Dihydroartemisinic acid
PubChem CID: 11020893
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| Compound Synonyms | dihydroartemisinic acid, 85031-59-0, Dihydro-artmisinic acid, (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic Acid, dihydroarteannuic acid, (-)-dihydroartemisinic acid, CHEBI:144078, (R)-2-((1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl)propanoic acid, Dihydroqinghao acid, Dihydroarteannuate, (2R)-2-((1R)-4b,7-Dimethyl-1,2,3,4,4abeta,5,6,8abeta-octahydronaphthalen-1a-yl)propionate, (2R)-2-((1R)-4b,7-Dimethyl-1,2,3,4,4abeta,5,6,8abeta-octahydronaphthalen-1a-yl)propionic acid, (2R)-2-((1R)-4beta,7-Dimethyl-1,2,3,4,4abeta,5,6,8abeta-octahydronaphthalen-1alpha-yl)propionate, (2R)-2-((1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl)propanoic acid, (2R)-2-[(1R)-4b,7-Dimethyl-1,2,3,4,4abeta,5,6,8abeta-octahydronaphthalen-1a-yl]propionate, (2R)-2-[(1R)-4b,7-Dimethyl-1,2,3,4,4abeta,5,6,8abeta-octahydronaphthalen-1a-yl]propionic acid, (2R)-2-[(1R)-4beta,7-Dimethyl-1,2,3,4,4abeta,5,6,8abeta-octahydronaphthalen-1alpha-yl]propionate, (aR,1R,4R,4aS,8aS)-1,2,3,4,4a,5,6,8a-Octahydro-a,4,7-trimethyl-1-naphthaleneacetic Acid, Dihydroarteannuic Acid, Dihydroqinghao Acid, [1R-[1a(R*),4ss,4ass,8ass]]-1,2,3,4,4a,5,6,8a-Octahydro-a,4,7-trimethyl-1-naphthaleneacetic Acid, , Dihydroartemisinsaure, MFCD16876168, dihydro artemisinic acid, (-)-Dihydroartemisinate, SCHEMBL1446617, CHEMBL5192325, JYGAZEJXUVDYHI-DGTMBMJNSA-N, HY-N4106, s5237, ZB1878, AKOS027326558, CCG-266842, FD66762, AC-34787, DA-52541, DS-11979, CS-0032114, C76721, 2-(4,7-Dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl)propanoate, (2R)-2-[(1R)-4beta,7-Dimethyl-1,2,3,4,4abeta,5,6,8abeta-octahydronaphthalen-1alpha-yl]propionic acid, (R)-2-((1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl)propanoicacid, 813-723-9 |
|---|---|
| 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 | C1CCC2CCCCC2C1 |
| Np Classifier Class | Arteminisin, Cadinane sesquiterpenoids |
| Deep Smiles | OC=O)[C@@H][C@@H]CC[C@H][C@H][C@@H]6C=CC)CC6))))))C)))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | C1=CC2CCCCC2CC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JYGAZEJXUVDYHI-DGTMBMJNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -3.365 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.17 |
| Synonyms | dihydroartemisinic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CC(C)=CC |
| Compound Name | Dihydroartemisinic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| 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 |
| Esol | -3.6052009999999997 |
| Inchi | InChI=1S/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/t10-,11-,12+,13+,14+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)[C@@H](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 Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all