Arjunglucoside I
PubChem CID: 14658050
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| Compound Synonyms | arjunglucoside I, 62319-70-4, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate, 2alpha,3beta,19alpha,23-Tetrahydroxyolean-12-en-28-oic acid beta-D-glucopyranosyl ester, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate, CHEMBL446040, SCHEMBL21571937, HY-N8343, AKOS040761373, FS-8179, DA-61210, Arjunglucoside I, >=95% (LC/MS-ELSD), CS-0143342, NS00057484, (2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL (1S,4AR,6AS,6BR,8AR,9R,10R,11R,12AR,12BR,14BS)-1,10,11-TRIHYDROXY-9-(HYDROXYMETHYL)-2,2,6A,6B,9,12A-HEXAMETHYL-1,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLATE, 3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC=O)[C@]CCC[C@H][C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)C[C@H][C@@H][C@@]6C)CO)))O))O)))))))))))))O))C)C)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H58O11 |
| Scaffold Graph Node Bond Level | O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CMZFNIMQBCBHEX-APNSOIJXSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.63 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.969 |
| Synonyms | arjunglucoside i |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, CO[C@H](C)OC(C)=O |
| Compound Name | Arjunglucoside I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.398 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.398 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 666.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.339163800000003 |
| Inchi | InChI=1S/C36H58O11/c1-31(2)11-13-36(30(45)47-29-26(42)25(41)24(40)20(16-37)46-29)14-12-34(5)18(23(36)28(31)44)7-8-22-32(3)15-19(39)27(43)33(4,17-38)21(32)9-10-35(22,34)6/h7,19-29,37-44H,8-17H2,1-6H3/t19-,20-,21-,22-,23-,24-,25+,26-,27+,28+,29+,32+,33+,34-,35-,36+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C |
| Nring | 6.0 |
| 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 Alnus Nitida (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18717338 - 2. Outgoing r'ship
FOUND_INto/from Combretum Quadrangulare (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Prunella Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Terminalia Arjuna (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 6. Outgoing r'ship
FOUND_INto/from Terminalia Bellirica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 7. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all