Carpusin
PubChem CID: 134369
Connections displayed (default: 10).
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| Compound Synonyms | Marsupsin, carpusin, 83889-80-9, Marsuosin, CHEBI:66680, 2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-4-methoxy-1-benzofuran-3-one, 2,6-dihydroxy-2-(4-hydroxybenzyl)-4-methoxy-1-benzofuran-3(2H)-one, (-)-2,6-dihydroxy-2-((4-hydroxyphenyl)methyl)-4-methoxy-3(2H)-benzofuranone, 3(2H)-Benzofuranone, 2,6-dihydroxy-2-((4-hydroxyphenyl)methyl)-4-methoxy-, (-)-, Carasinaurone, CHEMBL512396, SCHEMBL4688877, DTXSID601004019, LMPK12130076, Q27135300, 2,6-Dihydroxy-2-[(4-hydroxyphenyl)methyl]-4-methoxy-1-benzofuran-3(2H)-one, 87582-99-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(CC2CCCCC2)CC2CCCCC21 |
| Np Classifier Class | Aurones |
| Deep Smiles | COcccO)ccc6C=O)CO5)O)Ccccccc6))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Aurone flavonoids |
| Scaffold Graph Node Level | OC1C(CC2CCCCC2)OC2CCCCC21 |
| Classyfire Subclass | Auronols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-4-methoxy-1-benzofuran-3-one |
| Prediction Hob | 1.0 |
| Class | Aurone flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Auronols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O6 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OC1Cc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQTGAKWQIFFPQX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1875 |
| Logs | -4.481 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.004 |
| Synonyms | (-)-2,6-Dihydroxy-2-((4-hydroxyphenyl)methyl)-4-methoxy-3(2H)-benzofuranone, Carpusin, Marsupsin, carpusin, marsupsin |
| Esol Class | Soluble |
| Functional Groups | CC1(O)OccC1=O, cO, cOC |
| Compound Name | Carpusin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 302.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.1545847636363638 |
| Inchi | InChI=1S/C16H14O6/c1-21-12-6-11(18)7-13-14(12)15(19)16(20,22-13)8-9-2-4-10(17)5-3-9/h2-7,17-18,20H,8H2,1H3 |
| Smiles | COC1=CC(=CC2=C1C(=O)C(O2)(CC3=CC=C(C=C3)O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Auronols |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pterocarpus Marsupium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rheum Australe (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rheum Emodi (Plant) Rel Props:Source_db:npass_chem_all