Spicatanoic Acid
PubChem CID: 45482811
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| Compound Synonyms | Spicatanoic acid, (E)-3-((1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)prop-2-enoic acid, (E)-3-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]prop-2-enoic acid, CHEMBL573722 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Deep Smiles | OC=O)/C=C/[C@H]C=CC=O)[C@@H][C@]6C)CCCC6C)C)))))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCC2CCCCC12 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E)-3-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H24O3 |
| Scaffold Graph Node Bond Level | O=C1C=CCC2CCCCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VJFQWFRGXBGQMI-ZPOPHIPLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6470588235294118 |
| Logs | -3.565 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.107 |
| Synonyms | spicatanoic acid |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C(=O)O, CC(C)=CC(C)=O |
| Compound Name | Spicatanoic Acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 276.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6328312 |
| Inchi | InChI=1S/C17H24O3/c1-11-10-13(18)15-16(2,3)8-5-9-17(15,4)12(11)6-7-14(19)20/h6-7,10,12,15H,5,8-9H2,1-4H3,(H,19,20)/b7-6+/t12-,15-,17+/m0/s1 |
| Smiles | CC1=CC(=O)[C@@H]2[C@@]([C@H]1/C=C/C(=O)O)(CCCC2(C)C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Acer Spicatum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Hedychium Coccineum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Hedychium Ellipticum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Hedychium Forrestii (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Hedychium Gardnerianum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Hedychium Glaucum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Hedychium Gracile (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Hedychium Longicornutum (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Hedychium Marginatum (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Hedychium Spicatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Hedychium Villosum (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Hedychium Yunnanense (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Myriophyllum Spicatum (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Stachyphrynium Spicatum (Plant) Rel Props:Reference: