Berkeleyone C
PubChem CID: 57401571
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| Compound Synonyms | Berkeleyone C, CHEMBL1911630, CHEBI:69027, DTXSID401098395, BDBM50355792, Q27137369, 1334495-43-0, 5,9-Methanobenzocyclooctene-1-propanoic acid, 1,4,4a,5,6,7,8,9,10,10a-decahydro-7-hydroxy-5-(methoxycarbonyl)-1,4a,7,9-tetramethyl-11-methylene-2-(1-methylethenyl)-6,8-dioxo-, (1S,4aS,5R,7S,9R,10aS)-, rel-3-[(1S,4aS,5R,7S,9R,10aS)-7-hydroxy-5-(methoxycarbonyl)-1,4a,7,9-tetramethyl-11-methylidene-6,8-dioxo-2-(prop-1-en-2-yl)-1,4,4a,5,6,7,8,9,10,10a-decahydro-5,9-methanobenzo[8]annulen-1-yl]propanoic acid |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | P29466, P01584 |
| Iupac Name | 3-[(1R,2S,6S,7S,9R,11S)-11-hydroxy-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-prop-1-en-2-yl-6-tricyclo[7.3.1.02,7]tridec-4-enyl]propanoic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT5270 |
| Xlogp | 3.3 |
| Molecular Formula | C26H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HBZLILHFZMWEGE-QFRJCEMRSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -4.366 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.133 |
| Compound Name | Berkeleyone C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.391216200000002 |
| Inchi | InChI=1S/C26H34O7/c1-14(2)16-9-12-24(6)17(22(16,4)11-10-18(27)28)13-23(5)15(3)26(24,21(31)33-8)20(30)25(7,32)19(23)29/h9,17,32H,1,3,10-13H2,2,4-8H3,(H,27,28)/t17-,22+,23+,24-,25-,26-/m0/s1 |
| Smiles | CC(=C)C1=CC[C@]2([C@H]([C@]1(C)CCC(=O)O)C[C@@]3(C(=C)[C@]2(C(=O)[C@@](C3=O)(C)O)C(=O)OC)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clibadium Microcephalum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Globularia Nudicaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Helianthus Pumilus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Leucas Aspera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Schkuhria Anthemoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Stemona Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all