Araloside B
PubChem CID: 101600059
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| Compound Synonyms | Araloside B, 7518-23-2, (2S,3S,4R,5R,6R)-6-(((3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3,4-bis(((2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy)-5-hydroxyoxane-2-carboxylic acid, (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-bis[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy]-5-hydroxyoxane-2-carboxylic acid, DTXSID601318307 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 351.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCC(CC6CCCC6)C(CC6CCCC6)C5)CC4CCC3C1CC2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@@H]O[C@H][C@@H][C@H]5O))O))O[C@@H][C@@H]O)[C@@H]O[C@@H][C@H]6O[C@@H]O[C@H][C@@H][C@H]5O))O))CO)))))))C=O)O))))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@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))C |
| Heavy Atom Count | 74.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CC(OC6CCCO6)C(OC6CCCO6)CO5)CC4CCC3C1CC2 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2090.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-bis[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy]-5-hydroxyoxane-2-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C52H82O22 |
| Scaffold Graph Node Bond Level | O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CC(OC6CCCO6)C(OC6CCCO6)CO5)CC4CCC3C1CC2 |
| Inchi Key | GNGCEHDGLXJQOH-VCGCRSQZSA-N |
| Rotatable Bond Count | 13.0 |
| Synonyms | araloside b |
| Functional Groups | CC(=O)O, CC(=O)O[C@@H](C)OC, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | Araloside B |
| Exact Mass | 1058.53 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1058.53 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1059.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C52H82O22/c1-47(2)14-16-52(46(66)74-44-36(62)33(59)30(56)24(19-53)69-44)17-15-50(6)22(23(52)18-47)8-9-28-49(5)12-11-29(48(3,4)27(49)10-13-51(28,50)7)70-45-37(63)38(71-42-34(60)31(57)25(20-54)67-42)39(40(73-45)41(64)65)72-43-35(61)32(58)26(21-55)68-43/h8,23-40,42-45,53-63H,9-21H2,1-7H3,(H,64,65)/t23-,24+,25-,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38+,39-,40-,42-,43-,44-,45+,49-,50+,51+,52-/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@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)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 Aralia Cachemirica (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042114