CID 21672553
PubChem CID: 21672553
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| Compound Synonyms | artobiloxanthone, LMPK12110939, (16S)-11,18,19,21-Tetrahydroxy-7,7-dimethyl-16-prop-1-en-2-yl-2,8-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCC3CCCCC3C2CC2C3CCCCC3CCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | CC=C)[C@@H]Ccc-cc6cO)cO)cc6O)))))))occc6=O))cO)ccc6C=CCO6)C)C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCC3CCCCC3C2OC2C3CCCOC3CCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 889.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (16S)-11,18,19,21-tetrahydroxy-7,7-dimethyl-16-prop-1-en-2-yl-2,8-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H22O7 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3c4c(ccc13)OCC=C4)-c1ccccc1CC2 |
| Inchi Key | ZIYAGIMFLYOZDS-LBPRGKRZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | artobiloxanthone |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | CID 21672553 |
| Exact Mass | 434.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 434.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H22O7/c1-10(2)12-7-13-21(29)20-15(27)9-17-11(5-6-25(3,4)32-17)23(20)31-24(13)19-14(26)8-16(28)22(30)18(12)19/h5-6,8-9,12,26-28,30H,1,7H2,2-4H3/t12-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC2=C(C3=C1C(=C(C=C3O)O)O)OC4=C(C2=O)C(=CC5=C4C=CC(O5)(C)C)O |
| 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 Artocarpus Rigidus (Plant) Rel Props:Reference:ISBN:9788185042145