Rugosin D
PubChem CID: 16129626
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| Compound Synonyms | Rugosin D, CHEBI:8911, CHEMBL454004, C10240, Q27108182 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 877.0 |
| Hydrogen Bond Donor Count | 29.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CCC(C)C3CC(CC4CCCCC4C(C)CC4CC5CCC(C)C6CCCCC6C6CCCCC6C(C)CC5C(CC(C)C5CCCCC5)C4CC(C)C4CCCCC4)CCC3C3CCCCC3C(C)CC2C(CC(C)C2CCCCC2)C1CC(C)C1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OcccC=O)O[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@@H][C@H]%19OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O)))))))O))O)))))))))))))ccc6O))O))OcccC=O)OC[C@H]O[C@@H]OC=O)cccO)ccc6)O))O)))))))[C@@H][C@H][C@@H]6OC=O)cc-c%15cc%19O))O)))cO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O |
| Heavy Atom Count | 134.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC1OC2COC(O)C3CC(OC4CCCCC4C(O)OC4OC5COC(O)C6CCCCC6C6CCCCC6C(O)OC5C(OC(O)C5CCCCC5)C4OC(O)C4CCCCC4)CCC3C3CCCCC3C(O)OC2C(OC(O)C2CCCCC2)C1OC(O)C1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4110.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C82H58O52 |
| Scaffold Graph Node Bond Level | O=C(OC1OC2COC(=O)c3cc(Oc4ccccc4C(=O)OC4OC5COC(=O)c6ccccc6-c6ccccc6C(=O)OC5C(OC(=O)c5ccccc5)C4OC(=O)c4ccccc4)ccc3-c3ccccc3C(=O)OC2C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LELFYNPFJFAEND-YLVKXZTISA-N |
| Fcsp3 | 0.1463414634146341 |
| Logs | -2.736 |
| Rotatable Bond Count | 20.0 |
| Logd | 1.536 |
| Synonyms | rugosin d |
| Functional Groups | cC(=O)OC, cC(=O)O[C@@H](C)OC, cO, cOc |
| Compound Name | Rugosin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1874.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1874.19 |
| Hydrogen Bond Acceptor Count | 52.0 |
| Molecular Weight | 1875.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -13.477090083582093 |
| Inchi | InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)17-123-77(118)26-15-42(58(106)62(110)48(26)47-25(79(120)127-65)13-40(95)56(104)61(47)109)124-64-27(14-41(96)57(105)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82)16-122-76(117)23-11-38(93)54(102)59(107)45(23)46-24(78(119)128-66)12-39(94)55(103)60(46)108/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| Nring | 14.0 |
| 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 Euphorbia Chamaesyce (Plant) Rel Props:Reference:ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Prostrata (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Rosa Cymosa (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Reference:ISBN:9788185042145