Lambertianin C
PubChem CID: 155903165
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| Compound Synonyms | Lambertianin C |
|---|---|
| Topological Polar Surface Area | 1280.0 |
| Hydrogen Bond Donor Count | 43.0 |
| Heavy Atom Count | 197.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 6720.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5-[5-[[36-[5-[(7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-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-20-yl)oxycarbonyl]-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-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(37),33,35-dodecaen-20-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-6,7,8,11,12,13,26,27,28,31,32,33-dodecahydroxy-23,36-dioxo-3,16,19,22,37-pentaoxaheptacyclo[19.16.0.02,18.04,9.010,15.024,29.030,35]heptatriaconta-4,6,8,10(15),11,13,24,26,28,30,32,34-dodecaen-20-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Class | Tannins |
| Xlogp | 6.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydrolyzable tannins |
| Molecular Formula | C121H80O76 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JKDVHWQRXXBOIU-UHFFFAOYSA-N |
| Fcsp3 | 0.1487603305785124 |
| Rotatable Bond Count | 13.0 |
| Compound Name | Lambertianin C |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2749.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2748.24 |
| Hydrogen Bond Acceptor Count | 76.0 |
| Molecular Weight | 2749.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -20.445520065989797 |
| Inchi | InChI=1S/C121H80O76/c122-32-1-20(2-33(123)65(32)136)106(165)195-119-103-100(189-112(171)26-10-39(129)70(141)80(151)54(26)57-29(115(174)192-103)13-42(132)73(144)83(57)154)94-49(183-119)17-178-46-16-45(135)77(148)87(158)61(46)63-89(160)91(162)93(164)99(98(63)186-94)182-48-6-22(4-35(125)67(48)138)108(167)197-121-105-102(191-114(173)28-12-41(131)72(143)82(153)56(28)59-31(117(176)194-105)15-44(134)75(146)85(59)156)96-51(185-121)19-180-110(169)24-8-37(127)76(147)86(157)60(24)62-64(118(177)188-96)97(92(163)90(161)88(62)159)181-47-5-21(3-34(124)66(47)137)107(166)196-120-104-101(190-113(172)27-11-40(130)71(142)81(152)55(27)58-30(116(175)193-104)14-43(133)74(145)84(58)155)95-50(184-120)18-179-109(168)23-7-36(126)68(139)78(149)52(23)53-25(111(170)187-95)9-38(128)69(140)79(53)150/h1-16,49-51,94-96,100-105,119-164H,17-19H2 |
| Smiles | C1C2C(C3C(C(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)O)OC7=C(C(=C(C(=C7C8=C(O1)C=C(C(=C8O)O)O)O)O)O)OC9=CC(=CC(=C9O)O)C(=O)OC1C2C(C3C(O1)COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C(=C1O)O)O)OC1=CC(=CC(=C1O)O)C(=O)OC1C4C(C5C(O1)COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O5)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O4)O)O)O)O)O)O)C(=O)O3)O)O)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O2)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Hydrolyzable tannins |
- 1. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:cmaup_ingredients