Peroxisomicine A1
PubChem CID: 11386735
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| Compound Synonyms | Peroxisomicine a1, Karwinskia toxin T-514, Toxin T 514, UNII-Q308RHT4PV, 110270-61-6, Q308RHT4PV, T 514, Karwinskia humboldtiana toxin, T-514, BRN 2687083, TOXIN T-514, 2',6-Dimethyl-1,2',5',6,9,10'-hexahydroxy-2',3',6,7-tetrahydro-(2,9'-bianthracene)-4',8(1'H,5H)-dione, (2,9'-BIANTHRACENE)-4',8(1'H,5H)-DIONE, 2',3',6,7-TETRAHYDRO-1,2',5',6,9,10'-HEXAHYDROXY-2',6-DIMETHYL-, (2S,2'S,6S)-, (2,9'-Bianthracene)-4',8(1'H,5H)-dione, 2',3',6,7-tetrahydro-2',6-dimethyl-1,2',5',6,9,10'-hexahydroxy-, (3S)-3,8,9-trihydroxy-3-methyl-7-[(2S)-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-2,4-dihydroanthracen-1-one, (3S)-3,8,9-trihydroxy-3-methyl-7-((2S)-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl)-2,4-dihydroanthracen-1-one, CHEMBL3355662, T-514, Q27286939 |
|---|---|
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 970.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3S)-3,8,9-trihydroxy-3-methyl-7-[(2S)-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-2,4-dihydroanthracen-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C30H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FBPZAGOTWAVQJH-KYJUHHDHSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -3.773 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.601 |
| Compound Name | Peroxisomicine A1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 514.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.094059684210528 |
| Inchi | InChI=1S/C30H26O8/c1-29(37)9-14-8-13-6-7-16(26(34)22(13)27(35)21(14)19(32)11-29)23-15-4-3-5-18(31)24(15)28(36)25-17(23)10-30(2,38)12-20(25)33/h3-8,31,34-38H,9-12H2,1-2H3/t29-,30-/m0/s1 |
| Smiles | C[C@@]1(CC2=C(C(=O)C1)C(=C3C(=C2)C=CC(=C3O)C4=C5C[C@](CC(=O)C5=C(C6=C4C=CC=C6O)O)(C)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aspilia Parvifolia (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Atriplex Parvifolia (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Commiphora Parvifolia (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Garcinia Parvifolia (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Gynochthodes Parvifolia (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Karwinskia Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Karwinskia Subcordata (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Krameria Parvifolia (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Mitragyna Parvifolia (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Turraea Parvifolia (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Ulmus Parvifolia (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Xylopia Parvifolia (Plant) Rel Props:Reference: