[(1S,3S,4R,4aS,8R,8aR)-8-hydroxy-5,8a-dimethyl-3-propan-2-yl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 57333878
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2011643, BDBM50379291 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 927.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | P07943 |
| Iupac Name | [(1S,3S,4R,4aS,8R,8aR)-8-hydroxy-5,8a-dimethyl-3-propan-2-yl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C30H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYIRTYWAWSCPCM-RQDXIEOQSA-N |
| Fcsp3 | 0.6333333333333333 |
| Logs | -3.501 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.437 |
| Compound Name | [(1S,3S,4R,4aS,8R,8aR)-8-hydroxy-5,8a-dimethyl-3-propan-2-yl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 562.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.366767200000001 |
| Inchi | InChI=1S/C30H42O10/c1-15(2)19-13-22(39-23(34)12-8-17-6-9-18(32)10-7-17)30(4)21(33)11-5-16(3)24(30)28(19)40-29-27(37)26(36)25(35)20(14-31)38-29/h5-10,12,15,19-22,24-29,31-33,35-37H,11,13-14H2,1-4H3/b12-8+/t19-,20+,21+,22-,24+,25+,26-,27+,28+,29-,30+/m0/s1 |
| Smiles | CC1=CC[C@H]([C@]2([C@H]1[C@@H]([C@@H](C[C@@H]2OC(=O)/C=C/C3=CC=C(C=C3)O)C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Koraiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all