[(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 3,4,5-trihydroxy-2-[(6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl)oxy]benzoate
PubChem CID: 16139086
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 500.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1C(CC(C)C2CCCCC2CC2CCC3C(C)CC4CCCC5C(C)CC2C3C45)CCC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC21)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OCO[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@@H][C@H]%19OC=O)cccO)ccc6OccO)cccc6oc=O)cc6coc%10=O)))ccc6)O))O)))))))))))))))O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O)))))))O))O |
| Heavy Atom Count | 78.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC1C(OC(O)C2CCCCC2OC2CCC3C(O)OC4CCCC5C(O)OC2C3C45)COC2COC(O)C3CCCCC3C3CCCCC3C(O)OC21)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2280.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 3,4,5-trihydroxy-2-[(6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl)oxy]benzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C48H30O30 |
| Scaffold Graph Node Bond Level | O=C(OC1C(OC(=O)c2ccccc2Oc2ccc3c(=O)oc4cccc5c(=O)oc2c3c45)COC2COC(=O)c3ccccc3-c3ccccc3C(=O)OC21)c1ccccc1 |
| Inchi Key | AQBKMQLOIPEZHA-HDJMFDPVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | eucalbanin a |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)O, c=O, cC(=O)OC, cO, cOc, coc |
| Compound Name | [(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 3,4,5-trihydroxy-2-[(6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl)oxy]benzoate |
| Exact Mass | 1086.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1086.08 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1086.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C48H30O30/c49-15-1-9(2-16(50)27(15)56)42(64)77-40-37-22(8-71-43(65)10-3-17(51)28(57)32(61)23(10)24-11(44(66)74-37)4-18(52)29(58)33(24)62)72-48(70)41(40)78-47(69)14-7-19(53)30(59)34(63)35(14)73-36-21(55)6-13-26-25-12(46(68)76-39(26)36)5-20(54)31(60)38(25)75-45(13)67/h1-7,22,37,40-41,48-63,70H,8H2/t22-,37-,40+,41-,48?/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C=C5C6=C4OC(=O)C7=CC(=C(C(=C76)OC5=O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=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 Eucalyptus Alba (Plant) Rel Props:Reference:ISBN:9788185042145