(6R)-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,18R)-6,18-dihydroxy-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: 101618895
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CC3CCC45CC46CCCCC6CCC5C3C2)CC1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | CCC=O)CC[C@H][C@H][C@@H]O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O))))))C[C@@][C@]5C)C[C@@H]O)[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C)))))C |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CC3CCC45CC46CCCCC6CCC5C3C2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (6R)-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,18R)-6,18-dihydroxy-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 | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H58O8 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CC3CCC45CC46CCCCC6CCC5C3C2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DMOJARJGPBYTOF-UONXQXKBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9714285714285714 |
| Logs | -4.083 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.863 |
| Synonyms | curculigo saponin b, curculigosaponin b |
| Esol Class | Moderately soluble |
| 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)-6,18-dihydroxy-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 | 606.413 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.413 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 606.8 |
| 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 |
| Esol | -5.616314200000003 |
| Inchi | InChI=1S/C35H58O8/c1-18(2)20(36)9-8-19(3)27-22(43-30-29(41)28(40)21(37)16-42-30)14-32(6)24-11-10-23-31(4,5)25(38)12-13-34(23)17-35(24,34)26(39)15-33(27,32)7/h18-19,21-30,37-41H,8-17H2,1-7H3/t19-,21+,22+,23+,24+,25+,26-,27+,28+,29-,30+,32+,33-,34-,35+/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)O)C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O |
| 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 Curculigo Orchioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all