Sphondin
PubChem CID: 108104
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| Compound Synonyms | Sphondin, 483-66-9, Sfondin, 6-Methoxyfuro[2,3-h]chromen-2-one, 6-Methoxy-2H-furo[2,3-H]chromen-2-one, 6-Methoxyangelicin, 2H-Furo(2,3-h)-1-benzopyran-2-one, 6-methoxy-, CHEBI:81486, HSDB 8482, DTXSID20197481, 6-Methoxy-2H-furo(2,3-h)-1-benzopyran-2-one, 6-Methoxyfuro(2,3-h)chromen-2-one, 6-Methoxy-2H-furo(2,3-H)chromen-2-one, 6-Methoxy-2H-furo[2,3-h]-1-benzopyran-2-one, 2H-Furo[2,3-h]-1-benzopyran-2-one, 6-methoxy-, Spectrum_000598, SpecPlus_000144, Spectrum2_001759, Spectrum3_001238, Spectrum4_001600, Spectrum5_000320, BSPBio_002716, KBioGR_002220, KBioSS_001078, SPECTRUM300005, MLS000574845, DivK1c_006240, SPBio_001898, SCHEMBL9794931, CHEMBL1452868, KBio1_001184, KBio2_001078, KBio2_003646, KBio2_006214, KBio3_002216, DTXCID30119972, HMS2218E05, HMS3340O03, JL77897DL4, HY-N2429, CCG-38810, STK691970, AKOS000277842, SDCCGMLS-0066509.P001, NCGC00095567-01, NCGC00095567-02, NCGC00178511-01, AC-34341, BS-17366, DA-77977, SMR000156215, CS-0022643, NS00094651, 6-Methoxy-2H-furo[2,3-H]chromen-2-one #, VU0243951-5, D70767, SR-01000711830, SR-01000711830-2, BRD-K33260002-001-02-0, BRD-K33260002-001-06-1, Q27155414 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCC3C2C1 |
| Np Classifier Class | Furocoumarins |
| Deep Smiles | COcccccc=O)oc6cc%10occ5 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Sphondin is a member of the class of compounds known as angular furanocoumarins. Angular furanocoumarins are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. Sphondin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Sphondin can be found in parsnip, which makes sphondin a potential biomarker for the consumption of this food product. Sphondin is a non-carcinogenic (not listed by IARC) potentially toxic compound. The furocoumarin 8-methoxypsoralen is carcinogenic to humans, and possibly 5-methoxypsoralen as well (L135). There is some evidence from mouse studies that other furocoumarins are carcinogenic when combined with exposure to UVA radiation (A15105). The SKLM regards the additional risk of skin cancer arising from the consumption of typical quantities of furocoumarin-containing foods, which remain significantly below the range of phototoxic doses, as insignificant. However, the consumption of phototoxic quantities cannot be ruled out for certain foods, particularly celery and parsnips, that may lead to significant increases in furocoumarin concentrations, depending on the storage, processing and production conditions (L2157) Furocoumarin photochemotherapy is known to induce a number of side-effects including erythema, edema, hyperpigmentation, and premature aging of skin. All photobiological effects of furocoumarins result from their photochemical reactions. Because many dietary or water soluble furocoumarins are strong inhibitors of cytochrome P450s, they will also cause adverse drug reactions when taken with other drugs. Cause of phototoxicity in patient with vitiligo (L579) (T3DB). |
| Scaffold Graph Node Level | OC1CCC2CCC3OCCC3C2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 325.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02545, Q99714, B2RXH2, Q16637, P00352, P15428, P08684, O94782, O89049, O75496, P43220, Q13148, Q9Y6L6, Q9NPD5, P27695, P04798 |
| Iupac Name | 6-methoxyfuro[2,3-h]chromen-2-one |
| Prediction Hob | 0.0 |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT483, NPT149, NPT48, NPT93, NPT94, NPT151, NPT109 |
| Xlogp | 2.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanocoumarins |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H8O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc3occc3c2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DLCJNIBLOSKIQW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0833333333333333 |
| Logs | -3.557 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.324 |
| Synonyms | 2H-Furo(2,3-h)-1-benzopyran-2-one, 6-methoxy-, 6-Methoxy-2H-furo(2,3-h)-1-benzopyran-2-one, 6-Methoxy-2H-furo[2,3-H]chromen-2-one, 6-Methoxyfuro[2,3-h]chromen-2-one, sphondin |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | Sphondin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 216.19 |
| 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 | -2.0873403999999995 |
| Inchi | InChI=1S/C12H8O4/c1-14-9-6-7-2-3-10(13)16-11(7)8-4-5-15-12(8)9/h2-6H,1H3 |
| Smiles | COC1=C2C(=C3C(=C1)C=CC(=O)O3)C=CO2 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Angular furanocoumarins |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
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FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Antidesma Membranaceum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/6228376 - 5. Outgoing r'ship
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FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
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