Archangelicine
PubChem CID: 5281371
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Archangelicin, Archangelicine, 2607-56-9, UNII-903ARG2Y81, 903ARG2Y81, MLS000574899, [(8S,9R)-8-[2-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate, 2-Butenoic acid, 2-methyl-, 8,9-dihydro-8-(1-methyl-1-((2-methyl-1-oxo-2-butenyl)oxy)ethyl)-2-oxo-2H-furo(2,3-h)-1-benzopyran-9-yl ester, (8S-(8alpha(Z),9alpha(Z)))-, SMR000156245, 2-BUTENOIC ACID, 2-METHYL-, (8S,9R)-8,9-DIHYDRO-8-(1-METHYL-1-(((2Z)-2-METHYL-1-OXO-2-BUTEN-1-YL)OXY)ETHYL)-2-OXO-2H-FURO(2,3-H)-1-BENZOPYRAN-9-YL ESTER, (2Z)-, CROTONIC ACID, 2-METHYL-, DIESTER WITH 8,9-DIHYDRO-9-HYDROXY-8-(1-HYDROXY-1-METHYLETHYL)-2H-FURO(2,3-H)-1-BENZOPYRAN-2-ONE, STEREOISOMER, CHEMBL1426896, SCHEMBL12236577, BDBM42568, cid_5281371, REGID_for_CID_5281371, DTXSID801100736, HMS2227F18, AKOS040735185, NCGC00247544-01, HY-126754, CS-0107104, Q27271273, (8S,9R)-8,9-Dihydro-8-[1-methyl-1-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]ethyl]-2-oxo-2H-furo[2,3-h]-1-benzopyran-9-yl (2Z)-2-methyl-2-butenoate, (Z)-2-methyl-2-butenoic acid [(8S,9R)-8-[2-[(Z)-2-methyl-1-oxobut-2-enoxy]propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h][1]benzopyran-9-yl] ester, (Z)-2-methylbut-2-enoic acid [(8S,9R)-2-keto-8-[1-methyl-1-[(Z)-2-methylbut-2-enoyl]oxy-ethyl]-8,9-dihydrofuro[2,3-h]chromen-9-yl] ester, [(8S,9R)-8-[2-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl]-2-oxidanylidene-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate, 2-BUTENOIC ACID, 2-METHYL-, 8,9-DIHYDRO-8-(1-METHYL-1-((2-METHYL-1-OXO-2-BUTENYL)OXY)ETHYL)-2-OXO-2H-FURO(2,3-H)-1-BENZOPYRAN-9-YL ESTER, (8S-(8.ALPHA.(Z),9.ALPHA.(Z)))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCC3C2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | C/C=CC=O)O[C@@H]ccO[C@@H]5COC=O)/C=CC))/C))))C)C))))cccc6oc=O)cc6)))))))))))))/C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCC3OCCC3C2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 835.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(8S,9R)-8-[2-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H26O7 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc3c(c2o1)CCO3 |
| Inchi Key | RVGGCRQPGKFZDS-AKRYRNCVSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | archangelicin |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, c=O, cOC, coc |
| Compound Name | Archangelicine |
| Exact Mass | 426.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 426.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H26O7/c1-7-13(3)22(26)30-20-18-16(11-9-15-10-12-17(25)29-19(15)18)28-21(20)24(5,6)31-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)/C(=C\C)/C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15634612