methyl 3,4,5-trihydroxy-2-[[(10R,11S,13R,14R,15S)-3,4,5,21,22-pentahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-14-[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]benzoyl]oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-20-yl]oxy]benzoate
PubChem CID: 101099430
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 953.0 |
| Hydrogen Bond Donor Count | 31.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CC(CC(C)C2CCCCC2)C2CC(C)C3CCCCC3C3CCC(CC4CCCCC4)CC3C(C)CC2C1CC(C)C1CCCCC1CC1CCC2C(C1)C(C)CC1C(CC(C)C3CCCCC3)CC3CCC(C)C4CCCCC4C4CCCCC4C(C)CC3C1CC(C)C1CCCCC12)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | COC=O)cccO)ccc6OcccC=O)O[C@H][C@H]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)))))))[C@@H]COC=O)cccO)ccc6)O))O))))))))O[C@H][C@@H]6OC=O)cc-c%14cc%18O))O)))cO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))))))))))O))O |
| Heavy Atom Count | 147.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OCC1OC(OC(O)C2CCCCC2)C2OC(O)C3CCCCC3C3CCC(OC4CCCCC4)CC3C(O)OC2C1OC(O)C1CCCCC1OC1CCC2C(C1)C(O)OC1C(OC(O)C3CCCCC3)OC3COC(O)C4CCCCC4C4CCCCC4C(O)OC3C1OC(O)C1CCCCC12)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4670.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl 3,4,5-trihydroxy-2-[[(10R,11S,13R,14R,15S)-3,4,5,21,22-pentahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-14-[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]benzoyl]oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-20-yl]oxy]benzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C90H62O57 |
| Scaffold Graph Node Bond Level | O=C(OCC1OC(OC(=O)c2ccccc2)C2OC(=O)c3ccccc3-c3ccc(Oc4ccccc4)cc3C(=O)OC2C1OC(=O)c1ccccc1Oc1ccc2c(c1)C(=O)OC1C(OC(=O)c3ccccc3)OC3COC(=O)c4ccccc4-c4ccccc4C(=O)OC3C1OC(=O)c1ccccc1-2)c1ccccc1 |
| Inchi Key | JCMYUBOYYXHSQF-JIJLVTKQSA-N |
| Rotatable Bond Count | 19.0 |
| Synonyms | malabathrin d |
| Functional Groups | cC(=O)OC, cC(=O)O[C@@H](C)OC, cO, cOc |
| Compound Name | methyl 3,4,5-trihydroxy-2-[[(10R,11S,13R,14R,15S)-3,4,5,21,22-pentahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-14-[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]benzoyl]oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-20-yl]oxy]benzoate |
| Exact Mass | 2054.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2054.2 |
| Hydrogen Bond Acceptor Count | 57.0 |
| Molecular Weight | 2055.4 |
| 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/C90H62O57/c1-133-81(125)27-12-39(101)58(110)68(120)70(27)136-41-14-25-49(66(118)60(41)112)48-24(11-38(100)57(109)65(48)117)85(129)144-76-75(143-86(25)130)73(43(16-134-78(122)18-2-29(91)51(103)30(92)3-18)138-89(76)146-79(123)19-4-31(93)52(104)32(94)5-19)141-88(132)28-13-40(102)59(111)69(121)71(28)137-42-15-26-50(67(119)61(42)113)47-23(10-37(99)56(108)64(47)116)84(128)142-74-72-44(139-90(77(74)145-87(26)131)147-80(124)20-6-33(95)53(105)34(96)7-20)17-135-82(126)21-8-35(97)54(106)62(114)45(21)46-22(83(127)140-72)9-36(98)55(107)63(46)115/h2-15,43-44,72-77,89-121H,16-17H2,1H3/t43-,44-,72-,73-,74+,75+,76-,77-,89+,90+/m1/s1 |
| Smiles | COC(=O)C1=CC(=C(C(=C1OC2=C(C(=C3C(=C2)C(=O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4OC(=O)C5=CC(=C(C(=C5OC6=C(C(=C7C(=C6)C(=O)O[C@@H]8[C@H]([C@H]9[C@@H](COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O9)O)O)O)O)O)O)O[C@H]8OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C17)O)O)O)O)O)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C13)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 Melastoma Malabathricum (Plant) Rel Props:Reference:ISBN:9788172362461