Herbacin
PubChem CID: 5748571
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| Compound Synonyms | Herbacin, Herbacetin 8-O-glucoside, 11021-22-0, Herbacetin-8-glucoside, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, 4H-1-Benzopyran-4-one, 8-(beta-D-glucopyranosyloxy)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-, 8-(beta-D-glucopyranosyloxy)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, (5aR,6R,9aS)-5a,6,9a-trimethyl-4,5,6,7-tetrahydrobenzo(g)(1)benzofuran, (5aR,6R,9aS)-5a,6,9a-trimethyl-4,5,6,7-tetrahydrobenzo[g][1]benzofuran, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-((2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one, DTXSID80911544, 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl hexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C(CC3CCCCC3)CCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OC[C@@H]O[C@H]OccO)cccc6occccccc6))O)))))cc6=O))O))))))O))))))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C(OC3CCCCO3)CCCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O12 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c(OC3CCCCO3)cccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWEKCPWUOZWBRI-USXYKIIOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.56 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.0 |
| Synonyms | herbacin |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@H](C)OC, coc |
| Compound Name | Herbacin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.095 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 464.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.6753376787878795 |
| Inchi | InChI=1S/C21H20O12/c22-6-11-13(26)15(28)17(30)21(31-11)33-19-10(25)5-9(24)12-14(27)16(29)18(32-20(12)19)7-1-3-8(23)4-2-7/h1-5,11,13,15,17,21-26,28-30H,6H2/t11-,13-,15+,17-,21+/m0/s1 |
| Smiles | C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O |
| Nring | 4.0 |
| 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 Alcea Rosea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Equisetum Arvense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all