Combretic Acid B
PubChem CID: 51041528
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| Compound Synonyms | Combretic Acid B, CHEBI:70003, rel-(24S)-7beta-(acetyloxy)-3,24-dihydroxy-9beta,19-cyclolanost-25-en-28-oic acid, (1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-acetyloxy-6-hydroxy-15-((2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo(9.7.0.01,3.03,8.012,16)octadecane-7-carboxylic acid, (1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-acetyloxy-6-hydroxy-15-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid, CHEMBL1689267, Q27138346 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Uniprot Id | O14763 |
| Iupac Name | (1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-acetyloxy-6-hydroxy-15-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C32H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYMOVAUYBLDWHR-OFMKDZFSSA-N |
| Fcsp3 | 0.875 |
| Logs | -3.674 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.842 |
| Compound Name | Combretic Acid B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 530.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.0693252000000015 |
| Inchi | InChI=1S/C32H50O6/c1-18(2)22(34)9-8-19(3)21-10-12-29(6)26-23(38-20(4)33)16-24-30(7,27(36)37)25(35)11-13-31(24)17-32(26,31)15-14-28(21,29)5/h19,21-26,34-35H,1,8-17H2,2-7H3,(H,36,37)/t19-,21-,22+,23+,24+,25+,26+,28-,29+,30+,31-,32+/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C(=C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C(=O)O)O)OC(=O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Combretum Acuminatum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Combretum Albidum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Combretum Caffrum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Combretum Indicum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Combretum Latifolium (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Combretum Nanum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Combretum Quadrangulare (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Combretum Roxburghii (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Combretum Yunnanensis (Plant) Rel Props:Reference: