[(10R,11R)-10-[(14R,15S,19S)-19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 101458433
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 545.0 |
| Hydrogen Bond Donor Count | 20.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCC(C)C2CCCCC2C2CCCCC2C(C)CC1C1CC(C)C2CCCCC2C2CCCC3C2C(C)CC1C3C1CCC2CC(C3CCCCC3)CCC2C1)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OCCccOC6cccccc6)O))O)))))))cccc6O))[C@H][C@@H]OC=O)cc6cO)cO)cc6-ccC=O)O[C@H]%14[C@@H]OC=O)cccO)ccc6-ccC=O)OC[C@H]%15OC=O)cccO)ccc6)O))O)))))))))))cccc6O))O))O))))))O))O)))))))))))cccc6O))O))O))))))O)))))))))))O |
| Heavy Atom Count | 87.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC1COC(O)C2CCCCC2C2CCCCC2C(O)OC1C1OC(O)C2CCCCC2C2CCCC3C2C(O)OC1C3C1CCC2OC(C3CCCCC3)CCC2C1)C1CCCCC1 |
| Classyfire Subclass | Complex tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2520.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(10R,11R)-10-[(14R,15S,19S)-19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C56H40O31 |
| Scaffold Graph Node Bond Level | O=C(OC1COC(=O)c2ccccc2-c2ccccc2C(=O)OC1C1OC(=O)c2ccccc2-c2cccc3c2C(=O)OC1C3c1ccc2c(c1)CCC(c1ccccc1)O2)c1ccccc1 |
| Inchi Key | ZQRDOSBLXDFSAI-UOONOJRISA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | stenophyllanin b |
| Esol Class | Poorly soluble |
| Functional Groups | CO, cC(=O)OC, cO, cOC |
| Compound Name | [(10R,11R)-10-[(14R,15S,19S)-19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate |
| Exact Mass | 1208.16 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1208.16 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1208.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C56H40O31/c57-18-2-1-12(3-19(18)58)48-26(65)6-14-27(83-48)10-20(59)32(37(14)66)35-34-36-33(45(74)47(76)46(34)75)31-17(9-25(64)41(70)44(31)73)55(80)87-51(50(35)86-56(36)81)49-28(84-52(77)13-4-21(60)38(67)22(61)5-13)11-82-53(78)15-7-23(62)39(68)42(71)29(15)30-16(54(79)85-49)8-24(63)40(69)43(30)72/h1-5,7-10,26,28,35,48-51,57-76H,6,11H2/t26?,28-,35-,48?,49-,50+,51+/m1/s1 |
| Smiles | C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@H]4[C@@H]5[C@@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)C8=C(C9=C(C=C8O)OC(C(C9)O)C1=CC(=C(C=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)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 Rosa Cymosa (Plant) Rel Props:Reference:ISBN:9788185042145