Rugosin C
PubChem CID: 101590860
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| Compound Synonyms | Rugosin C |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 514.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CC2CCC(C)C3CC(CC4CCCCC4)CCC3C3CCCCC3C(C)CC2C2CC(C)C3CCCCC3C3CCCCC3CC12)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O=COC[C@H]O[C@@H]OC=O)cccO)ccc6)O))O)))))))[C@H][C@H][C@@H]6OC=O)cc-cc%15ccOcccccc6O))O))O)))C=O)O)))))cc6O))O))))))cO)ccc6)O))O))))))))OC=O)cccO)ccc6-ccO%13)ccO)cc6O))O)))))))O))O |
| Heavy Atom Count | 77.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC1OC2COC(O)C3CC(OC4CCCCC4)CCC3C3CCCCC3C(O)OC2C2OC(O)C3CCCCC3C3CCCCC3OC12)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2160.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3,4,5-trihydroxy-2-[[(1R,2S,18R,19S,21R)-7,8,9,12,13,14,28,29,32,33,34-undecahydroxy-4,24,37-trioxo-19-(3,4,5-trihydroxybenzoyl)oxy-3,17,20,23,38-pentaoxaheptacyclo[19.17.0.02,18.05,10.011,16.025,30.031,36]octatriaconta-5,7,9,11(16),12,14,25,27,29,31,33,35-dodecaen-27-yl]oxy]benzoic acid |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C47H32O30 |
| Scaffold Graph Node Bond Level | O=C(OC1OC2COC(=O)c3cc(Oc4ccccc4)ccc3-c3ccccc3C(=O)OC2C2OC(=O)c3ccccc3-c3ccccc3OC12)c1ccccc1 |
| Inchi Key | YUGQNXZWZNNEHF-XKKQMMHGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | rugosin c |
| Esol Class | Poorly soluble |
| Functional Groups | cC(=O)O, cC(=O)OC, cC(=O)O[C@@H](C)OC, cO, cOC, cOc |
| Compound Name | Rugosin C |
| Exact Mass | 1076.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1076.1 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1076.7 |
| 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 |
| Inchi | InChI=1S/C47H32O30/c48-14-1-9(2-15(49)27(14)54)43(67)77-47-41-40(76-46(70)11-4-17(51)29(56)34(61)25(11)26-20(72-41)7-19(53)30(57)36(26)63)39-22(74-47)8-71-44(68)12-6-21(73-38-13(42(65)66)5-18(52)31(58)37(38)64)32(59)35(62)24(12)23-10(45(69)75-39)3-16(50)28(55)33(23)60/h1-7,22,39-41,47-64H,8H2,(H,65,66)/t22-,39-,40+,41-,47+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC5=C(C6=C(C(=C(C=C6C(=O)O3)O)O)O)C(=C(C(=C5)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)OC9=C(C(=C(C=C9C(=O)O)O)O)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 | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18841772