[(10R,11R,13R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-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
PubChem CID: 101630852
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 811.0 |
| Hydrogen Bond Donor Count | 27.0 |
| Pfizer 3 75 Rule | True |
| 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)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O[C@@H]O[C@H]COC=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 | 123.0 |
| 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)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3820.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(10R,11R,13R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-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 | 3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C75H52O48 |
| 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)c1ccccc1 |
| Inchi Key | VPBDGZJWXALFDK-QWHYFGCJSA-N |
| Rotatable Bond Count | 12.0 |
| Synonyms | malabathrin b |
| Functional Groups | CO[C@H](C)O, cC(=O)OC, cC(=O)O[C@@H](C)OC, cO, cOc |
| Compound Name | [(10R,11R,13R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-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 |
| Exact Mass | 1720.16 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1720.16 |
| Hydrogen Bond Acceptor Count | 48.0 |
| Molecular Weight | 1721.2 |
| 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/C75H52O48/c76-23-1-14(2-24(77)42(23)86)65(102)112-12-34-59(61-63(74(111)115-34)121-71(108)20-9-31(84)47(91)54(98)39(20)38-18(69(106)119-61)7-29(82)46(90)53(38)97)118-73(110)22-10-32(85)49(93)57(101)58(22)114-33-11-21-41(56(100)50(33)94)40-19(8-30(83)48(92)55(40)99)70(107)120-62-60-35(116-75(64(62)122-72(21)109)123-66(103)15-3-25(78)43(87)26(79)4-15)13-113-67(104)16-5-27(80)44(88)51(95)36(16)37-17(68(105)117-60)6-28(81)45(89)52(37)96/h1-11,34-35,59-64,74-101,111H,12-13H2/t34-,35-,59-,60-,61+,62+,63-,64-,74-,75+/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)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