Grandiflorenic acid
PubChem CID: 12310340
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| Compound Synonyms | Grandiflorenic acid, 22338-67-6, kauradienoic acid, Kaura-9(11),16-dien-18-oic acid, Grandiflorensaure, CHEMBL608137, CHEBI:141130, HY-N3971, AKOS040744555, FS-9334, ent-kaura-9(11),16-dien-18-oic acid, CS-0024541, (4)-Kaura-9(11),16-dien-18-oic acid, (+)-Grandiflorenic acid, (5beta,8alpha,10alpha,13alpha)-kaura-9(11),16-dien-18-oic acid, (1S,4S,5R,9R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC23CCC4CCCCC4C2CCC1C3 |
| Np Classifier Class | Kaurane and Phyllocladane diterpenoids, Tetracyclic diterpenoids |
| Deep Smiles | C=CC[C@]C[C@H]5CC=C6[C@][C@H]CC%10))[C@@]C)CCC6)))C=O)O))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CCC4CCCCC4C2CCC1C3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4S,5R,9R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H28O2 |
| Scaffold Graph Node Bond Level | C=C1CC23CCC4CCCCC4C2=CCC1C3 |
| Inchi Key | RJIPNPHMQGDUBW-RFGKEDTNSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | grandiflorenic acid |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CC=C(C)C |
| Compound Name | Grandiflorenic acid |
| Exact Mass | 300.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 300.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h6,14-15H,1,4-5,7-12H2,2-3H3,(H,21,22)/t14-,15+,18-,19-,20-/m1/s1 |
| Smiles | C[C@@]12CCC[C@@]([C@H]1CC[C@]34C2=CC[C@H](C3)C(=C)C4)(C)C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Lactuca Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15787248