37-42,45-46H,10H2,1-3H3/t15-,22-,28-/m0/s1 |
| Smiles | CC1=C[C@@H]2[C@@H]([C@H](C3=C(C(=C4C(=C23)C(=O)C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C7=C6C(=O)C8=C(C=C(C=C8O7)O)O)O)O)C(C1)(C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cistanche Salsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Garcinia Esculenta (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Oblongifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Garcinia Virgata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Neomeris Annulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Piper Wightii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Trifolium Resupinatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Zanthoxylum Decaryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all