gamma-Rubromycin
PubChem CID: 5464075
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| Compound Synonyms | gamma-Rubromycin, 27267-71-6, methyl (2S)-4',9',10-trihydroxy-7'-methoxy-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate, .gamma.-Rubromycin, DTXSID90181716, AT25340, methyl (2S)-4',9',10-trihydroxy-7'-methoxy-5',8',9-trioxo-spiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f]benzofuran]-7-carboxylate, Methyl 4,9,10'-trihydroxy-7-methoxy-5,8,9'-trioxo-4',5,8,9'-tetrahydro-3H,3'H-spiro[naphtho[2,3-b]furan-2,2'-pyrano[4,3-g]chromene]-7'-carboxylate, Spiro[benzol[1,2-b:5,4-c']dipyran-2(3H),2'(3'H)-naphthol[2,3-b]furan]-7-carboxylic acid, 4,5',8',0-tetrahydro-4',9',10-trihydroxy-7'-methoxy-5',8',9-trioxo-, methyl ester |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | O14746 |
| Iupac Name | methyl (2S)-4',9',10-trihydroxy-7'-methoxy-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate |
| Prediction Hob | 0.0 |
| Target Id | NPT144 |
| Xlogp | 4.3 |
| Molecular Formula | C26H18O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKLKRRFSZZUFKT-SANMLTNESA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -4.325 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.592 |
| Compound Name | gamma-Rubromycin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.08 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 522.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.975470547368423 |
| Inchi | InChI=1S/C26H18O12/c1-34-13-7-12(27)16-17(19(13)29)21(31)23-11(18(16)28)8-26(38-23)4-3-9-5-10-6-14(24(32)35-2)36-25(33)15(10)20(30)22(9)37-26/h5-7,28,30-31H,3-4,8H2,1-2H3/t26-/m0/s1 |
| Smiles | COC1=CC(=O)C2=C(C1=O)C(=C3C(=C2O)C[C@@]4(O3)CCC5=C(O4)C(=C6C(=C5)C=C(OC6=O)C(=O)OC)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Umbrosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Bolboschoenus Maritimus (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Diospyros Chloroxylon (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Helenium Amarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Narcissus Pseudonarcissus (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Scutellaria Viscidula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Senecio Retrorsus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all