(1S,2S,4aR,4bR,7S,8aR,10aR)-2-[(2S,3S)-3-[(2R)-2-hydroxy-4-methylpent-3-enyl]-3-methyloxiran-2-yl]-4b,8,8,10a-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one
PubChem CID: 101634402
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2(C1)C(C1CC1)CCC1C3CCC(CC4CCCCC4)CC3CCC12 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@@H][C@]6COC=O)C5)))))[C@@H]O[C@@]3C)C[C@H]C=CC)C)))O))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2(CO1)C(C1CO1)CCC1C3CCC(OC4CCCCO4)CC3CCC12 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1S,2S,4aR,4bR,7S,8aR,10aR)-2-[(2S,3S)-3-[(2R)-2-hydroxy-4-methylpent-3-enyl]-3-methyloxiran-2-yl]-4b,8,8,10a-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H58O10 |
| Scaffold Graph Node Bond Level | O=C1CC2(CO1)C(C1CO1)CCC1C3CCC(OC4CCCCO4)CC3CCC12 |
| Inchi Key | KPOSIVPPNIGLFV-UCQSOQHXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | saponin h |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=CC, CO, COC(C)=O, CO[C@@H](C)OC, C[C@]1(C)O[C@H]1C |
| Compound Name | (1S,2S,4aR,4bR,7S,8aR,10aR)-2-[(2S,3S)-3-[(2R)-2-hydroxy-4-methylpent-3-enyl]-3-methyloxiran-2-yl]-4b,8,8,10a-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one |
| Exact Mass | 650.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.403 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 650.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C36H58O10/c1-19(2)14-20(38)15-35(7)30(46-35)21-8-9-24-33(5)12-11-25(45-31-29(42)28(41)27(40)22(17-37)44-31)32(3,4)23(33)10-13-34(24,6)36(21)16-26(39)43-18-36/h14,20-25,27-31,37-38,40-42H,8-13,15-18H2,1-7H3/t20-,21+,22+,23-,24+,25-,27+,28-,29+,30-,31-,33-,34+,35-,36-/m0/s1 |
| Smiles | CC(=C[C@@H](C[C@]1([C@@H](O1)[C@H]2CC[C@@H]3[C@]4(CC[C@@H](C([C@@H]4CC[C@]3([C@]25CC(=O)OC5)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C |
| 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 Hovenia Dulcis (Plant) Rel Props:Reference:ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Paris Polyphylla (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18575349