Nobotanin B
PubChem CID: 16129739
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| Compound Synonyms | Nobotanin B, 104696-16-4, DTXSID60146655, DTXCID3069146, [[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxy-benzoyl]oxymethyl-heptahydroxy-dioxo-[?]yl] 3,4,5-trihydroxy-2-[undecahydroxy-tetraoxo-(3,4,5-trihydroxybenzoyl)oxy-[?]yl]oxy-benzoate |
|---|---|
| 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(CCC1CCC2CC(C)C3CCCCC3C3CCCCC3C(C)CC2C1CC(C)C1CCCCC1CC1CCC2C(C1)C(C)CC1C(CC(C)C3CCCCC3)CC3CCC(C)C4CCCCC4C4CCCCC4C(C)CC3C1CC(C)C1CCCCC12)C1CCC(CC(C)C2CCCCC2)CC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O[C@@H]O[C@H]COC=O)cccO)ccc6)O))OC=O)cccO)ccc6)O))O))))))))))))))[C@H][C@H][C@H]6OC=O)cccO)ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O)))))))))OC=O)cccO)ccc6OcccC=O)O[C@H][C@@H]O[C@H][C@H][C@@H]6OC=O)cc-c%14cc%18O))O)))cO)ccc6)O))O))))))))OC=O)cccO)ccc6-ccC=O)OC%15)))cccc6O))O))O))))))O))O))))))))))OC=O)cccO)ccc6)O))O))))))))))))))))O))O |
| Heavy Atom Count | 134.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OCC1OCC2OC(O)C3CCCCC3C3CCCCC3C(O)OC2C1OC(O)C1CCCCC1OC1CCC2C(C1)C(O)OC1C(OC(O)C3CCCCC3)OC3COC(O)C4CCCCC4C4CCCCC4C(O)OC3C1OC(O)C1CCCCC12)C1CCC(OC(O)C2CCCCC2)CC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4210.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(10R,11R,13R,14R,15S)-13-[[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl] 3,4,5-trihydroxy-2-[[(1R,2S,19R,20S,22R)-7,8,9,12,13,28,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-14-yl]oxy]benzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C82H56O52 |
| Scaffold Graph Node Bond Level | O=C(OCC1OCC2OC(=O)c3ccccc3-c3ccccc3C(=O)OC2C1OC(=O)c1ccccc1Oc1ccc2c(c1)C(=O)OC1C(OC(=O)c3ccccc3)OC3COC(=O)c4ccccc4-c4ccccc4C(=O)OC3C1OC(=O)c1ccccc1-2)c1ccc(OC(=O)c2ccccc2)cc1 |
| Inchi Key | UPSJPQLJWPINFL-UUUNESOFSA-N |
| Rotatable Bond Count | 15.0 |
| Synonyms | nobotanin b, nobotanins b |
| Functional Groups | CO[C@H](C)O, cC(=O)OC, cC(=O)O[C@@H](C)OC, cO, cOC(c)=O, cOc |
| Compound Name | Nobotanin B |
| Exact Mass | 1872.17 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1872.17 |
| Hydrogen Bond Acceptor Count | 52.0 |
| Molecular Weight | 1873.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C82H56O52/c83-26-1-17(2-27(84)47(26)95)72(112)127-64-36(93)5-16(6-37(64)94)71(111)122-14-39-65(67-69(81(121)125-39)132-78(118)23-11-34(91)52(100)59(107)44(23)43-21(76(116)130-67)9-32(89)51(99)58(43)106)129-80(120)25-12-35(92)54(102)62(110)63(25)124-38-13-24-46(61(109)55(38)103)45-22(10-33(90)53(101)60(45)108)77(117)131-68-66-40(126-82(70(68)133-79(24)119)134-73(113)18-3-28(85)48(96)29(86)4-18)15-123-74(114)19-7-30(87)49(97)56(104)41(19)42-20(75(115)128-66)8-31(88)50(98)57(42)105/h1-13,39-40,65-70,81-110,121H,14-15H2/t39-,40-,65-,66-,67+,68+,69-,70-,81-,82+/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)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)OC7=C(C(=C(C=C7C(=O)O[C@@H]8[C@H](O[C@H]([C@H]9[C@H]8OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)O)COC(=O)C2=CC(=C(C(=C2)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)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 Melastoma Malabathricum (Plant) Rel Props:Reference:ISBN:9788172362461