Cassiamin B
PubChem CID: 10414857
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| Compound Synonyms | Cassiamin B, 1,6,8-trihydroxy-3-methyl-2-(1,6,8-trihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione, CASSIAMINB, 27567-10-8, CHEMBL460264 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 190.0 |
| Hydrogen Bond Donor Count | 6.0 |
| 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)))O |
| Heavy Atom Count | 40.0 |
| 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 | 1010.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,6,8-trihydroxy-3-methyl-2-(1,6,8-trihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H18O10 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2cc(-c3ccc4c(c3)C(=O)c3ccccc3C4=O)ccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QEKGDEDMAJJRRM-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.0666666666666666 |
| Rotatable Bond Count | 1.0 |
| Synonyms | cassiamin b |
| Esol Class | Poorly soluble |
| Functional Groups | cC(c)=O, cO |
| Compound Name | Cassiamin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 538.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.794676800000001 |
| Inchi | InChI=1S/C30H18O10/c1-9-3-13-23(29(39)21-15(25(13)35)5-11(31)7-17(21)33)27(37)19(9)20-10(2)4-14-24(28(20)38)30(40)22-16(26(14)36)6-12(32)8-18(22)34/h3-8,31-34,37-38H,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=C(C=C6O)O |
| 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