Arvenin I
PubChem CID: 6441104
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| Compound Synonyms | Arvenin I, 65247-27-0, Cucurbitacin B 2-O-beta-D-glucoside, [(E,6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-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]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate, 19-Norlanosta-5,23-diene-3,11,22-trione, 25-(acetyloxy)-2-(beta-D-glucophranosyloxy)-16,20-dihydroxy-9-methyl-, (2beta, 9beta, 10apha, 16alpha,23E)-, ((E,6R)-6-hydroxy-6-((2S,8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-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)phenanthren-17-yl)-2-methyl-5-oxohept-3-en-2-yl) acetate, CHEMBL540114, CHEBI:230752, HY-N6579, AKOS040760354, FS-7536, DA-62531, CS-0034275, NS00094076 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 217.0 |
| Hydrogen Bond Donor Count | 6.0 |
| 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@]C)C=O)C[C@][C@@][C@@H]6CC=C%10CC%14=O))C)C))))))C)C[C@H][C@@H]5[C@]C=O)/C=C/COC=O)C)))C)C)))))O)C)))O))))C)))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2CCC3C4CCCC4CC(O)C3C2CC1OC1CCCCO1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(E,6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-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]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H56O13 |
| Scaffold Graph Node Bond Level | O=C1CC2=CCC3C4CCCC4CC(=O)C3C2CC1OC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PQOVWWZVVIGRPP-BBANTJNRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7894736842105263 |
| Rotatable Bond Count | 9.0 |
| Synonyms | 2-o-glucoside of cucurbitacin b, arvenin i |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C(C)=O, CC(C)=O, CC=C(C)C, CO, COC(C)=O, CO[C@@H](C)OC |
| Compound Name | Arvenin I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 720.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.372 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 720.8 |
| 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 | -4.370488600000002 |
| Inchi | InChI=1S/C38H56O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-13,20-24,27-30,32,39,41,44-46,48H,11,14-17H2,1-9H3/b13-12+/t20-,21-,22+,23-,24+,27-,28+,29-,30+,32-,35+,36-,37+,38+/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]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)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:Reference:ISBN:9788172360481; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Citrullus Colocynthis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurroa (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075