Costic acid
PubChem CID: 6451579
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Costic acid, 3650-43-9, beta-Costic acid, Costus acid, UNII-6109CN8DDD, 6109CN8DDD, 2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid, Eudesma-4(14),11(13)-dien-12-oic acid, 2-Naphthaleneacetic acid, decahydro-4a-methyl-alpha,8-bis(methylene)-, (2R-(2alpha,4aalpha,8abeta))-, Cosstic acid, Costic acid, Costus acid, beta-Costicacid, -Costic acid, .BETA.-COSTIC ACID, CHEMBL486398, DTXSID50190001, CHEBI:196135, HY-N2927, AKOS032948521, FS-9811, FC141815, CS-0023540, Q27263263, 2-((2R,4aR,8aS)-4a-Methyl-8-methylenedecahydronaphthalen-2-yl)acrylic acid, 2-NAPHTHALENEACETIC ACID, 1,2.BETA.,3,4,4A,5,6,7,8,8A.BETA.-DECAHYDRO-4A.ALPHA.-METHYL-.ALPHA.,8-DIMETHYLENE-, 2-NAPHTHALENEACETIC ACID, 1,2beta,3,4,4A,5,6,7,8,8Abeta-DECAHYDRO-4Aalpha-METHYL-alpha,8-DIMETHYLENE-, 2-NAPHTHALENEACETIC ACID, DECAHYDRO-4A-METHYL-.ALPHA.,8-BIS(METHYLENE)-, (2R,4AR,8AS)-, 2-NAPHTHALENEACETIC ACID, DECAHYDRO-4A-METHYL-.ALPHA.,8-BIS(METHYLENE)-, (2R-(2.ALPHA.,4A.ALPHA.,8A.BETA.))-, 2-NAPHTHALENEACETIC ACID, DECAHYDRO-4A-METHYL-alpha,8-BIS(METHYLENE)-, (2R,4AR,8AS)- |
|---|---|
| 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 | CC1CCCC2CCCCC12 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | C=CCCC[C@][C@H]6C[C@@H]CC6))C=C)C=O)O))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CCCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | C=C1CCCC2CCCCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UJQGVDNQDFTTLZ-VNHYZAJKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.965 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.775 |
| Synonyms | costic acid |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=C(C)C(=O)O |
| Compound Name | Costic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.7628017999999996 |
| Inchi | InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h12-13H,1-2,4-9H2,3H3,(H,16,17)/t12-,13+,15-/m1/s1 |
| Smiles | C[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(=C)C(=O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Acer Caesium (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Likiangense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aframomum Melegueta (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dittrichia Graveolens (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Eupatorium Capillifolium (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ficus Mucuso (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Heracleum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Pulsatilla Cernua (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Rubus Niveus (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Reference:ISBN:9788172361792 - 12. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all