(1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-15-[(1S)-1-[(2S)-5,5-dimethyloxolan-2-yl]ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol
PubChem CID: 21606557
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC3C2CCC24CC25CCCCC5CCC34)C1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | OC[C@]C)[C@@H]O)CC[C@@][C@H]6CC[C@@H][C@@]6C7)CC[C@][C@@]6C)C[C@@H][C@@H]5[C@@H][C@@H]CCCO5)C)C)))))C)))O))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1COC(CC2CCC3C2CCC24CC25CCCCC5CCC34)C1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 857.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-15-[(1S)-1-[(2S)-5,5-dimethyloxolan-2-yl]ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O4 |
| Scaffold Graph Node Bond Level | C1COC(CC2CCC3C2CCC24CC25CCCCC5CCC34)C1 |
| Inchi Key | DFTJVPYGDNTPTD-XDRHZMJUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | thalicogenin |
| Esol Class | Poorly soluble |
| Functional Groups | CO, COC |
| Compound Name | (1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-15-[(1S)-1-[(2S)-5,5-dimethyloxolan-2-yl]ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol |
| Exact Mass | 474.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 474.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H50O4/c1-18(20-9-11-25(2,3)34-20)24-19(32)15-28(6)22-8-7-21-26(4,17-31)23(33)10-12-29(21)16-30(22,29)14-13-27(24,28)5/h18-24,31-33H,7-17H2,1-6H3/t18-,19+,20+,21+,22+,23+,24+,26+,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@H]([C@@H]1CCC(O1)(C)C)[C@H]2[C@H](C[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H]([C@@]6(C)CO)O)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 Thalictrum Minus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729