Psidinin B
PubChem CID: 131752719
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| Compound Synonyms | Psidinin B |
|---|---|
| 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 | CC1CCC2CC(C)C3CCCCC3C3CCCC4C5CC(C)C67CC8C9CCC(C%10CCCCC%10)CC9CCC8C6C(CC(C)C57)C(CC(C)C34)C2CC(C)C2CCCCC2C2CCCCC12 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OCCccOC6cccO)ccc6)O))O)))))))cccc6OCC5COC=O)C6C=CC9=O))O))ccO)cO)cc-ccC=O)OCCC%17OC=O)c%15%11))))OC=O)cccO)ccc6-ccC=O)OC%15)))cccc6O))O))O))))))O))O)))))))))))cccc6O))O))O))))))O)))))))))))))))O |
| Heavy Atom Count | 86.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1OCC2OC(O)C3CCCCC3C3CCCC4C5CC(O)C67OC8C9CCC(C%10CCCCC%10)OC9CCC8C6C(OC(O)C57)C(OC(O)C34)C2OC(O)C2CCCCC2C2CCCCC12 |
| Classyfire Subclass | Complex tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2770.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,8,9,12,13,14,25,26,27,30,31,32,35,42,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,44,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.040,45.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40(45),46-hexadecaene-4,17,22,36,52,55-hexone |
| Class | Tannins |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Complex tannins |
| Gsk 4 400 Rule | False |
| Molecular Formula | C55H36O31 |
| Scaffold Graph Node Bond Level | O=C1OCC2OC(=O)c3ccccc3-c3cccc4c3C(=O)OC(C2OC(=O)c2ccccc2-c2ccccc21)C1OC(=O)C2C4=CC(=O)C23Oc2c(ccc4c2CCC(c2ccccc2)O4)C13 |
| Inchi Key | JWYWLEDKHVAFKH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | psidinin b |
| Esol Class | Poorly soluble |
| Functional Groups | CO, COC(C)=O, cC(=O)OC, cC1=C(O)C(=O)CC1, cO, cOC |
| Compound Name | Psidinin B |
| Kingdom | Organic compounds |
| Exact Mass | 1192.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1192.12 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1192.9 |
| 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/C55H36O31/c56-14-7-21-10(3-20(62)44(81-21)9-1-15(57)33(63)16(58)2-9)45-26(14)31-47-48-46-22(8-80-50(75)11-4-17(59)34(64)37(67)23(11)24-12(52(77)83-46)5-18(60)35(65)38(24)68)82-51(76)13-6-19(61)36(66)39(69)25(13)27-29(53(78)85-48)28(41(71)43(73)40(27)70)30-32(54(79)84-47)55(31,86-45)49(74)42(30)72/h1-2,4-7,20,22,31-32,44,46-48,56-73H,3,8H2 |
| Smiles | C1C(C(OC2=C1C3=C(C4C5C6C7C(COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C(=C1O)O)O)C1=C(C(=O)C4(C1C(=O)O5)O3)O)C(=O)O6)O)O)O)C(=C2)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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