Exoticin
PubChem CID: 389000
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| Compound Synonyms | Exoticin, 13364-94-8, 3,5,6,7,8-pentamethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one, Flavone, 3,3',4',5,5',6,7,8-octamethoxy-, NSC684432, 4H-1-Benzopyran-4-one, 3,5,6,7,8-pentamethoxy-2-(3,4,5-trimethoxyphenyl)-, Flavone, 3,3',4',5,5',6,7,8-octamethoxy-, NSC 684432, starbld0000812, 3,5,6,7,8-Pentamethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one, SCHEMBL8418523, HY-N3890, NAA36494, LMPK12113370, AKOS032948549, NSC-684432, DA-63343, FS-10310, 3,5,6,7,8,3',4',5'-octamethoxyflavone, AK-693/21164005, B0005-164046, 3,5,6,7,8-Pentamethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 100.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COccOC))cccc6OC))))coccOC))cOC))ccc6c=O)c%10OC)))))OC)))OC |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 683.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,6,7,8-pentamethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H26O10 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XOMNGQLSQXRGSF-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3478260869565217 |
| Logs | -4.143 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.684 |
| Synonyms | exoticin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | Exoticin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 462.4 |
| 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 |
| Esol | -4.097384078787879 |
| Inchi | InChI=1S/C23H26O10/c1-25-12-9-11(10-13(26-2)17(12)27-3)16-20(29-5)15(24)14-18(28-4)21(30-6)23(32-8)22(31-7)19(14)33-16/h9-10H,1-8H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all