Schirubridilactone B
PubChem CID: 46186627
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| Compound Synonyms | schirubridilactone B, (Z)-3-((1S,3R,7R,10S,15S,17R,18S,19R,21S,25S)-19-hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo(13.8.1.115,18.01,13.03,7.03,10.021,25)pentacos-12-en-17-yl)-2-methylprop-2-enoic acid, (Z)-3-[(1S,3R,7R,10S,15S,17R,18S,19R,21S,25S)-19-hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-12-en-17-yl]-2-methylprop-2-enoic acid, CHEMBL1076669, (Z)-3-(hydroxy-tetramethyl-trioxo-[?]yl)-2-methyl-prop-2-enoic acid, (2Z)-3-[(2R,2aS,3R,4aS,6aS,7aR,10aR,12aS,15aS,15bS)-3-Hydroxy-3,4a,12,12-tetramethyl-4,9,15-trioxo-2,2a,3,4,4a,5,6,10,10a,12,12a,13,15,15b-tetradecahydro-9H-6a,15a-epoxy-1,8,11-trioxacyclopenta[c]pentaleno[1',6':4,5,6]cycloocta[1,2-f]azulen-2(7H)-yl]-2-methylprop-2-enoic acid |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (Z)-3-[(1S,3R,7R,10S,15S,17R,18S,19R,21S,25S)-19-hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-12-en-17-yl]-2-methylprop-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C29H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GBIGSKNEWMRPTE-HLVFYAQTSA-N |
| Fcsp3 | 0.7241379310344828 |
| Logs | -4.086 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.141 |
| Compound Name | Schirubridilactone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 542.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.468902200000002 |
| Inchi | InChI=1S/C29H34O10/c1-13(22(32)33)10-15-19-20-25(4,23(34)26(19,5)35)8-9-27-12-28-16(24(2,3)37-17(28)11-18(30)38-28)7-6-14(27)21(31)29(20,36-15)39-27/h6,10,15-17,19-20,35H,7-9,11-12H2,1-5H3,(H,32,33)/b13-10-/t15-,16+,17-,19-,20+,25+,26-,27+,28-,29+/m1/s1 |
| Smiles | C/C(=C/[C@@H]1[C@@H]2[C@H]3[C@](CC[C@]45C[C@@]67[C@@H](CC=C4C(=O)[C@@]3(O1)O5)C(O[C@@H]6CC(=O)O7)(C)C)(C(=O)[C@]2(C)O)C)/C(=O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients