(1R,2S,3S,4S,5S,12S)-12-hydroxy-4-methyl-13-methylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[10.2.1.01,9.03,8]pentadeca-6,8-diene-2,4-dicarboxylic acid
PubChem CID: 101288416
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC23CC1CCC2C1CCC(CC2CCCCC2)CC1C3 |
| Np Classifier Class | Gibberellins, Secokaurane diterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]C=CC=C[C@][C@H][C@@H]5[C@]9C)C=O)O))))C=O)O)))CC=C)[C@@]C5)CC7))O)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CC1CCC2C1CCC(OC2CCCCO2)CC1C3 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,3S,4S,5S,12S)-12-hydroxy-4-methyl-13-methylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[10.2.1.01,9.03,8]pentadeca-6,8-diene-2,4-dicarboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H32O11 |
| Scaffold Graph Node Bond Level | C=C1CC23CC1CCC2=C1C=CC(OC2CCCCO2)CC1C3 |
| Inchi Key | TYTGYUGSOKXRLP-XRWXVWKUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2-o-β-glucosylgibberellenic acid |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CC(C)=C(C)C=CC, CO, CO[C@@H](C)OC |
| Compound Name | (1R,2S,3S,4S,5S,12S)-12-hydroxy-4-methyl-13-methylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[10.2.1.01,9.03,8]pentadeca-6,8-diene-2,4-dicarboxylic acid |
| Exact Mass | 508.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 508.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C25H32O11/c1-10-7-24-9-25(10,34)6-5-12(24)11-3-4-14(23(2,22(32)33)15(11)16(24)20(30)31)36-21-19(29)18(28)17(27)13(8-26)35-21/h3-4,13-19,21,26-29,34H,1,5-9H2,2H3,(H,30,31)(H,32,33)/t13-,14+,15-,16-,17-,18+,19-,21+,23-,24+,25+/m1/s1 |
| Smiles | C[C@]1([C@H](C=CC2=C3CC[C@@]4(C[C@]3(CC4=C)[C@H]([C@@H]21)C(=O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Reference:ISBN:9788172361150