Rhodalin
PubChem CID: 13577316
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| Compound Synonyms | Rhodalin, Rodalin, R7PYT7CAEL, UNII-R7PYT7CAEL, 54676-60-7, 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(beta-D-xylopyranosyloxy)-, 4H-1-BENZOPYRAN-4-ONE, 3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-8-(.BETA.-D-XYLOPYRANOSYLOXY)-, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one, herbacetin-8-O-beta-d-xylopyranoside, Q27287914 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C(CC3CCCCC3)CCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | Occcccc6))coccO[C@@H]OC[C@H][C@@H][C@H]6O))O))O))))))cO)ccc6c=O)c%10O))))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C(OC3CCCCO3)CCCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H18O11 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c(OC3CCCCO3)cccc12 |
| Inchi Key | HSBPTANNLNRKFF-AGOBOLRFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | rhodalin |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Rhodalin |
| Exact Mass | 434.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.085 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 434.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C20H18O11/c21-8-3-1-7(2-4-8)17-15(27)14(26)12-9(22)5-10(23)18(19(12)30-17)31-20-16(28)13(25)11(24)6-29-20/h1-5,11,13,16,20-25,27-28H,6H2/t11-,13+,16-,20+/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C(C3=C2OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Sedum Integrifolium (Plant) Rel Props:Reference:ISBN:9788172363093