Psidinin C
PubChem CID: 131752695
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| Compound Synonyms | Psidinin C |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 531.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCC(C)C2CCCCC2C2CCCCC2C(C)CC1C1CC(C)C2CCCCC2C2CC(C)C34CC5CCC6CCC(C7CCCCC7)CC6C5C3C1CC(C)C24)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OCCccO)cccc6OC%10cccO)ccc6)O))O))))))))CCOC=O)CC6O9)C=O)C=C5ccC=O)OC%13COC=O)cccO)ccc6-ccC=O)OCC%15OC=O)cccO)ccc6)O))O)))))))))))cccc6O))O))O))))))O))O)))))))))))cccc6O))O))O))))))O |
| Heavy Atom Count | 86.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC1COC(O)C2CCCCC2C2CCCCC2C(O)OC1C1OC(O)C2CCCCC2C2CC(O)C34OC5CCC6CCC(C7CCCCC7)OC6C5C3C1OC(O)C24)C1CCCCC1 |
| Classyfire Subclass | Complex tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2690.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [10-[5,8,20,21,22,25-hexahydroxy-17,26,28-trioxo-9-(3,4,5-trihydroxyphenyl)-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.06,11.018,23.024,27]nonacosa-3(12),4,6(11),18,20,22,24-heptaen-15-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 |
| Class | Tannins |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Complex tannins |
| Gsk 4 400 Rule | False |
| Molecular Formula | C55H38O31 |
| Scaffold Graph Node Bond Level | O=C(OC1COC(=O)c2ccccc2-c2ccccc2C(=O)OC1C1OC(=O)c2ccccc2C2=CC(=O)C34Oc5ccc6c(c5C3C1OC(=O)C24)OC(c1ccccc1)CC6)c1ccccc1 |
| Inchi Key | NIFMLTJCPJDRJC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 10-[5,8,20,21,22,25-Hexahydroxy-17,26,28-trioxo-9-(3,4,5-trihydroxyphenyl)-2,10,16,29-tetraoxaheptacyclo[12.12.3.0¹,¹³.0³,¹².0⁶,¹¹.0¹⁸,²³.0²⁴,²⁷]nonacosa-3(12),4,6(11),18,20,22,24-heptaen-15-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-trihydroxybenzoic acid, psidinin c |
| Esol Class | Poorly soluble |
| Functional Groups | CO, COC(C)=O, cC(=O)OC, cC1=C(O)C(=O)CC1, cO, cOC |
| Compound Name | Psidinin C |
| Kingdom | Organic compounds |
| Exact Mass | 1194.14 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1194.14 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1194.9 |
| 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/C55H38O31/c56-17-9-26-31(45-13(17)5-25(64)44(82-45)11-1-18(57)35(65)19(58)2-11)33-47-48(85-53(78)16-8-24(63)39(69)42(72)30(16)32-34(54(79)84-47)55(33,86-26)49(74)43(32)73)46-27(81-50(75)12-3-20(59)36(66)21(60)4-12)10-80-51(76)14-6-22(61)37(67)40(70)28(14)29-15(52(77)83-46)7-23(62)38(68)41(29)71/h1-4,6-9,25,27,33-34,44,46-48,56-73H,5,10H2 |
| Smiles | C1C(C(OC2=C1C(=CC3=C2C4C5C(OC(=O)C6=CC(=C(C(=C6C7=C(C(=O)C4(C7C(=O)O5)O3)O)O)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)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 |
| Taxonomy Direct Parent | Complex tannins |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
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