Cucurbitacin D
PubChem CID: 5281318
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| Compound Synonyms | Cucurbitacin D, 3877-86-9, Elatericin A, Elatericine A, Cucurbitacine (D), NSC 308606, NSC 521776, 5I62H4ORC7, CHEBI:3943, CUCURBITACINE D, NSC-308606, NSC-521776, 19-Norlanosta-5,23-diene-3,11,22-trione,2,16,20,25-tetrahydroxy-9-methyl-, (2b,9b,10a,16a,23E)-, DTXSID401032034, NSC308606, (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-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, 19-Nor-9-beta,10-alpha-lanosta-5,23-diene-3,11,22-trione, 9-methyl-2-beta,16-alpha,20,25-tetrahydroxy-, 19-Norlanosta-5,23-diene-3,11,22-trione, 2,16,20,25-tetrahydroxy-9-methyl-, (2.beta.,9.beta.,10.alpha.,16.alpha.,23E)-, 19-Norlanosta-5,23-diene-3,11,22-trione, 2,16,20,25-tetrahydroxy-9-methyl-, (2beta,9beta,10alpha,16alpha,23E)-, 23,24-dihydro-cucurbitacin D, CucurbitacinD, (23E)-2beta,16alpha,20,25-tetrahydroxy-10alpha-cucurbita-5,23-diene-3,11,22-trione, (2S,4R,23E)-2,16,20,25-tetrahydroxy-9beta,10,14-trimethyl-4,9-cyclo-9,10-seco-16alpha-cholesta-5,23-diene-1,11,22-trione, UNII-5I62H4ORC7, (2S,8S,9R,10R,13R,14S,16R,17R)-17-((E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-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, 19-nor-9.beta.,23-diene-3,11,22-trione, 9-methyl-2.beta.,16.alpha.,20,25-tetrahydroxy-, 19-Norlanosta-5,11,22-trione, 2,16,20,25-tetrahydroxy-9-methyl-, (2.beta.,9.beta.,10.alpha.,16.alpha.,23E)-, SCHEMBL230654, Cucurbitacin D (Elatericin A), CHEMBL493646, DTXCID501517035, HY-N1986, LMST01010106, NSC521776, AKOS015896755, FC73908, NCGC00385253-01, AS-79683, DA-62532, CS-0018307, NS00094066, C08796, Q15410915, (23E)-2beta,16alpha,20,25- tetrahydroxy-9beta-methyl-19-nor-10alpha-lanosta-5,23-diene-3,11,22-trione, (23E)-2beta,16alpha,20,25-tetrahydroxy-9beta-methyl-19-nor-10alpha-lanosta-5,23-diene-3,11,22-trione, (2ss,9ss,10a,16a,23E)-2,16,20,25-Tetrahydroxy-9-methyl-19-norlanosta-5,23-diene-3,11,22-trione, Cucurbitacine D, Elatericin A, 19-Norlanosta-5,23-diene-3,11,22-trione, 2,16,20,25-tetrahydroxy-9-methyl-, (2beta,9beta,10alpha,16alpha,23E)-(9CI), NCGC00385253-01_C30H44O7_(2S,4R,9beta,16alpha,23E)-2,16,20,25-Tetrahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,23-diene-1,11,22-trione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1 |
| Np Classifier Class | Cucurbitane triterpenoids, Lanostane, Tirucallane and Euphane 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)/C=C/CO)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 | 1100.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P20701, n.a. |
| Iupac Name | (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-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 |
| Target Id | NPT2536 |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H44O7 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(=CCC3C4CCCC4CC(=O)C23)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SRPHMISUTWFFKJ-QJNWWGCFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7666666666666667 |
| Logs | -4.255 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.438 |
| Synonyms | cucurbitacin d, cucurbitacin-d, curcubitacin d, elatericin a |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C(C)=O, CC(C)=O, CC=C(C)C, CO |
| Compound Name | Cucurbitacin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 516.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.077185000000002 |
| Inchi | InChI=1S/C30H44O7/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/h9,11-12,17-20,23,31-32,36-37H,10,13-15H2,1-8H3/b12-11+/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)/C=C/C(C)(C)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
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