Taepeenin D
PubChem CID: 11703693
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| Compound Synonyms | taepeenin D, methyl (4R,4aR,5R,11bS)-5-acetyloxy-4,7,11b-trimethyl-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-4-carboxylate, methyl (4R,4aR,5R,11bS)-5-acetyloxy-4,7,11b-trimethyl-1,2,3,4a,5,6-hexahydronaphtho(2,1-f)(1)benzofuran-4-carboxylate, CHEMBL1096147 |
|---|---|
| Topological Polar Surface Area | 65.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (4R,4aR,5R,11bS)-5-acetyloxy-4,7,11b-trimethyl-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C23H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KUDGKETXNRKTHI-OHUMZHCVSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -5.749 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.476 |
| Compound Name | Taepeenin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 384.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.328683542857143 |
| Inchi | InChI=1S/C23H28O5/c1-13-15-7-10-27-18(15)12-17-16(13)11-19(28-14(2)24)20-22(17,3)8-6-9-23(20,4)21(25)26-5/h7,10,12,19-20H,6,8-9,11H2,1-5H3/t19-,20-,22-,23-/m1/s1 |
| Smiles | CC1=C2C[C@H]([C@@H]3[C@@](C2=CC4=C1C=CO4)(CCC[C@@]3(C)C(=O)OC)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Pennata (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Andrographis Lineata (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Baccharis Patagonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hoya Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Thalictrum Glaucum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all