Oblonganoside J
PubChem CID: 16109699
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| Compound Synonyms | OBLONGANOSIDE J, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1R,2R,5S,7R,10R,11R,14R,15S,18S,21R,22R,23S)-22-hydroxy-7-(hydroxymethyl)-2,10,14,15,21,22-hexamethyl-6,8-dioxahexacyclo(12.12.0.02,11.05,10.015,24.018,23)hexacos-24-ene-18-carboxylate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,5S,7R,10R,11R,14R,15S,18S,21R,22R,23S)-22-hydroxy-7-(hydroxymethyl)-2,10,14,15,21,22-hexamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate, CHEMBL2253397 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,5S,7R,10R,11R,14R,15S,18S,21R,22R,23S)-22-hydroxy-7-(hydroxymethyl)-2,10,14,15,21,22-hexamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C38H60O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OOALYLWGJHIEKK-XFCMFZKPSA-N |
| Fcsp3 | 0.9210526315789472 |
| Logs | -4.345 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.432 |
| Compound Name | Oblonganoside J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 692.414 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 692.414 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 692.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.840799400000003 |
| Inchi | InChI=1S/C38H60O11/c1-20-9-14-38(32(44)49-31-29(43)28(42)27(41)22(17-39)47-31)16-15-35(4)21(30(38)37(20,6)45)7-8-24-33(2)12-11-25-34(3,19-46-26(18-40)48-25)23(33)10-13-36(24,35)5/h7,20,22-31,39-43,45H,8-19H2,1-6H3/t20-,22-,23-,24-,25+,26-,27-,28+,29-,30-,31+,33+,34+,35-,36-,37-,38+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]6[C@]5(CO[C@H](O6)CO)C)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients