(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 21609762
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O |
| Heavy Atom Count | 55.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H68O13 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CC(OC5CCCCO5)CCO4)CCC3C2C1 |
| Inchi Key | KZIQZLSHACGNHX-LOZDZRSSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | randianin, randianin (a haemolytic triterpenoid saponin) |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Exact Mass | 780.466 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 780.466 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 781.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C42H68O13/c1-37(2)14-16-42(36(50)51)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-35-32(49)33(29(46)24(20-44)53-35)55-34-31(48)30(47)28(45)23(19-43)52-34/h8,22-35,43-49H,9-20H2,1-7H3,(H,50,51)/t22-,23+,24+,25-,26+,27-,28+,29+,30-,31+,32+,33-,34-,35-,39-,40+,41+,42-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(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)O |
| 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 Aria Pallescens (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Catunaregam Spinosa (Plant) Rel Props:Reference:ISBN:9788172361792 - 3. Outgoing r'ship
FOUND_INto/from Cupressus Lusitanica (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Hesperocyparis Arizonica (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Hesperocyparis Goveniana (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Hesperocyparis Macrocarpa (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Hesperocyparis Nevadensis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Prunus Lusitanica (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Renealmia Alpinia (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Selaginella Apoda (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Selaginella Braunii (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Selaginella Bryopteris (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Selaginella Chrysocaulos (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Selaginella Davidii (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Selaginella Doederleinii (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Selaginella Involvens (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Selaginella Labordei (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Selaginella Moellendorffii (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Selaginella Monosperma (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Selaginella Omeiensis (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Selaginella Pulvinata (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Selaginella Radicata (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Selaginella Repanda (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Selaginella Rupestris (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Selaginella Sanguinolenta (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Selaginella Semicordata (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Selaginella Sinensis (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Selaginella Stauntoniana (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Selaginella Tamariscina (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Selaginella Uncinata (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Tamilnadia Uliginosa (Plant) Rel Props:Reference:ISBN:9788185042138