Bougainvillein-r-I
PubChem CID: 11953903
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Bougainvillein-r-I, Bougainvillein-v, 30513-63-4, DTXSID80474609, (2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate, C08541, CHEBI:3161, DTXCID70425423, Q27105965 |
|---|---|
| Topological Polar Surface Area | 329.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Molecular Formula | C30H36N2O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JFSHCYUNIKQIPE-XAZCMKEVSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -0.052 |
| Rotatable Bond Count | 9.0 |
| Logd | -1.938 |
| Compound Name | Bougainvillein-r-I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 712.196 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 712.196 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 712.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.7277068000000035 |
| Inchi | InChI=1S/C30H36N2O18/c33-8-18-20(36)22(38)24(40)29(48-18)50-25-23(39)21(37)19(9-34)49-30(25)47-17-6-11-5-15(28(45)46)32(14(11)7-16(17)35)2-1-10-3-12(26(41)42)31-13(4-10)27(43)44/h1-3,6-7,13,15,18-25,29-30,33-34,36-40H,4-5,8-9H2,(H4,35,41,42,43,44,45,46)/t13-,15-,18+,19+,20+,21+,22-,23-,24+,25+,29-,30+/m0/s1 |
| Smiles | C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acronychia Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients