2-[[(11R,12R)-12-[(15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoic acid
PubChem CID: 101601938
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 542.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCC(C)C2CC(CC3CCCCC3)CCC2C2CCCCC2C(C)CC1C1CC(C)C2CCCCC2C2CCCC3CC1CC(C)C32)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O=CO[C@H][C@@H]COC=O)cc-cc%11ccO)cc6O))O))))))cO)ccc6)Occcccc6O))O))O)))C=O)O))))))O))))))))OC=O)cccO)ccc6)O))O))))))))COC=O)cccO)ccc6-ccC=O)O[C@H]%14[C@@H]O)c6cO)cc%10O))O)))))))))))O))O |
| Heavy Atom Count | 79.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC1COC(O)C2CC(OC3CCCCC3)CCC2C2CCCCC2C(O)OC1C1OC(O)C2CCCCC2C2CCCC3CC1OC(O)C32)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 | 2-[[(11R,12R)-12-[(15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoic acid |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C48H32O31 |
| Scaffold Graph Node Bond Level | O=C(OC1COC(=O)c2cc(Oc3ccccc3)ccc2-c2ccccc2C(=O)OC1C1OC(=O)c2ccccc2-c2cccc3c2C(=O)OC1C3)c1ccccc1 |
| Inchi Key | ICGSOLGBHDVXJA-SQQOADMPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | hippophaenin b |
| Esol Class | Poorly soluble |
| Functional Groups | CO, cC(=O)O, cC(=O)OC, cO, cOc |
| Compound Name | 2-[[(11R,12R)-12-[(15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoic acid |
| Exact Mass | 1104.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1104.09 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1104.7 |
| 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/C48H32O31/c49-13-1-8(2-14(50)26(13)54)44(69)76-19-7-74-45(70)11-6-18(75-39-12(43(67)68)5-17(53)29(57)38(39)66)30(58)33(61)21(11)20-9(3-15(51)27(55)31(20)59)46(71)77-40(19)42-41-36(64)25-24(48(73)78-41)23(34(62)37(65)35(25)63)22-10(47(72)79-42)4-16(52)28(56)32(22)60/h1-6,19,36,40-42,49-66H,7H2,(H,67,68)/t19-,36+,40-,41+,42?/m1/s1 |
| Smiles | C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)OC4=C(C(=C(C=C4C(=O)O)O)O)O)O)O)O)O)O)C5[C@@H]6[C@H](C7=C(C(=C(C(=C7C(=O)O6)C8=C(C(=C(C=C8C(=O)O5)O)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)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 Elaeagnus Rhamnoides (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729