MudanpiosideC
PubChem CID: 21631098
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| Compound Synonyms | mudanpioside C, 172760-03-1, MudanpiosideC, [(2R,3S,4S,5R,6S)-6-[[(1R,2S,3R,5R,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate, SCHEMBL21315820, HY-N2163, AKOS040758844, DA-55762, MS-30614, CS-0019463, [(2R,3S,4S,5R,6S)-6-{[(1R,2S,3R,5R,6R,8S)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0(2),?.0(3),?]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate |
|---|---|
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[[(1R,2S,3R,5R,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C30H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HMSMTLNPCAHHGP-HRCYFWENSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.641 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.309 |
| Compound Name | MudanpiosideC |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 600.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3053642279069795 |
| Inchi | InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)15-5-3-2-4-6-15)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)16-7-9-17(31)10-8-16/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1 |
| Smiles | C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=C(C=C7)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Lactiflora (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Rockii (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Paeonia Delavayi (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Paeonia Emodi (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Paeonia Lactiflora (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Paeonia Obovata (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Paeonia Officinalis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Paeonia Veitchii (Plant) Rel Props:Reference: