(1S,2S,20S,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
PubChem CID: 101676954
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 566.0 |
| Hydrogen Bond Donor Count | 21.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC(C)C3CCCCC3C3CCCC4C5CCCC6C5C(C)CC(C(CC(C)C34)C2CC(C)C2CCCCC2C2CCCCC12)C6C1CCC2CC(C3CCCCC3)CCC2C1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O[C@@H]CccO[C@@H]6cccO)ccc6)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)cc-c%24ccc%28O))O))O)))cO)ccc6)O))O)))))))))))cccc6O))O))O))))))O))O))))))))))))))O)))))))))))O |
| Heavy Atom Count | 88.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1OCC2OC(O)C3CCCCC3C3CCCC4C5CCCC6C5C(O)OC(C(OC(O)C34)C2OC(O)C2CCCCC2C2CCCCC12)C6C1CCC2OC(C3CCCCC3)CCC2C1 |
| Classyfire Subclass | Complex tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2620.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,20S,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C56H38O32 |
| Scaffold Graph Node Bond Level | O=C1OCC2OC(=O)c3ccccc3-c3cccc4c3C(=O)OC(C2OC(=O)c2ccccc2-c2ccccc21)C1OC(=O)c2c-4cccc2C1c1ccc2c(c1)CCC(c1ccccc1)O2 |
| Inchi Key | YRBMKGMWALNDRF-IFJDGRBTSA-N |
| Rotatable Bond Count | 2.0 |
| Synonyms | guajavin b |
| Functional Groups | CO, cC(=O)OC, cO, cOC |
| Compound Name | (1S,2S,20S,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone |
| Exact Mass | 1222.13 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1222.13 |
| Hydrogen Bond Acceptor Count | 32.0 |
| Molecular Weight | 1222.9 |
| 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/C56H38O32/c57-14-7-21-10(3-20(63)48(84-21)9-1-15(58)35(65)16(59)2-9)34(64)26(14)31-30-33-29(44(74)47(77)45(30)75)28-32-27(42(72)46(76)43(28)73)25-13(6-19(62)38(68)41(25)71)53(79)85-22-8-83-52(78)11-4-17(60)36(66)39(69)23(11)24-12(5-18(61)37(67)40(24)70)54(80)86-49(22)51(88-56(32)82)50(31)87-55(33)81/h1-2,4-7,20,22,31,48-51,57-77H,3,8H2/t20-,22+,31+,48-,49+,50+,51-/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]4[C@H]5[C@@H]6[C@H](COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C(=C1O)O)O)C1=C(C3=C(C(=C1O)O)O)C(=O)O4)C(=O)O5)O)O)O)O)C1=CC(=C(C(=C1)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 Psidium Guajava (Plant) Rel Props:Reference:ISBN:9788185042145