CID 16175790
PubChem CID: 16175790
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| Compound Synonyms | Terchebulin, (12R,15R,32S,33R)-4,5,6,14,20,21,22,25,26,27,38,39,40,43,44,55-Hexadecahydroxy-2,10,13,16,31,34,46,53-octaoxaundecacyclo[46.7.1.03,8.012,33.015,32.018,23.024,29.036,41.042,51.045,50.049,54]hexapentaconta-1(55),3,5,7,18,20,22,24,26,28,36,38,40,42,44,48(56),49(54),50-octadecaene-9,17,30,35,47,52-hexone, MEGxp0_001161, AKOS040735999, FS-7647 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 500.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCC3CC(C)C4CCCCC4C4CCCCC4C(C)CC3C2CC(C)C2CCCCC2C2CCC3CC(C)C4CC(CC5CCCCC15)CC1CC(C)C2C3C14 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OCO[C@@H]COC=O)cccO)ccc6Occccccc-ccC=O)O[C@H]%23[C@H][C@H]%27OC=O)cccO)ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O))))))))))))ccO)cc6O))O))))))cO)cO)c6oc%10=O)))))))c=O)oc6c%10O)))))))))))))O))O |
| Heavy Atom Count | 78.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1OCC2OCC3OC(O)C4CCCCC4C4CCCCC4C(O)OC3C2OC(O)C2CCCCC2C2CCC3OC(O)C4CC(CC5OC(O)C2C3C54)OC2CCCCC12 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2360.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (12R,15R,32S,33R)-4,5,6,14,20,21,22,25,26,27,38,39,40,43,44,55-hexadecahydroxy-2,10,13,16,31,34,46,53-octaoxaundecacyclo[46.7.1.03,8.012,33.015,32.018,23.024,29.036,41.042,51.045,50.049,54]hexapentaconta-1(55),3,5,7,18,20,22,24,26,28,36,38,40,42,44,48(56),49(54),50-octadecaene-9,17,30,35,47,52-hexone |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C48H28O30 |
| Scaffold Graph Node Bond Level | O=C1OCC2OCC3OC(=O)c4ccccc4-c4ccccc4C(=O)OC3C2OC(=O)c2ccccc2-c2ccc3oc(=O)c4cc(cc5oc(=O)c2c3c54)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLTUFSWXCLUYIA-OMAMPWTPSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.125 |
| Rotatable Bond Count | 0.0 |
| Synonyms | terchebulin |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)O, c=O, cC(=O)OC, cO, cOc, coc |
| Compound Name | CID 16175790 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1084.07 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1084.07 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1084.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -9.622263579487186 |
| Inchi | InChI=1S/C48H28O30/c49-12-1-7-18(30(58)25(12)53)19-8(2-13(50)26(54)31(19)59)45(67)78-41-40(77-44(7)66)37-17(73-48(41)70)6-71-42(64)11-4-15(52)28(56)34(62)36(11)72-16-5-10-21-23-24(47(69)76-38(21)29(16)57)22(33(61)35(63)39(23)75-46(10)68)20-9(43(65)74-37)3-14(51)27(55)32(20)60/h1-5,17,37,40-41,48-63,70H,6H2/t17-,37-,40+,41-,48?/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C9C(=CC(=C2O)OC2=C(C(=C(C=C2C(=O)O1)O)O)O)C(=O)O8)O)O)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) |
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