arvenin III
PubChem CID: 21579640
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| Compound Synonyms | arvenin III, 65597-45-7, 19-Norlanosta-5,23-diene-3,11,22-trione, 2-(beta-D-glucopyranosyloxy)-16,20,25-trihydroxy-9-methyl-, (2beta,9beta,10alpha,16alpha,23E)-, CHEMBL538201, MEGxp0_000823, DTXSID201107003, AKOS040734579, FS-8409, NCGC00385061-01, NS00094078, (2I(2),9I(2),10I+/-,16I+/-,23E)-2-(I(2)-D-Glucopyranosyloxy)-16,20,25-trihydroxy-9-methyl-19-norlanosta-5,23-diene-3,11,22-trione, NCGC00385061-01_C36H54O12_Estr-5-ene-3,11-dione, 17-[(1R,3E)-1,5-dihydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-2-(beta-D-glucopyranosyloxy)-16-hydroxy-4,4,9,14-tetramethyl-, (2beta,9beta,10alpha,16alpha,17beta)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC3C4CCCC4CC(C)C3C2CC1CC1CCCCC1 |
| Np Classifier Class | Cucurbitane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]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)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2CCC3C4CCCC4CC(O)C3C2CC1OC1CCCCO1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H54O12 |
| Scaffold Graph Node Bond Level | O=C1CC2=CCC3C4CCCC4CC(=O)C3C2CC1OC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GOWXUGYRPHOTEQ-QYNXQQORSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8055555555555556 |
| Rotatable Bond Count | 7.0 |
| Synonyms | arvenin iii, arvenine iii |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C(C)=O, CC(C)=O, CC=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | arvenin III |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 678.362 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 678.362 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 678.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.882759200000002 |
| Inchi | InChI=1S/C36H54O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,11-12,18-22,25-28,30,37-38,41-43,45-46H,10,13-16H2,1-8H3/b12-11+/t18-,19-,20+,21-,22+,25-,26+,27-,28+,30-,33+,34-,35+,36+/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@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)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 Anagallis Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Luffa Operculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Phyllanthus Tenellus (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurroa (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 5. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all