(4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-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: 6440629
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Justicisaponin I, 79162-16-6, (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-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, (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-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, Olean-12-en-28-oic acid, 3-((4-O-(3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)-beta-D-glucopyranosyl)oxy)-, (3beta)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@]CC6C)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]6OC=O)/C=C/cccccc6)OC)))O))))))))))O))O |
| Heavy Atom Count | 57.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-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 | 7.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C46H66O11 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCC(OC2CCC3C(CCC4C5CCC6CCCCC6C5=CCC34)C2)OC1 |
| Inchi Key | FCPLRYADJZOOHV-DCOKIVPXSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | justicisaponin i, justicisaponin-i |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, CO[C@@H](C)OC, c/C=C/C(=O)OC, cO, cOC |
| Compound Name | (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-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 | 794.461 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 794.461 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 795.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C46H66O11/c1-41(2)19-21-46(40(52)53)22-20-44(6)27(28(46)24-41)11-13-33-43(5)17-16-34(42(3,4)32(43)15-18-45(33,44)7)56-39-37(51)36(50)38(31(25-47)55-39)57-35(49)14-10-26-9-12-29(48)30(23-26)54-8/h9-12,14,23,28,31-34,36-39,47-48,50-51H,13,15-22,24-25H2,1-8H3,(H,52,53)/b14-10+/t28-,31-,32?,33-,34+,36-,37-,38-,39+,43+,44-,45-,46+/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C(C1CC[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)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Justicia Japonica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Justicia Procumbens (Plant) Rel Props:Reference:ISBN:9788185042114