(6R)-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,18R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-18-hydroxy-7,7,12,16-tetramethyl-14-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one
PubChem CID: 101618898
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 295.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CC3CCC45CC46CCC(CC4CCCCC4CC4CCCCC4)CC6CCC5C3C2)CC1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@@][C@H]C6C)C))CC[C@@H][C@@]6C7)[C@H]O)C[C@][C@@]6C)C[C@@H][C@@H]5[C@@H]CCC=O)CC)C)))))C)))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))))C))))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 65.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CC3CCC45CC46CCC(OC4OCCCC4OC4CCCCO4)CC6CCC5C3C2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (6R)-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,18R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-18-hydroxy-7,7,12,16-tetramethyl-14-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C47H78O18 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CC3CCC45CC46CCC(OC4OCCCC4OC4CCCCO4)CC6CCC5C3C2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FJMIDXCZQPQKPL-XYKMCVLMSA-N |
| Fcsp3 | 0.9787234042553192 |
| Logs | -2.886 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.099 |
| Synonyms | curculigo saponin e, curculigosaponin e |
| Functional Groups | CC(C)=O, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | (6R)-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,18R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-18-hydroxy-7,7,12,16-tetramethyl-14-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 930.519 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 930.519 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 931.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.221162600000005 |
| Inchi | InChI=1S/C47H78O18/c1-20(2)22(50)9-8-21(3)31-24(61-40-37(58)32(53)23(51)18-60-40)14-44(6)28-11-10-27-43(4,5)30(12-13-46(27)19-47(28,46)29(52)15-45(31,44)7)64-42-39(36(57)34(55)26(17-49)63-42)65-41-38(59)35(56)33(54)25(16-48)62-41/h20-21,23-42,48-49,51-59H,8-19H2,1-7H3/t21-,23+,24+,25-,26-,27+,28+,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40+,41+,42+,44+,45-,46-,47+/m1/s1 |
| Smiles | C[C@H](CCC(=O)C(C)C)[C@H]1[C@H](C[C@@]2([C@@]1(C[C@H]([C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O |
| Nring | 8.0 |
| 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 Curculigo Orchioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Curculigo Pilosa (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Curculigo Recurvata (Plant) Rel Props:Reference: