(6R)-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,18R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,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-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,18-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one
PubChem CID: 101618899
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 315.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2CCCC(CC3CCC45CC46CCC4CCCC4C6CCC5C3)C2)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))))))))))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O)))))))O |
| Heavy Atom Count | 67.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2OC2CCOC(OC3CCC45CC46CCC4CCCC4C6CCC5C3)C2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1760.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (6R)-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,18R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,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-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,18-dihydroxy-7,7,12,16-tetramethyl-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 | C48H80O19 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCOC2OC2CCOC(OC3CCC45CC46CCC4CCCC4C6CCC5C3)C2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DXZISVXHJJAYRW-QXJINWSLSA-N |
| Fcsp3 | 0.9791666666666666 |
| Logs | -2.66 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.468 |
| Synonyms | curculigo saponin f, curculigosaponin f |
| Functional Groups | CC(C)=O, CO, CO[C@@H](C)OC |
| Compound Name | (6R)-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,18R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,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-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,18-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 960.529 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 960.529 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 961.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.297223800000006 |
| Inchi | InChI=1S/C48H80O19/c1-20(2)22(52)9-8-21(3)31-23(53)14-45(6)28-11-10-27-44(4,5)30(12-13-47(27)19-48(28,47)29(54)15-46(31,45)7)65-42-38(61)39(34(57)26(18-51)63-42)66-43-40(36(59)33(56)25(17-50)64-43)67-41-37(60)35(58)32(55)24(16-49)62-41/h20-21,23-43,49-51,53-61H,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+,43+,45+,46-,47-,48+/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[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)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