Guavin A
PubChem CID: 73814546
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| Compound Synonyms | Guavin A, 105581-34-8, DTXSID701319134 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 551.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCC(C)C2CCCCC2C2CCCCC2C(C)CC1C1CC(C)C2CCCC3CC4CC(C)C5C(C6CCCC7CCC(C8CCCCC8)CC76)C1CC(C)C5C4C32)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OCCccO)cccc6OC%10cccccc6)O))O))))))))CCOC=O)C=C6C=O)CCC6ccC=O)OC%14COC=O)cccO)ccc6-ccC=O)OCC%15OC=O)cccO)ccc6)O))O)))))))))))cccc6O))O))O))))))O))O)))))))))))cccc6O9))O))O))))))O))O)O))))))))))O |
| Heavy Atom Count | 88.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1CC2OC3CCCC4C(O)OC(C5OC(O)C6CCCCC6C6CCCCC6C(O)OCC5OC(O)C5CCCCC5)C5OC(O)C(C1C5C1CCCC5CCC(C6CCCCC6)OC51)C2C34 |
| Classyfire Subclass | Complex tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2770.0 |
| Database Name | 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] 3,4,5-trihydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C56H40O32 |
| Scaffold Graph Node Bond Level | O=C1CC2Oc3cccc4c3C2C2=C1C(c1cccc3c1OC(c1ccccc1)CC3)C(OC2=O)C(C1OC(=O)c2ccccc2-c2ccccc2C(=O)OCC1OC(=O)c1ccccc1)OC4=O |
| Inchi Key | DOMGXWDOTMOBEH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | guavin a |
| Esol Class | Poorly soluble |
| Functional Groups | CO, cC(=O)OC, cO, cOC, cOC1(O)CC2=C(CCOC2=O)C(=O)C1(O)O |
| Compound Name | Guavin A |
| Exact Mass | 1224.15 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1224.15 |
| Hydrogen Bond Acceptor Count | 32.0 |
| Molecular Weight | 1224.9 |
| 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/C56H40O32/c57-18-2-1-12(3-20(18)59)43-27(66)6-14-19(58)10-21(60)32(44(14)84-43)33-34-35-36-31-17(9-26(65)40(70)46(31)88-56(36,81)55(79,80)49(34)73)53(77)87-48(47(33)86-54(35)78)45-28(83-50(74)13-4-22(61)37(67)23(62)5-13)11-82-51(75)15-7-24(63)38(68)41(71)29(15)30-16(52(76)85-45)8-25(64)39(69)42(30)72/h1-5,7-10,27-28,33,36,43,45,47-48,57-72,79-81H,6,11H2 |
| Smiles | C1C(C(OC2=C1C(=CC(=C2C3C4C(OC(=O)C5=CC(=C(C6=C5C7C(=C3C(=O)C(C7(O6)O)(O)O)C(=O)O4)O)O)C8C(COC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)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 Psidium Guajava (Plant) Rel Props:Reference:ISBN:9788185042138