Toralactone
PubChem CID: 5321980
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| Compound Synonyms | Toralactone, 41743-74-2, 9,10-dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one, 9,10-dihydroxy-7-methoxy-3-methyl-1H-benzo[g]isochromen-1-one, CHEBI:78029, DTXSID20194576, 9,10-Dihydroxy-7-methoxy-3-methyl-1H-naphtho(2,3-c)pyran-1-one, 9,10-Dihydroxy-7-methoxy-3-methyl-1H-naphtho[2,3-c]pyran-1-one, 9CI, 9,10-dihydroxy-7-methoxy-3-methylbenzo(g)isochromen-1-one, 9,10-dihydroxy-7-methoxy-3-methyl-1H-benzo(g)isochromen-1-one, 9,10-Dihydroxy-7-methoxy-3-methyl-1H-naphtho(2,3-c)pyran-1-one, 9ci, CHEMBL4457748, DTXCID60117067, BCP33543, AKOS040763649, DA-68269, C17673, G17114, 1,10-Dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-9-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC3CCCCC3CC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | COcccccccC)oc=O)c6cc%10cc%14)O)))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Naphthopyrans |
| Description | Isolated from seeds of Cassia tora (charota). Toralactone is found in coffee and coffee products, herbs and spices, and pulses. |
| Scaffold Graph Node Level | OC1OCCC2CC3CCCCC3CC21 |
| Classyfire Subclass | Naphthopyranones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,10-dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one |
| Prediction Hob | 1.0 |
| Class | Naphthopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Naphthopyranones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O5 |
| Scaffold Graph Node Bond Level | O=c1occc2cc3ccccc3cc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WEHXAEGTVPWKDY-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1333333333333333 |
| Logs | -3.526 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 2.349 |
| Synonyms | 9,10-Dihydroxy-7-methoxy-3-methyl-1H-naphtho(2,3-c)pyran-1-one, 9,10-Dihydroxy-7-methoxy-3-methyl-1H-naphtho[2,3-c]pyran-1-one, 9CI, 9,10-Dihydroxy-7-methoxy-3-methyl-1H-naphtho[2,3-c]pyran-1-one, 9ci, toralactone |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Toralactone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 272.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.3596871999999998 |
| Inchi | InChI=1S/C15H12O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h3-6,16-17H,1-2H3 |
| Smiles | CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Naphthopyranones |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Cassia Tora (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Senna Obtusifolia (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042138 - 4. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all