[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-13-yl] 3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate
PubChem CID: 16167428
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 567.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1C(CC(C)C2CCCCC2CC2CC3CC(C)C4CCCC5CC(C)C(C2)C3C54)CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC2C1CC(C)C1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O=CcccO)ccc6Occcc=O)occc6cc%10O))oc=O)c6ccc%10O))O)))))))))))))))))O))O)))))O[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@@H][C@H]%19OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O)))))))O))O |
| Heavy Atom Count | 89.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC1C(OC(O)C2CCCCC2OC2CC3OC(O)C4CCCC5OC(O)C(C2)C3C54)OC2COC(O)C3CCCCC3C3CCCCC3C(O)OC2C1OC(O)C1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2640.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-13-yl] 3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C55H34O34 |
| Scaffold Graph Node Bond Level | O=C(OC1C(OC(=O)c2ccccc2Oc2cc3oc(=O)c4cccc5oc(=O)c(c2)c3c54)OC2COC(=O)c3ccccc3-c3ccccc3C(=O)OC2C1OC(=O)c1ccccc1)c1ccccc1 |
| Inchi Key | GCTGOPREYZERRE-MSRTUNQZSA-N |
| Rotatable Bond Count | 11.0 |
| Synonyms | prostratin a |
| Functional Groups | c=O, cC(=O)OC, cC(=O)O[C@@H](C)OC, cO, cOc, coc |
| Compound Name | [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-13-yl] 3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate |
| Exact Mass | 1238.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1238.09 |
| Hydrogen Bond Acceptor Count | 34.0 |
| Molecular Weight | 1238.8 |
| 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/C55H34O34/c56-18-1-11(2-19(57)32(18)64)48(74)87-46-43-27(10-81-50(76)13-5-22(60)34(66)39(71)28(13)29-14(51(77)84-43)6-23(61)35(67)40(29)72)83-55(47(46)88-49(75)12-3-20(58)33(65)21(59)4-12)89-54(80)17-8-24(62)36(68)41(73)42(17)82-26-9-16-31-30-15(52(78)86-45(31)38(26)70)7-25(63)37(69)44(30)85-53(16)79/h1-9,27,43,46-47,55-73H,10H2/t27-,43-,46+,47-,55+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C5=C6C(=C4)C(=O)OC7=C6C(=CC(=C7O)O)C(=O)O5)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)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 Euphorbia Prostrata (Plant) Rel Props:Reference:ISBN:9788185042145