Norbadione A
PubChem CID: 54679293
Connections displayed (default: 10).
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| Compound Synonyms | Norbadione A, Norbadion A, 8DH6BNL8BA, 90295-68-4, UNII-8DH6BNL8BA, NSC605656, SCHEMBL12766867, CHEBI:210651, DTXSID301045531, NSC-605656, Q15425764, Naphthalenoid pulvinic acid derv. from Pisolithus tinctorius fungus, (.ALPHA.E,.ALPHA.E)-.ALPHA.,.ALPHA.-((8-HYDROXY-2-OXO-2H-NAPHTHO(1,8-BC)FURAN-4,6-DIYL)BIS(3-HYDROXY-5-OXO-4-FURANYL-2(5H)-YLIDENE))BIS(4-HYDROXYBENZENEACETIC ACID), (2E)-2-[4-[9-[(5E)-5-[carboxy-(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxouran-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-6-yl]-3-hydroxy-5-oxouran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid, BENZENEACETIC ACID, .ALPHA.,.ALPHA.-((8-HYDROXY-2-OXO-2H-NAPHTHO(1,8-BC)FURAN-4,6-DIYL)BIS(3-HYDROXY-5-OXO-4-FURANYL-2(5H)-YLIDENE))BIS(4-HYDROXY-, (.ALPHA.E,.ALPHA.E)-, BENZENEACETIC ACID, .ALPHA.,.ALPHA.-((8-HYDROXY-2-OXO-2H-NAPHTHO(1,8-BC)FURAN-4,6-DIYL)BIS(3-HYDROXY-5-OXO-4-FURANYL-2(5H)-YLIDENE))BIS(4-HYDROXY-, (E,E)- |
|---|---|
| Topological Polar Surface Area | 255.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E)-2-[4-[9-[(5E)-5-[carboxy-(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-6-yl]-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C35H18O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEAFOYGNZAYARY-KBWMUOTDSA-N |
| Fcsp3 | 0.0 |
| Logs | -4.218 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.858 |
| Compound Name | Norbadione A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 678.065 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 678.065 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 678.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.910486800000003 |
| Inchi | InChI=1S/C35H18O15/c36-15-5-1-12(2-6-15)22(31(41)42)29-26(39)21(34(46)49-29)14-9-17-18(11-20(38)28-24(17)19(10-14)33(45)48-28)25-27(40)30(50-35(25)47)23(32(43)44)13-3-7-16(37)8-4-13/h1-11,36-40H,(H,41,42)(H,43,44)/b29-22+,30-23+ |
| Smiles | C1=CC(=CC=C1/C(=C\2/C(=C(C(=O)O2)C3=CC4=C5C(=C3)C(=O)OC5=C(C=C4C6=C(/C(=C(/C7=CC=C(C=C7)O)\C(=O)O)/OC6=O)O)O)O)/C(=O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients