Oenothein A
PubChem CID: 16130421
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| Compound Synonyms | Oenothein A, [(1R,2S)-1-formyl-2-[heptahydroxy(dioxo)[?]yl]-2-(3,4,5-trihydroxybenzoyl)oxy-ethyl] 2-[diformyl-heptadecahydroxy-hexaoxo-bis[(3,4,5-trihydroxybenzoyl)oxy][?]yl]oxy-3,4,5-trihydroxy-benzoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 1120.0 |
| Hydrogen Bond Donor Count | 36.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC(CCC(C)C1CCCCC1CC1CCC2C(C1)C(C)CCCC1CC(C)C3CC(CCC32)CC2CCCCC2C(C)CCC(CC(C)C2CCCCC2)C2CCCC(C)C3CC(CCC3C3CCCCC3C(C)C2)CC2CCCCC2C(C)CCC1CC(C)C1CCCCC1)C1CCCC(C)C2CCCCC2C2CCCCC2C(C)C1)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O=C[C@@H]OC=O)cccO)ccc6OcccC=O)OC[C@@H]O)[C@@H]OC=O)cc-c%11cc%15O))O)))cO)ccc6)O))O)))))))[C@@H][C@@H]OC=O)ccOcccC=O)O[C@@H][C@@H]%32OC=O)cccO)ccc6)O))O))))))))[C@H]O)COC=O)cc-c%11cc%15O))O)))cO)ccc6)Occcccc6O))O))O)))C=O)O[C@H][C@H][C@@H]OC=O)cccO)ccc6-ccC=O)OC[C@H]%15O)))))cccc6O))O))O))))))O))O))))))))OC=O)cccO)ccc6)O))O))))))))C=O)))))))))O))))))))))))))))cO)ccc6)O))O)))))))C=O)))OC=O)cccO)ccc6)O))O))))))))))))))))))O))O |
| Heavy Atom Count | 168.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC(COC(O)C1CCCCC1OC1CCC2C(C1)C(O)OCCC1OC(O)C3CC(CCC32)OC2CCCCC2C(O)OCC(OC(O)C2CCCCC2)C2CCOC(O)C3CC(CCC3C3CCCCC3C(O)O2)OC2CCCCC2C(O)OCC1OC(O)C1CCCCC1)C1CCOC(O)C2CCCCC2C2CCCCC2C(O)O1)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 5420.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2R)-1-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[(11R,12S,13R,14R,37R,38S,39R,56R)-11,37-diformyl-4,5,6,14,21,22,25,26,30,31,32,44,45,46,49,50,56-heptadecahydroxy-9,17,35,41,53,59-hexaoxo-12,38-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,16,28,36,40,54,60-octaoxanonacyclo[37.11.6.413,27.03,8.018,23.029,34.042,47.048,52.024,58]hexaconta-1(50),3,5,7,18,20,22,24,26,29,31,33,42,44,46,48,51,57-octadecaen-20-yl]oxy]-3,4,5-trihydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C102H72O66 |
| Scaffold Graph Node Bond Level | O=C(OC(COC(=O)c1ccccc1Oc1ccc2c(c1)C(=O)OCCC1OC(=O)c3cc(ccc3-2)Oc2ccccc2C(=O)OCC(OC(=O)c2ccccc2)C2CCOC(=O)c3cc(ccc3-c3ccccc3C(=O)O2)Oc2ccccc2C(=O)OCC1OC(=O)c1ccccc1)C1CCOC(=O)c2ccccc2-c2ccccc2C(=O)O1)c1ccccc1 |
| Inchi Key | BJKKYEKHHYWTQZ-BHGGTIJZSA-N |
| Rotatable Bond Count | 19.0 |
| Synonyms | oenothein a |
| Functional Groups | CC=O, CO, cC(=O)OC, cO, cOc |
| Compound Name | Oenothein A |
| Exact Mass | 2353.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2352.23 |
| Hydrogen Bond Acceptor Count | 66.0 |
| Molecular Weight | 2353.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C102H72O66/c103-16-52(88(166-91(142)22-1-34(106)61(121)35(107)2-22)85-46(118)19-154-94(145)25-7-40(112)64(124)73(133)55(25)56-26(97(148)163-85)8-41(113)65(125)74(56)134)160-100(151)32-11-44(116)68(128)80(140)83(32)158-50-14-29-59(77(137)71(50)131)60-30-15-51(72(132)78(60)138)159-84-33(12-45(117)69(129)81(84)141)102(153)161-53(17-104)89(167-92(143)23-3-36(108)62(122)37(109)4-23)86-47(119)20-155-95(146)28-13-49(70(130)76(136)58(28)57-27(98(149)164-86)9-42(114)66(126)75(57)135)157-82-31(10-43(115)67(127)79(82)139)101(152)162-54(18-105)90(87(165-99(30)150)48(120)21-156-96(29)147)168-93(144)24-5-38(110)63(123)39(111)6-24/h1-18,46-48,52-54,85-90,106-141H,19-21H2/t46-,47-,48-,52+,53+,54+,85-,86-,87-,88-,89-,90-/m1/s1 |
| Smiles | C1[C@H]([C@@H]2[C@@H]([C@@H](OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)O[C@H]([C@@H](COC(=O)C6=CC(=C(C(=C65)O)O)OC7=C(C(=C(C=C7C(=O)O[C@@H](C=O)[C@H]([C@H]8[C@@H](COC(=O)C9=CC(=C(C(=C9C3=C(C(=C(C=C3C(=O)O8)O)O)O)O)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)[C@@H]([C@@H](OC(=O)C3=CC(=C(C(=C3OC3=C(C(=C(C(=C3)C(=O)O1)C1=C(C(=C(C=C1C(=O)O2)O)O)O)O)O)O)O)O)C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)C=O)OC(=O)C1=CC(=C(C(=C1)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 Woodfordia Fruticosa (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788171360536; ISBN:9788172363093; ISBN:9788185042145