Berkeleyone A
PubChem CID: 57391090
Connections displayed (default: 10).
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| Compound Synonyms | Berkeleyone A, CHEMBL1911627, CHEBI:69024, maimone82, 8TC, BDBM50355789, XG-I-186-1, Q27137366, rel-methyl (3R,4aS,6aS,7R,9S,11R,12aS,12bS)-3,9-dihydroxy-4,4,6a,9,11,12b-hexamethyl-13-methylidene-8,10-dioxotetradecahydro-7,11-methanocycloocta[a]naphthalene-7(2H)-carboxylate |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 937.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P29466, P01584 |
| Iupac Name | methyl (1R,2S,5S,7R,10S,11S,13R,15S)-7,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-14,16-dioxotetracyclo[11.3.1.02,11.05,10]heptadecane-1-carboxylate |
| Prediction Hob | 0.0 |
| Target Id | NPT5270 |
| Xlogp | 3.9 |
| Molecular Formula | C26H38O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NNHHTFDBMMPBSL-JFPRQHOTSA-N |
| Fcsp3 | 0.8076923076923077 |
| Logs | -0.151 |
| Rotatable Bond Count | 2.0 |
| Logd | -1.987 |
| Compound Name | Berkeleyone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 446.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.914920800000001 |
| Inchi | InChI=1S/C26H38O6/c1-14-23(5)13-16-22(4)11-10-17(27)21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-17,27,31H,1,9-13H2,2-8H3/t15-,16+,17-,22-,23-,24+,25+,26+/m1/s1 |
| Smiles | C[C@@]12CC[C@H](C([C@H]1CC[C@]3([C@H]2C[C@@]4(C(=C)[C@]3(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)C)(C)C)O |
| Nring | 1.0 |
| 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