Psiguavin
PubChem CID: 131752694
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| Compound Synonyms | Psiguavin |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 525.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC2C2CC(C)C3C(CCCC3C3C4C(C)CC2C2C5CCCC6CCC(CC65)C5CC(C)C6C(C)CC3(C(C)C24)C56)C2CCCC1C2 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OCCccO)cccc6OC%10C=CC=O)CC5COC5=O)))C=O)C=CC5ccC=O)OCCC%21%10)OC%10=O))))COC=O)cccO)ccc6-ccC=O)OCC%15OC=O)ccc-c%25ccc%29O))O))O)))cO)cc6O))O))))))))))))cccc6O))O))O))))))O))O)))))))))))))))))))O)))))))))O |
| Heavy Atom Count | 86.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1CC2C3CCC4CCCC(C4O3)C3C4OC(O)C5C3C(O)C3(OC(O)C1C23)C5C1CCCC2C3CCCC(C3)C(O)OC3COC(O)C5CCCCC5C5CCCCC5C(O)OC3C4OC(O)C21 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3040.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,11,19,25,26,27,30,31,32,42,43,44,47,48,49,61-hexadecahydroxy-3,14,21,35,38,53,55-heptaoxatetradecacyclo[26.26.3.212,15.16,22.116,22.129,33.02,7.05,23.08,13.024,57.036,54.040,45.046,51.019,59]dohexaconta-5,8,10,12,16,24,26,28(57),29(58),30,32,40,42,44,46,48,50-heptadecaene-4,18,20,34,39,52,56,60-octone |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C55H34O31 |
| Scaffold Graph Node Bond Level | O=C1OC2C3C4=C1C(c1cccc5c1C(=O)OC2C1OC(=O)c2ccccc2-c2ccccc2C(=O)OCC1OC(=O)c1cccc-5c1)C1(OC(=O)C2C(=O)C=C(C5CCc6cccc3c6O5)C21)C4=O |
| Inchi Key | VSPCKOOTYYLLDQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | psiguavin |
| Esol Class | Poorly soluble |
| Functional Groups | CC1=CC(=O)CC1, CO, COC(C)=O, O=C1CCC2=C1CCOC2=O, cC(=O)OC, cO, cOC |
| Compound Name | Psiguavin |
| Exact Mass | 1190.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1190.11 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1190.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C55H34O31/c56-14-6-15(57)24-25-26-29-30(55(47(26)72)46-13(5-20(61)54(46,79)53(78)86-55)41-18(60)2-8(14)42(24)82-41)28-27-21(37(68)40(71)38(28)69)9-1-12(32(63)39(70)31(9)62)50(75)81-19-7-80-48(73)10-3-16(58)33(64)35(66)22(10)23-11(4-17(59)34(65)36(23)67)49(74)83-43(19)45(85-51(27)76)44(25)84-52(29)77/h1,3-6,18-19,25,30,41,43-46,56-60,62-71,79H,2,7H2 |
| Smiles | C1C(C2C3=CC(=O)C4(C3C5(C6C7=C(C5=O)C(C(C8C9C(COC(=O)C3=CC(=C(C(=C3C3=C(C(=C(C=C3C(=O)O9)O)O)O)O)O)O)OC(=O)C3=C(C(=C(C(=C3)C3=C(C6=C(C(=C3O)O)O)C(=O)O8)O)O)O)OC7=O)C3=C(C=C(C1=C3O2)O)O)OC4=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:9788171360536