Cucurbitacins
PubChem CID: 119287
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| Compound Synonyms | Cucurbitacin S, Cucurbitacins, 60137-06-6, (1S,2S,4R,6S,9S,10R,11R,14R,15R)-17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione, 19-Norlanosta-1,5-diene-3,11,22-trione, 16,24-epoxy-2,25-dihydroxy-9-methyl-, (9beta,10alpha,16alpha,24S)-, Cucurbitacin, (1S,2S,4R,6S,9S,10R,11R,14R,15R)-17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo(12.8.0.02,11.04,10.015,20)docosa-16,20-diene-8,13,18-trione, W3RWP6CB48, CHEBI:3953, CHEBI:16219, DTXSID80975565, LMST01010116, AKOS037514602, FC73839, FS-7050, DA-62542, NS00094070, C08806, Q27106271, 2,25-Dihydroxy-9,10,14-trimethyl-16,24-epoxy-4,9-cyclo-9,10-secocholesta-2,5-diene-1,11,22-trione, FAMILY OF TETRACYCLIC TRITERPENES ISOLATED FROM CUCURBITACEAE, BEGONIACEAE, CRUCIFERAE, DATISCEAE, EUPHORBIACEAE, AND SCROPHULARIACEAE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CC5CCCC(C)CC5C4CC(C)C23)C1 |
| Np Classifier Class | Cucurbitane triterpenoids |
| Deep Smiles | O=CC[C@H]O[C@H][C@H][C@@H]7C))[C@@]C)CC=O)[C@@][C@H][C@@]6C9)C))CC=C[C@H]6C=CO)C=O)C6C)C))))))))))C))))))))CO)C)C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CC5OCCC(O)CC5C4CC(O)C23)C1 |
| Classyfire Subclass | Oxosteroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2S,4R,6S,9S,10R,11R,14R,15R)-17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H42O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(=CCC3C4CC5OCCC(=O)CC5C4CC(=O)C23)C1 |
| Inchi Key | MBYLRWSUZLFUTO-PQNVQGKDSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cucurbitacin s, cucurbitacins |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C(O)=CC, CC(C)=O, CC=C(C)C, CO, COC |
| Compound Name | Cucurbitacins |
| Exact Mass | 498.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 498.6 |
| 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 |
| Inchi | InChI=1S/C30H42O6/c1-15-18(31)12-23(27(4,5)35)36-20-13-28(6)21-10-9-16-17(11-19(32)25(34)26(16,2)3)30(21,8)22(33)14-29(28,7)24(15)20/h9,11,15,17,20-21,23-24,32,35H,10,12-14H2,1-8H3/t15-,17-,20-,21+,23+,24+,28+,29-,30+/m1/s1 |
| Smiles | C[C@H]1[C@H]2[C@@H](C[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4C=C(C(=O)C5(C)C)O)C)C)C)O[C@@H](CC1=O)C(C)(C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cucurbita Maxima (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurroa (Plant) Rel Props:Reference:The Ayurvedic Pharmacopoeia of India Part-1 Volume-9