Cucurbitacin R
PubChem CID: 180535
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| Compound Synonyms | Cucurbitacin R, 23,24-dihydrocucurbitacin D, 55903-92-9, Dihydrocucurbitacin D, CHEBI:62218, (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione, Tetrahydrocucurbitacin I, (10alpha)-2beta,16alpha,20,25-Tetrahydroxy-9beta-methyl-19-norlanosta-5-ene-3,11,22-trione, (2S,4R)-2,16,20,25-tetrahydroxy-9beta,10,14-trimethyl-4,9-cyclo-9,10-seco-16alpha-cholest-5-ene-1,11,22-trione, 2beta,16alpha,20,25-tetrahydroxy-10alpha-cucurbit-5-ene-3,11,22-trione, 2beta,16alpha,20,25- tetrahydroxy-9beta-methyl-19-nor-10alpha-lanost-5-ene-3,11,22-trione, CHEMBL564629, SCHEMBL10307357, DTXSID101317423, AKOS040734738, DA-69007, NS00094067, 23,24-Dihydrocucurbitacin D (Cucurbitacin R), Q27131691, 2b,16a,20,25-Tetrahydroxy-10a-cucurbit-5-ene-3,11,22-trione, 2b,16a,20,25-Tetrahydroxy-9b-methyl-19-nor-10a-lanost-5-ene-3,11,22-trione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1 |
| Np Classifier Class | Cucurbitane triterpenoids |
| Deep Smiles | O[C@H]C[C@@H]C=CC[C@@H][C@@]6C)C=O)C[C@][C@@]6C)C[C@H][C@@H]5[C@]C=O)CCCO)C)C)))))O)C)))O))))C))))))))CC6=O))C)C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1 |
| Classyfire Subclass | Cucurbitacins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P20701 |
| Iupac Name | (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O7 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(=CCC3C4CCCC4CC(=O)C23)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ITMUUFDDBRYVNJ-VOKXYEOFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.237 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.514 |
| Synonyms | cucurbitacin r |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CO |
| Compound Name | Cucurbitacin R |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.324 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 518.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.061484200000002 |
| Inchi | InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23,31-32,36-37H,10-15H2,1-8H3/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1 |
| Smiles | C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Anagallis Arvensis (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Ecballium Elaterium (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172360481; ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurroa (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 4. Outgoing r'ship
FOUND_INto/from Trichosanthes Cucumeroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all