Castalin
PubChem CID: 99973
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| Compound Synonyms | Castalin, 19086-75-0, BA7JCC4U52, 7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione, NSC 297536, NSC-297536, NSC297536, 7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo(13.10.3.12,6.05,10.011,28.016,21)nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione, UNII-BA7JCC4U52, NEOVESCALIN, INTRAMOL. 25,17-ESTER, (15.BETA.)-, SCHEMBL12478165, DTXSID901029284, 12H-8,17,21-(EPOXYETHANYLYLIDYNE)-4,7-METHANO-5H-DIBENZO(H,O)(1,6)DIOXACYCLOHEPTADECIN-5,12,23-TRIONE, 7,8,9,10-TETRAHYDRO-1,2,3,9,14,15,16,18,19,20,25-UNDECAHYDROXY-10-(HYDROXYMETHYL)-, 34112-28-2, UAA08675, AKOS040735472, Q5049587, NEOVESCALIN, INTRAMOL. 25,17-ESTER, (15BETA)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 322.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC(C)C3C(CCCC3C3CCCC4CC2CC(C)C43)C2CCCCC12 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OCCOC=O)cccO)ccc6-ccC=O)OCC%15O))COC=O)ccC6O))cO)ccc6-c%14ccc%18O))O))O))))O))O))))))))))))))O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Tannins |
| Description | Isolated from wood of Castanea sativa (sweet chestnut). Vescalin is found in nuts. |
| Scaffold Graph Node Level | OC1OCCC2OC(O)C3C(CCCC3C3CCCC4CC2OC(O)C43)C2CCCCC12 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O00204, P22309 |
| Iupac Name | 7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione |
| Class | Tannins |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydrolyzable tannins |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H20O18 |
| Scaffold Graph Node Bond Level | O=C1OCCC2OC(=O)c3c(cccc3-c3cccc4c3C(=O)OC2C4)-c2ccccc21 |
| Inchi Key | PPUHUWSVCUJGTD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | Vescalin, Vescalagin, (33beta)-isomer, Castalagin, Vescalagin, Vescalene, castalin |
| Esol Class | Soluble |
| Functional Groups | CO, cC(=O)OC, cO |
| Compound Name | Castalin |
| Kingdom | Organic compounds |
| Exact Mass | 632.065 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.065 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 632.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2 |
| Smiles | C1=C2C(=C(C(=C1O)O)O)C3=C4C(=C(C(=C3O)O)O)C5=C6C(=C(C(=C5O)O)O)C(C(C(C(C(OC2=O)CO)O)OC4=O)OC6=O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Hydrolyzable tannins |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Castanea Sativa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279