[(10R,11R,12R,15R)-3,4,5,12,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaen-11-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 102316370
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 444.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCC2CCC(C)C3CCCCC3C3CCC4CC(C)C5C(CCC6CC(C)C3C4C65)C3CCCCC3C(C)CC21)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OCO[C@@H]COC=O)cccO)ccc6-ccO)cO)ccc6c=O)occcc-ccC=O)O[C@H]%27[C@@H][C@H]%31O))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O))))))cc=O)o%12))c%106)))O))O))))))))))))O))O |
| Heavy Atom Count | 67.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC1CCOC2COC(O)C3CCCCC3C3CCC4OC(O)C5C(CCC6OC(O)C3C4C65)C3CCCCC3C(O)OC21)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1930.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(10R,11R,12R,15R)-3,4,5,12,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaen-11-yl] 3,4,5-trihydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H26O26 |
| Scaffold Graph Node Bond Level | O=C(OC1CCOC2COC(=O)c3ccccc3-c3ccc4oc(=O)c5c(ccc6oc(=O)c3c4c65)-c3ccccc3C(=O)OC21)c1ccccc1 |
| Inchi Key | BQJLRFQOJZNELD-FNFXDCFUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | arjunin |
| Esol Class | Poorly soluble |
| Functional Groups | CO, COC(C)O, c=O, cC(=O)OC, cO, coc |
| Compound Name | [(10R,11R,12R,15R)-3,4,5,12,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaen-11-yl] 3,4,5-trihydroxybenzoate |
| Exact Mass | 934.071 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 934.071 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 934.6 |
| 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/C41H26O26/c42-9-1-6(2-10(43)22(9)46)36(56)67-35-31(55)41(61)63-13-5-62-37(57)7-3-11(44)23(47)25(49)14(7)16-20-18-19-21(40(60)66-33(18)29(53)27(16)51)17(28(52)30(54)34(19)65-39(20)59)15-8(38(58)64-32(13)35)4-12(45)24(48)26(15)50/h1-4,13,31-32,35,41-55,61H,5H2/t13-,31-,32-,35-,41?/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C6C7=C5C(=O)OC8=C(C(=C(C9=C(C(=C(C=C9C(=O)O1)O)O)O)C(=C78)C(=O)O6)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 Terminalia Arjuna (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788190648912; ISBN:9788190648943