Schweinfurthin F
PubChem CID: 16721018
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| Compound Synonyms | schweinfurthin F, CHEBI:66436, 5-{(E)-2-[(2R,4aR,9aR)-2-hydroxy-5-methoxy-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-7-yl]ethenyl}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol, 5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol, 5-((E)-2-((2R,4aR,9aR)-2-hydroxy-5-methoxy-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-7-yl)ethenyl)-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol, 5-((E)-2-((7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl)ethenyl)-2-(3-methylbut-2-enyl)benzene-1,3-diol, (R,R,R)-Schweinfurthin F, (S,S,S)-Schweinfurthin F, CHEMBL376007, SCHEMBL24867153, BDBM50630095, Q27134997, 929615-03-2 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 774.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C30H38O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BUFNPAYKUGAAAO-HLULBIOLSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.383 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.261 |
| Compound Name | Schweinfurthin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 478.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.109714085714287 |
| Inchi | InChI=1S/C30H38O5/c1-18(2)7-10-22-23(31)14-20(15-24(22)32)9-8-19-13-21-17-26-29(3,4)27(33)11-12-30(26,5)35-28(21)25(16-19)34-6/h7-9,13-16,26-27,31-33H,10-12,17H2,1-6H3/b9-8+/t26-,27-,30-/m1/s1 |
| Smiles | CC(=CCC1=C(C=C(C=C1O)/C=C/C2=CC3=C(C(=C2)OC)O[C@@]4(CC[C@H](C([C@H]4C3)(C)C)O)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acalypha Alnifolia (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Macaranga Bicolor (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Macaranga Conifera (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Macaranga Denticulata (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Macaranga Indica (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Macaranga Peltata (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Macaranga Roxburghi (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Macaranga Sinensis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Macaranga Tanarius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Macaranga Triloba (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Mallotus Tanarius (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Tetracera Alnifolia (Plant) Rel Props:Reference: