5,7-Dihydroxy-6-Methoxy-1,2,3,4-Tetrahydroanthracene-9,10-Dione
PubChem CID: 246331
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| Compound Synonyms | SANTALIN, NSC59267, 5,7-Dihydroxy-6-methoxy-1,2,3,4-tetrahydroanthracene-9,10-dione, T5O6XK6L55, 7400-10-4, UNII-T5O6XK6L55, NSC 59267, NSC-59267, DTXSID30224792, 9,10-ANTHRACENEDIONE, 1,2,3,4-TETRAHYDRO-5,7-DIHYDROXY-6-METHOXY-, CHEMBL1995638, DTXCID60147283, KZHZAOMCJXXGII-UHFFFAOYSA-N, NCI60_004443 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones, Naphthoquinones |
| Deep Smiles | COccO)cccc6O))C=O)C=CC6=O))CCCC6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-6-methoxy-1,2,3,4-tetrahydroanthracene-9,10-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O5 |
| Scaffold Graph Node Bond Level | O=C1C2=C(CCCC2)C(=O)c2ccccc21 |
| Inchi Key | KZHZAOMCJXXGII-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | santalin |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)C(=O)ccC1=O, cO, cOC |
| Compound Name | 5,7-Dihydroxy-6-Methoxy-1,2,3,4-Tetrahydroanthracene-9,10-Dione |
| Exact Mass | 274.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 274.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H14O5/c1-20-15-10(16)6-9-11(14(15)19)13(18)8-5-3-2-4-7(8)12(9)17/h6,16,19H,2-5H2,1H3 |
| Smiles | COC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)CCCC3)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes, Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Pterocarpus Dalbergioides (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Pterocarpus Santalinus (Plant) Rel Props:Reference:ISBN:9789327275590