Obliquin
PubChem CID: 6708593
Connections displayed (default: 10).
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| Compound Synonyms | OBLIQUIN, 16167-05-8, (2S)-2-prop-1-en-2-yl-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one, (2S)-2-prop-1-en-2-yl-2,3-dihydropyrano(2,3-g)(1,4)benzodioxin-7-one, KBio2_006211, Spectrum_000595, SpecPlus_000178, Spectrum2_000348, Spectrum3_000100, Spectrum4_001382, Spectrum5_000084, BSPBio_001660, KBioGR_001704, KBioSS_001075, SPECTRUM100540, DivK1c_006274, SPBio_000415, CHEMBL3039091, SCHEMBL12062102, KBio1_001218, KBio2_001075, KBio2_003643, KBio3_000760, CHEBI:113544, CCG-38623, SDCCGMLS-0066301.P001, SR-05000002491, SR-05000002491-1, BRD-K88954184-001-03-0, Q27194436, (2S)-2-(1-methylethenyl)-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one, (S)-2,3-Dihydro-2-(1-methylethenyl)-7H-pyrano[2,3-g]-1,4-benzodioxin-7-one |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q9Y6L6, Q9NPD5 |
| Iupac Name | (2S)-2-prop-1-en-2-yl-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C14H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DUECABXXAMFFBH-CYBMUJFWSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -4.006 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.687 |
| Compound Name | Obliquin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 244.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.480636311111111 |
| Inchi | InChI=1S/C14H12O4/c1-8(2)13-7-16-11-6-10-9(5-12(11)17-13)3-4-14(15)18-10/h3-6,13H,1,7H2,2H3/t13-/m1/s1 |
| Smiles | CC(=C)[C@H]1COC2=C(O1)C=C3C=CC(=O)OC3=C2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angiopteris Evecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Byrsonima Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cassipourea Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Crotalaria Madurensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hibiscus Abelmoschus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Leontopodium Alpinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Lomatia Silaifolia (Plant) Rel Props:Source_db:npass_chem_all