Balanophotannin G
PubChem CID: 24862053
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| Compound Synonyms | balanophotannin G, dipotassium, (1R,3aR,8bR)-3a-(carboxylatomethyl)-8-(((2R,3S,4S,5R,6S)-6-((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxycarbonyl)-5,6-dihydroxy-3-oxo-1,8b-dihydrofuro(3,4-b)(1)benzofuran-1-carboxylate, dipotassium, (1R,3aR,8bR)-3a-(carboxylatomethyl)-8-[[(2R,3S,4S,5R,6S)-6-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxycarbonyl]-5,6-dihydroxy-3-oxo-1,8b-dihydrofuro[3,4-b][1]benzofuran-1-carboxylate, CHEMBL504285 |
|---|---|
| Topological Polar Surface Area | 319.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | dipotassium, (1R,3aR,8bR)-3a-(carboxylatomethyl)-8-[[(2R,3S,4S,5R,6S)-6-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxycarbonyl]-5,6-dihydroxy-3-oxo-1,8b-dihydrofuro[3,4-b][1]benzofuran-1-carboxylate |
| Prediction Hob | 0.0 |
| Molecular Formula | C29H24K2O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | POJLFNLRUDCDSB-DOJHFFIFSA-L |
| Fcsp3 | 0.3448275862068966 |
| Logs | -2.173 |
| Rotatable Bond Count | 9.0 |
| Logd | -1.149 |
| Compound Name | Balanophotannin G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 754.019 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 754.019 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 754.7 |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C29H26O19.2K/c30-11-3-1-9(5-12(11)31)2-4-16(35)46-27-22(39)21(38)20(37)14(45-27)8-44-26(42)10-6-13(32)19(36)23-17(10)18-24(25(40)41)47-28(43)29(18,48-23)7-15(33)34, , /h1-6,14,18,20-22,24,27,30-32,36-39H,7-8H2,(H,33,34)(H,40,41), , /q, 2*+1/p-2/b4-2+, , /t14-,18-,20-,21+,22-,24-,27+,29-, , /m1../s1 |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C4=C3[C@@H]5[C@@H](OC(=O)[C@@]5(O4)CC(=O)[O-])C(=O)[O-])O)O)O)O)O)O)O.[K+].[K+] |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all