Guavin D
PubChem CID: 73814547
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| Compound Synonyms | Guavin D, 107937-15-5, (10-(19-(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl)-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-13,16,20-trioxapentacyclo(13.3.1.14,7.05,18.06,11)icosa-1(18),6,8,10-tetraen-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) acetate, [10-[19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-13,16,20-trioxapentacyclo[13.3.1.14,7.05,18.06,11]icosa-1(18),6,8,10-tetraen-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] acetate, DTXSID101319136 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 491.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(C2CC(C)C3CCCC4CC5CC(C)C6C(C7CCCC8CCC(C9CCCCC9)CC87)C2CC(C)C6C5C43)CC(C)C2CCCCC2C2CCCCC12 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | CC=O)OCCOC=O)cccO)ccc6-ccC=O)OC%15COC=O)cccO)ccc6CC=CCC%14OC6=O))))ccO)cccc6OCCC6)O))cccccc6)O))O)))))))))O))))))C=O)CC6O9)O))O)O))))))))O)))))))))))ccO)cc6O))O)))))))O))O |
| Heavy Atom Count | 80.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1CC2OC3CCCC4C(O)OC(C5CCOC(O)C6CCCCC6C6CCCCC6C(O)O5)C5OC(O)C(C1C5C1CCCC5CCC(C6CCCCC6)OC51)C2C34 |
| Classyfire Subclass | Complex tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2520.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [10-[19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-13,16,20-trioxapentacyclo[13.3.1.14,7.05,18.06,11]icosa-1(18),6,8,10-tetraen-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] acetate |
| Class | Tannins |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Complex tannins |
| Gsk 4 400 Rule | False |
| Molecular Formula | C51H38O29 |
| Scaffold Graph Node Bond Level | O=C1CC2Oc3cccc4c3C2C2=C1C(c1cccc3c1OC(c1ccccc1)CC3)C(OC2=O)C(C1CCOC(=O)c2ccccc2-c2ccccc2C(=O)O1)OC4=O |
| Inchi Key | NCAYOGILTZXFSF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 10-{19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-13,16,20-trioxapentacyclo[13.3.1.1⁴,⁷.0⁵,¹⁸.0⁶,¹¹]icosa-1(18),6,8,10-tetraen-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 acetic acid, guavin d |
| Esol Class | Poorly soluble |
| Functional Groups | CO, COC(C)=O, cC(=O)OC, cO, cOC, cOC1(O)CC2=C(CCOC2=O)C(=O)C1(O)O |
| Compound Name | Guavin D |
| Kingdom | Organic compounds |
| Exact Mass | 1114.15 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1114.15 |
| Hydrogen Bond Acceptor Count | 29.0 |
| Molecular Weight | 1114.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C51H38O29/c1-11(52)75-25-10-74-46(67)14-6-21(57)34(61)37(64)26(14)27-15(7-22(58)35(62)38(27)65)47(68)77-41(25)44-43-30(29-20(56)9-18(54)13-5-24(60)39(76-40(13)29)12-2-3-17(53)19(55)4-12)31-32(49(70)78-43)33-28-16(48(69)79-44)8-23(59)36(63)42(28)80-51(33,73)50(71,72)45(31)66/h2-4,6-9,24-25,30,33,39,41,43-44,53-65,71-73H,5,10H2,1H3 |
| Smiles | CC(=O)OC1COC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)OC1C4C5C(C6=C(C7C8=C(C(=C(C=C8C(=O)O4)O)O)OC7(C(C6=O)(O)O)O)C(=O)O5)C9=C(C=C(C1=C9OC(C(C1)O)C1=CC(=C(C=C1)O)O)O)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Complex tannins |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:ISBN:9788185042138