Trichirubine A
PubChem CID: 10389151
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| Compound Synonyms | TRICHIRUBINE A, (1S,2S,4S,6S,7R,9R,11R,12S,17R,21S)-7-(2-Hydroxy-5-oxo-2H-furan-4-yl)-1,6,12,17-tetramethyl-3,10,15-trioxaheptacyclo[12.6.1.02,4.02,12.06,11.09,11.017,21]henicosa-13,18-dien-20-one, (1S,2S,4S,6S,7R,9R,11R,12S,17R,21S)-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,6,12,17-tetramethyl-3,10,15-trioxaheptacyclo(12.6.1.02,4.02,12.06,11.09,11.017,21)henicosa-13,18-dien-20-one, CHEMBL1172217 |
|---|---|
| Topological Polar Surface Area | 97.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2S,4S,6S,7R,9R,11R,12S,17R,21S)-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,6,12,17-tetramethyl-3,10,15-trioxaheptacyclo[12.6.1.02,4.02,12.06,11.09,11.017,21]henicosa-13,18-dien-20-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Is Pains | False |
| Molecular Formula | C26H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KCEMPVMLWXZZLR-ZCVPZFCJSA-N |
| Fcsp3 | 0.6923076923076923 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Trichirubine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.184 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 452.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5812186000000015 |
| Inchi | InChI=1S/C26H28O7/c1-21-6-5-15(27)24(4)19(21)14(30-11-21)9-23(3)25-16(32-25)8-13(12-7-18(28)31-20(12)29)22(25,2)10-17-26(23,24)33-17/h5-7,9,13,16-19,28H,8,10-11H2,1-4H3/t13-,16+,17-,18?,19-,21-,22-,23-,24-,25+,26-/m0/s1 |
| Smiles | C[C@@]12C[C@H]3[C@]4(O3)[C@]([C@@]15[C@H](O5)C[C@H]2C6=CC(OC6=O)O)(C=C7[C@@H]8[C@@]4(C(=O)C=C[C@]8(CO7)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trichilia Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients