Gypensapogenin A
PubChem CID: 57403926
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| Compound Synonyms | Gypensapogenin A, 5-propan-2-ylidene-2-((1R,3S,6R,7S,10R,11R,16S)-10,11,15,15-tetramethyl-19-oxapentacyclo(14.2.1.02,14.03,11.06,10)nonadec-2(14)-en-7-yl)cyclopent-2-en-1-one, 5-propan-2-ylidene-2-[(1R,3S,6R,7S,10R,11R,16S)-10,11,15,15-tetramethyl-19-oxapentacyclo[14.2.1.02,14.03,11.06,10]nonadec-2(14)-en-7-yl]cyclopent-2-en-1-one, CHEMBL1951707, BDBM50423982 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 973.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a., P18031 |
| Iupac Name | 5-propan-2-ylidene-2-[(1R,3S,6R,7S,10R,11R,16S)-10,11,15,15-tetramethyl-19-oxapentacyclo[14.2.1.02,14.03,11.06,10]nonadec-2(14)-en-7-yl]cyclopent-2-en-1-one |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 7.1 |
| Molecular Formula | C30H42O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYGRZYXAMLFMOS-IBMFSSKUSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -7.098 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.01 |
| Compound Name | Gypensapogenin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.318 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.318 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 434.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.941916800000001 |
| Inchi | InChI=1S/C30H42O2/c1-17(2)18-7-8-20(27(18)31)19-13-15-29(5)21(19)9-10-23-26-22(14-16-30(23,29)6)28(3,4)25-12-11-24(26)32-25/h8,19,21,23-25H,7,9-16H2,1-6H3/t19-,21-,23-,24-,25+,29-,30-/m1/s1 |
| Smiles | CC(=C1CC=C(C1=O)[C@H]2CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CCC5=C4[C@H]6CC[C@@H](C5(C)C)O6)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleostephus Myconis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all