Physalin A
PubChem CID: 44577487
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| Compound Synonyms | Physalin A, 23027-91-0, (1S,2S,3R,5R,6S,7R,14R,15S,18R,21S,22R)-5,7,18-trihydroxy-1,14,21-trimethyl-25-methylidene-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone, CHEMBL504741, CHEBI:191715, DTXSID401318470, HY-N9942, BDBM50437351, AKOS040762186, MS-29744, CS-0226282, NS00093768 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC(C1C)C1C(C)C3CC14C(CCC1C3CCC3CCCC(C)C31)C(C)CC24 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | O[C@@H]C=CCC=CC=O)[C@@]6[C@@H][C@@H]%10[C@@]O)O[C@@][C@@H]C5=O))[C@]C)C[C@H][C@]6C)OC=O)[C@]9CC%15))O)))))OC=O)C6=C)))))))))))))C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | CC1C(O)OC2CC1C1C(O)C3OC14C(CCC1C3CCC3CCCC(O)C31)C(O)OC24 |
| Classyfire Subclass | Physalins and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | P25963 |
| Iupac Name | (1S,2S,3R,5R,6S,7R,14R,15S,18R,21S,22R)-5,7,18-trihydroxy-1,14,21-trimethyl-25-methylidene-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H30O10 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CC1C1C(=O)C3OC14C(CCC1C5C(=O)C=CCC5=CCC31)C(=O)OC24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VELDODQHYQSJOF-RPKVKFPNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6428571428571429 |
| Logs | -4.341 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.535 |
| Synonyms | physalin a |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(=O)OC, CC(C)=CC, CC=CC(C)=O, CO, COC(C)=O, C[C@@]1(O)OCCC1=O |
| Compound Name | Physalin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 526.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.085635600000002 |
| Inchi | InChI=1S/C28H30O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,14-15,17-19,29,34-35H,1,6,8-9,11H2,2-4H3/t14-,15+,17+,18-,19-,23+,24-,25-,26-,27+,28-/m0/s1 |
| Smiles | C[C@]12C[C@H]([C@]3([C@]45[C@H]1C(=O)[C@](O4)([C@H]6[C@H](CC[C@@]5(C(=O)O3)O)[C@@]7(C(=C[C@H]6O)CC=CC7=O)C)O)C)OC(=O)C2=C |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all