Isocucurbitacin B
PubChem CID: 5352014
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isocucurbitacin B, 17278-28-3, epi-Isocucurbitacin B, 2-EPICUCURBITICIN B, [(E,6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate, NSC106400, CUCURBITCIN B, 2-EPI-, NSC 106400, ((E,6R)-6-((3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta(a)phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl) acetate, CUCURBITCIN B,2-EPI-, SCHEMBL10307348, DTXSID101316518, 19-Norlanosta-5,23-diene-2,11,22-trione, 25-(acetyloxy)-3,16,20-trihydroxy-9-methyl-, (3alpha,9beta,10alpha,16alpha,23E)-, HY-N4189, AKOS040760471, NSC-106400, DA-74551, CS-0032382 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3C4CCCC4CC(C)C3C2C1 |
| 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=O)[C@@][C@H]6CC=C[C@H]6CC=O)[C@H]C6C)C))O)))))))))C)))))C)))))O)C)))))C)C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2CCC3C4CCCC4CC(O)C3C2C1 |
| Classyfire Subclass | Cucurbitacins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(E,6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H46O8 |
| Scaffold Graph Node Bond Level | O=C1CCC2=CCC3C4CCCC4CC(=O)C3C2C1 |
| Inchi Key | WTBZNVRBNJWSPF-DZEACCAPSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | isocucurbitacin b |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C(C)=O, CC(C)=O, CC=C(C)C, CO, COC(C)=O |
| Compound Name | Isocucurbitacin B |
| Exact Mass | 558.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.319 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 558.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19,21-22,25-26,35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,21-,22+,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(=O)[C@@]3([C@H]2CC=C4[C@H]3CC(=O)[C@H](C4(C)C)O)C)C)C)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cucurbita Foetidissima (Plant) Rel Props:Reference:ISBN:9788172362133 - 2. Outgoing r'ship
FOUND_INto/from Helicteres Isora (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042138; Standardization of Single Drugs of Unani Medicine Part - V - 3. Outgoing r'ship
FOUND_INto/from Luffa Echinata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362461 - 4. Outgoing r'ship
FOUND_INto/from Trichosanthes Tricuspidata (Plant) Rel Props:Reference:ISBN:9788172363093