Diosgenone,4-dimethyl-
PubChem CID: 249449
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | NSC67786, DIOSGENONE,4-DIMETHYL-, NSC-67786 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C4CC5(CCCCC5)CC4CC23)C1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)C=CC=O)C6C)C)))O)))))))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 947.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S)-15-hydroxy-5',7,9,13,17,17-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-diene-6,2'-oxane]-16-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H42O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(=CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1 |
| Inchi Key | PFLOGQMDCGJKCW-UTYQCHIISA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | diosgenone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)C(O)=CC, CC=C(C)C, CO[C@@](C)(C)OC |
| Compound Name | Diosgenone,4-dimethyl- |
| Exact Mass | 454.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 454.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H42O4/c1-16-9-12-29(32-15-16)17(2)24-22(33-29)13-20-18-7-8-23-26(3,4)25(31)21(30)14-28(23,6)19(18)10-11-27(20,24)5/h8,14,16-20,22,24,30H,7,9-13,15H2,1-6H3/t16-,17+,18-,19+,20+,22+,24+,27+,28-,29-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(C=C(C(=O)C6(C)C)O)C)C)C)OC1 |
| 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 Cheilocostus Speciosus (Plant) Rel Props:Reference:ISBN:9788171360536