Agathic Acid
PubChem CID: 6436877
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| Compound Synonyms | Agathic acid, 640-28-8, agathicacid, Labda-8(17),13-diene-15,19-dioic acid, (1S,4aR,5S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid, Agathenic acid, Labda-8(20)-13-diene-15,19-dioic acid, (E)-, (1R,4AS,5R,8as)-5-((3E)-4-carboxy-3-methylbut-3-en-1-yl)-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate, (1R,4AS,5R,8as)-5-[(3E)-4-carboxy-3-methylbut-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate, (1S,4aR,5S,8aR)-5-((E)-4-carboxy-3-methylbut-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid, 1-Naphthalenecarboxylic acid, 5-(4-carboxy-3-methyl-3-butenyl)decahydro-1,4a-dimethyl-6-methylene-, [1S-[1.alpha.,4a.alpha.,5.alpha.(E),8a.beta.]]-, CHEMBL457162, (1R,4aS,5R,8aS)-5-((E)-4-carboxy-3-methylbut-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid, (1R,4aS,5R,8aS)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid, AKOS040750189, 1-Naphthalenecarboxylic acid, 5-(4-carboxy-3-methyl-3-butenyl)decahydro-1,4a-dimethyl-6-methylene-, (1S-(1alpha,4aalpha,5alpha(E),8abeta))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Labdane diterpenoids, Norlabdane diterpenoids |
| Deep Smiles | OC=O)/C=C/CC[C@H]C=C)CC[C@@H][C@]6C)CCC[C@]6C)C=O)O))))))))))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,4aR,5S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H30O4 |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCCC2C1 |
| Inchi Key | QYCOHMYDSOZCQD-GWEOMKHGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | agathic acid, dehydropinifolic acid, labda-8(17),13-diene-15,19-dioic acid |
| Esol Class | Moderately soluble |
| Functional Groups | C/C(C)=C/C(=O)O, C=C(C)C, CC(=O)O |
| Compound Name | Agathic Acid |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H30O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h12,15-16H,2,5-11H2,1,3-4H3,(H,21,22)(H,23,24)/b13-12+/t15-,16+,19+,20-/m0/s1 |
| Smiles | C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Erigeron Trilobus (Plant) Rel Props:Reference:ISBN:9788172362133 - 2. Outgoing r'ship
FOUND_INto/from Hymenaea Courbaril (Plant) Rel Props:Reference:ISBN:9788172362300 - 3. Outgoing r'ship
FOUND_INto/from Pinus Sylvestris (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729