Mongolicain A
PubChem CID: 44576149
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| Compound Synonyms | Mongolicain A, (1R,2R,20R,44S,45R,49R,50S)-45-(3,4-dihydroxyphenyl)-7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-3,18,21,38,46,51,54-heptaoxadodecacyclo(27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.042,47.037,56)hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40,42(47)-hexadecaene-4,17,22,36,52,55-hexone, (1R,2R,20R,44S,45R,49R,50S)-45-(3,4-dihydroxyphenyl)-7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-3,18,21,38,46,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.042,47.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40,42(47)-hexadecaene-4,17,22,36,52,55-hexone, CHEMBL508660, 115518-27-9, 118964-16-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 511.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC(C)C3CCCCC3C3CCCC4C5CC(C)C67CC8CCC9CCC(C%10CCCCC%10)CC9C8C6C(CC(C)C57)C(CC(C)C34)C2CC(C)C2CCCCC2C2CCCCC12 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O[C@H]CccO)cccc6O[C@@H]%10cccccc6)O))O))))))))C[C@@H]OC=O)CC6O9)C=O)C=C5ccC=O)O[C@H]%13[C@@H]OC=O)cccO)ccc6-ccC=O)OC[C@H]%15OC=O)cc-c%24ccc%28O))O))O)))cO)ccc6)O))O)))))))))))cccc6O))O))O))))))O))O))))))))))))))O |
| Heavy Atom Count | 85.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1OCC2OC(O)C3CCCCC3C3CCCC4C5CC(O)C67OC8CCC9CCC(C%10CCCCC%10)OC9C8C6C(OC(O)C57)C(OC(O)C34)C2OC(O)C2CCCCC2C2CCCCC12 |
| Classyfire Subclass | Complex tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2740.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,20R,44S,45R,49R,50S)-45-(3,4-dihydroxyphenyl)-7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-3,18,21,38,46,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.042,47.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40,42(47)-hexadecaene-4,17,22,36,52,55-hexone |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C55H36O30 |
| Scaffold Graph Node Bond Level | O=C1OCC2OC(=O)c3ccccc3-c3cccc4c3C(=O)OC(C2OC(=O)c2ccccc2-c2ccccc21)C1OC(=O)C2C4=CC(=O)C23Oc2ccc4c(c2C13)OC(c1ccccc1)CC4 |
| Inchi Key | GCVPUYDXNUQSNY-GNLGHBNBSA-N |
| Rotatable Bond Count | 1.0 |
| Synonyms | mongolicain a |
| Functional Groups | CC(=O)OC, CO, cC(=O)OC, cC1=C(O)C(=O)CC1, cO, cOC |
| Compound Name | Mongolicain A |
| Exact Mass | 1176.13 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1176.13 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1176.9 |
| 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/C55H36O30/c56-15-2-1-10(3-17(15)58)44-21(62)4-11-16(57)8-22-27(45(11)81-44)32-47-48-46-23(9-79-50(74)12-5-18(59)34(63)37(66)24(12)25-13(52(76)82-46)6-19(60)35(64)38(25)67)80-51(75)14-7-20(61)36(65)39(68)26(14)28-30(53(77)84-48)29(41(70)43(72)40(28)69)31-33(54(78)83-47)55(32,85-22)49(73)42(31)71/h1-3,5-8,21,23,32-33,44,46-48,56-72H,4,9H2/t21-,23+,32+,33?,44+,46+,47-,48-,55?/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]5[C@@H]6[C@H]7[C@@H](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)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 Quercus Acutissima (Plant) Rel Props:Reference:ISBN:9788185042138