Cassiamin A
PubChem CID: 12302507
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| Compound Synonyms | CASSIAMIN A, 1828-75-7, 2-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,6,8-trihydroxy-3-methylanthracene-9,10-dione, CASSIAMINA, CHEMBL460263 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CC(C3CCC4C(C)C5CCCCC5C(C)C4C3)CCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OcccO)ccc6)C=O)ccC6=O))cO)ccc6)C))ccC)cccc6O))C=O)ccC6=O))cccc6O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CC(C3CCC4C(O)C5CCCCC5C(O)C4C3)CCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,6,8-trihydroxy-3-methylanthracene-9,10-dione |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H18O9 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2cc(-c3ccc4c(c3)C(=O)c3ccccc3C4=O)ccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UECHIQHWRMWQKC-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.0666666666666666 |
| Rotatable Bond Count | 1.0 |
| Synonyms | cassiamin a |
| Esol Class | Poorly soluble |
| Functional Groups | cC(c)=O, cO |
| Compound Name | Cassiamin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 522.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.933667615384618 |
| Inchi | InChI=1S/C30H18O9/c1-10-6-14-23(29(38)21-13(25(14)34)4-3-5-17(21)32)27(36)19(10)20-11(2)7-15-24(28(20)37)30(39)22-16(26(15)35)8-12(31)9-18(22)33/h3-9,31-33,36-37H,1-2H3 |
| Smiles | CC1=CC2=C(C(=C1C3=C(C4=C(C=C3C)C(=O)C5=C(C4=O)C(=CC(=C5)O)O)O)O)C(=O)C6=C(C2=O)C=CC=C6O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Senna Siamea (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Smilax China (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all