Picracin
PubChem CID: 44558935
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| Compound Synonyms | Picracin, ((E,6R)-6-hydroxy-2-methyl-5-oxo-6-((2S,3R,8R,9R,10S,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)hept-3-en-2-yl) acetate, [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate, CHEMBL506658, 99816-46-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Cucurbitane triterpenoids |
| Deep Smiles | CC=O)OC/C=C/C=O)[C@][C@H][C@H]O)C[C@@][C@]5C)CC[C@@][C@H]6CC=C[C@H]6C[C@H]O)[C@@H]C6C)C))O)))))))))C)))))C)))))O)C)))))C)C |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Cucurbitacins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(E,6S)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H50O7 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2C1 |
| Inchi Key | IKSJKQPSKMJELE-AZNKJVNPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | picracin |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C(C)=O, CC=C(C)C, CO, COC(C)=O |
| Compound Name | Picracin |
| Exact Mass | 546.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.356 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 546.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C32H50O7/c1-18(33)39-27(2,3)13-12-24(36)32(9,38)25-22(35)17-31(8)23-11-10-19-20(16-21(34)26(37)28(19,4)5)29(23,6)14-15-30(25,31)7/h10,12-13,20-23,25-26,34-35,37-38H,11,14-17H2,1-9H3/b13-12+/t20-,21+,22-,23-,25+,26+,29+,30-,31+,32-/m1/s1 |
| Smiles | CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@@H](C4(C)C)O)O)C)C)C)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurroa (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075