Panepophenanthrin
PubChem CID: 10432257
Connections displayed (default: 10).
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| Compound Synonyms | panepophenanthrin, (+)-Panepophenanthrin, Panepophenanthrin [MI], 791VPS8I0J, CHEMBL2046774, 409064-57-9, (1aS,1bR,3aS,5aS,6aS,7R,7aS,7bS,7Cs,8R,8aS)-1a,1b,3,3a,5a,6a,7,7a,7b,7c,8,8a-dodecahydro-1b,7,8-trihydroxy-7C-((1E)-3-hydroxy-3-methyl-1-buten-1-yl)-3,3-dimethyl-5H-bisoxireno(2,3:6,7)phenanthro(1,10-bc)furan-5-one, (1S,2S,3R,4S,6S,10S,13R,14S,16S,17R,18S)-3,13,17-trihydroxy-18-[(E)-3-hydroxy-3-methylbut-1-enyl]-11,11-dimethyl-5,12,15-trioxahexacyclo[8.7.1.02,8.04,6.013,18.014,16]octadec-8-en-7-one, 5H-Bisoxireno(2,3:6,7)phenanthro(1,10-bc)furan-5-one, 1a,1b,3,3a,5a,6a,7,7a,7b,7c,8,8a-dodecahydro-1b,7,8-trihydroxy-7C-((1E)-3-hydroxy-3-methyl-1-buten-1-yl)-3,3-dimethyl-, (1aS,1bR,3aS,5aS,6aS,7R,7aS,7bS,7cs,8R,8aS)-, Panepophenanthrine, UNII-791VPS8I0J, CHEBI:197955, BDBM50387036 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 907.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | P22314 |
| Iupac Name | (1S,2S,3R,4S,6S,10S,13R,14S,16S,17R,18S)-3,13,17-trihydroxy-18-[(E)-3-hydroxy-3-methylbut-1-enyl]-11,11-dimethyl-5,12,15-trioxahexacyclo[8.7.1.02,8.04,6.013,18.014,16]octadec-8-en-7-one |
| Prediction Hob | 0.0 |
| Target Id | NPT5282 |
| Xlogp | -1.4 |
| Molecular Formula | C22H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQBRQZUREPTGLI-ODDMXWQNSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -2.169 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.399 |
| Compound Name | Panepophenanthrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.4076396000000013 |
| Inchi | InChI=1S/C22H28O8/c1-19(2,26)5-6-21-9-7-8-10(13(24)16-15(28-16)12(8)23)11(21)14(25)17-18(29-17)22(21,27)30-20(9,3)4/h5-7,9-11,13-18,24-27H,1-4H3/b6-5+/t9-,10-,11-,13-,14-,15-,16+,17+,18+,21-,22+/m1/s1 |
| Smiles | CC1([C@H]2C=C3[C@H]([C@H]4[C@@]2([C@@](O1)([C@@H]5[C@H]([C@@H]4O)O5)O)/C=C/C(C)(C)O)[C@H]([C@H]6[C@@H](C3=O)O6)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Duranta Erecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Verbena Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all