2-[2-hydroxy-4-methoxy-6-[(Z)-pentadec-10-enyl]phenyl]-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID: 102276390
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C(C2CCCCC2)C1 |
| Np Classifier Class | Catechols with side chains |
| Deep Smiles | CCCC/C=CCCCCCCCCCC=CC=O)C=CC6=O))OC)))))ccO)cccc6CCCCCCCCC/C=CCCCC)))))))))))))))))OC |
| Heavy Atom Count | 49.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | OC1CCC(O)C(C2CCCCC2)C1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-hydroxy-4-methoxy-6-[(Z)-pentadec-10-enyl]phenyl]-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 15.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C44H68O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)C(c2ccccc2)=C1 |
| Inchi Key | PMKXEZKSSPNJRF-XSYHWHKQSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 29.0 |
| Synonyms | belamcandaquinone b, belamcandaquinone b (dimeric 1,4-benzoquinone), belamcandoquinone-b |
| Esol Class | Insoluble |
| Functional Groups | C/C=CC, cC1=C(C)C(=O)C(OC)=CC1=O, cO, cOC |
| Compound Name | 2-[2-hydroxy-4-methoxy-6-[(Z)-pentadec-10-enyl]phenyl]-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione |
| Exact Mass | 676.507 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 676.507 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 677.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C44H68O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-33-37(48-3)34-39(45)42(36)43-38(44(47)41(49-4)35-40(43)46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h11-14,33-35,45H,5-10,15-32H2,1-4H3/b13-11-,14-12- |
| Smiles | CCCC/C=C\CCCCCCCCCC1=C(C(=CC(=C1)OC)O)C2=C(C(=O)C(=CC2=O)OC)CCCCCCCCC/C=C\CCCC |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Iris Domestica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279