[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(1S,8R,9S,27R,29S,30R,39R)-2,2,14,15,16,19,20,35,36-nonahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]benzoate
PubChem CID: 101597200
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 730.0 |
| Hydrogen Bond Donor Count | 23.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3CCCC4C(C)CC5C(CC(C)C6CCCCC6)CC6CCC(C)C7CC(CC8CCCCC8C(C)CC8CCC(CCC(C)C9CCCCC9)CC8CC(C)C8CCCCC8)CCC7C7CCCCC7C(C)CC5C6CC(C)C(C1)C2C34 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O[C@@H][C@@H]OC=O)cccO)ccc6OcccC=O)OC[C@H]O[C@@H]OC=O)cccO)ccc6)O))O)))))))[C@H][C@H][C@@H]6OC=O)C=CC=O)C[C@@H][C@@H]6ccC=O)O%15))cccc6O9))O))O)))))))O)O))))))))OC=O)cc-c%14cc%18O))O)))cO)ccc6)O))O))))))))))))))))))))O))O)))))))[C@@H]O[C@@H][C@H]6O))COC=O)cccO)ccc6)O))O))))))))))OC=O)cccO)ccc6)O))O |
| Heavy Atom Count | 112.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1CC2OC3CCCC4C(O)OC5C(OC(O)C6CCCCC6)OC6COC(O)C7CC(OC8CCCCC8C(O)OC8CCC(COC(O)C9CCCCC9)OC8OC(O)C8CCCCC8)CCC7C7CCCCC7C(O)OC5C6OC(O)C(C1)C2C34 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3520.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(1S,8R,9S,27R,29S,30R,39R)-2,2,14,15,16,19,20,35,36-nonahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]benzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C68H50O44 |
| Scaffold Graph Node Bond Level | O=C1C=C2C(=O)OC3C4COC(=O)c5cc(Oc6ccccc6C(=O)OC6CCC(COC(=O)c7ccccc7)OC6OC(=O)c6ccccc6)ccc5-c5ccccc5C(=O)OC3C(OC(=O)c3cccc5c3C2C(C1)O5)C(OC(=O)c1ccccc1)O4 |
| Inchi Key | WLORYQPNFCDWBQ-ZWTUTABXSA-N |
| Rotatable Bond Count | 15.0 |
| Synonyms | euphorhelin |
| Functional Groups | CO, COC(=O)C1=CC(=O)C(O)(O)CC1, cC(=O)OC, cC(=O)O[C@@H](C)OC, cO, cOC, cOc |
| Compound Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(1S,8R,9S,27R,29S,30R,39R)-2,2,14,15,16,19,20,35,36-nonahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]benzoate |
| Exact Mass | 1570.17 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1570.17 |
| Hydrogen Bond Acceptor Count | 44.0 |
| Molecular Weight | 1571.1 |
| 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/C68H50O44/c69-22-1-14(2-23(70)39(22)79)58(91)101-12-32-46(86)50(90)54(66(104-32)111-59(92)15-3-24(71)40(80)25(72)4-15)108-65(98)21-9-29(76)43(83)49(89)51(21)103-31-10-19-36(48(88)45(31)85)35-17(7-28(75)42(82)47(35)87)62(95)109-55-52-33(13-102-61(19)94)105-67(112-60(93)16-5-26(73)41(81)27(74)6-16)56(55)110-63(96)18-8-30(77)44(84)53-37(18)38-20(64(97)107-52)11-34(78)68(99,100)57(38)106-53/h1-11,32-33,38,46,50,52,54-57,66-67,69-77,79-90,99-100H,12-13H2/t32-,33-,38+,46-,50+,52-,54-,55+,56-,57+,66+,67+/m1/s1 |
| Smiles | C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]7[C@H](O6)C(C(=O)C=C7C(=O)O3)(O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC(=O)C1=CC(=C(C(=C1)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)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 Euphorbia Helioscopia (Plant) Rel Props:Reference:ISBN:9788185042145