(-)-Praeruptorin B
PubChem CID: 10251869
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (-)-Praeruptorin B, (-)-Anomalin, Anomalin, 4970-26-7, [(9R,10R)-8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate, (-)-Anomalin (Standard), MLS000574876, CHEMBL1610853, HY-N0947R, HMS2198A05, HY-N0947, REGID_for_CID_10251869, AKOS040760645, DA-59398, SMR000156222, CS-0016081 |
|---|---|
| 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 | CC1CCC2CCC3CCCCC3C2C1 |
| Np Classifier Class | Pyranocoumarins |
| Deep Smiles | C/C=CC=O)O[C@@H]cccccc6oc=O)cc6))))))))OC[C@@H]6OC=O)/C=CC))/C)))))C)C))))))))/C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCC3OCCCC3C2O1 |
| Classyfire Subclass | Pyranocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 835.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P02545, P42858, Q16637, P51450, P02791, P00811, P04062, Q16236, P84022, O75496, Q99700, P43220, P63092, Q9NUW8, O75874, Q03431 |
| Iupac Name | [(9R,10R)-8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT483, NPT1197, NPT93 |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H26O7 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc3c(c2o1)CCCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PNTWXEIQXBRCPS-IOWUNYDSSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.375 |
| Logs | -3.802 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.895 |
| Synonyms | anomalin |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, c=O, cOC, coc |
| Compound Name | (-)-Praeruptorin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 426.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 426.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.996292677419356 |
| Inchi | InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(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](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)/C(=C\C)/C |
| Nring | 3.0 |
| 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 Anomala (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Taiwaniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Levisticum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ligusticum Elatum (Plant) Rel Props:Reference:ISBN:9788187748090 - 5. Outgoing r'ship
FOUND_INto/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Selinum Vaginatum (Plant) Rel Props:Reference:ISBN:9788185042084 - 7. Outgoing r'ship
FOUND_INto/from Selinum Wallichianum (Plant) Rel Props:Reference:ISBN:9781514271186; ISBN:9788185042114