Deltoin
PubChem CID: 906525
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| Compound Synonyms | Deltoin, (-)-Deltoin, Marmesin tiglate, 19662-71-6, (-)-Sprengelianin, CHEBI:81122, H7ID2E493F, CHEMBL1443379, Deloin, UNII-H7ID2E493F, MLS002472894, DTXSID101318302, HMS2198O06, BDBM50492398, 2-[(2S)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate, SMR001397005, C17482, A813920, Q27155078, (E)-2-methyl-2-butenoic acid 2-[(2S)-7-oxo-2,3-dihydrofuro[3,2-g][1]benzopyran-2-yl]propan-2-yl ester, 2-[(2S)-7-oxidanylidene-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate, 2-BUTENOIC ACID, 2-METHYL-, 1-((2S)-2,3-DIHYDRO-7-OXO-7H-FURO(3,2-G)(1)BENZOPYRAN-2-YL)-1-METHYLETHYL ESTER, (2E)-, 2-BUTENOIC ACID, 2-METHYL-, 1-(2,3-DIHYDRO-7-OXO-7H-FURO(3,2-G)(1)BENZOPYRAN-2-YL)-1-METHYLETHYL ESTER, (S-(E))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins |
| Deep Smiles | C/C=C/C=O)OC[C@H]OccC5)cccc6)oc=O)cc6)))))))))))C)C))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q9Y468, P04637, Q96QE3, P84022, O89049, P43220, Q9NUW8, P22303, Q03431 |
| Iupac Name | 2-[(2S)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT864 |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H20O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3c(cc2o1)OCC3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HHNCJFKRMZDTHW-WQRDJFRPSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3684210526315789 |
| Logs | -4.136 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.031 |
| Synonyms | deltoin, sprengelianine |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C(=O)OC, c=O, cOC, coc |
| Compound Name | Deltoin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 328.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.173890133333334 |
| Inchi | InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)16-9-13-8-12-6-7-17(20)23-14(12)10-15(13)22-16/h5-8,10,16H,9H2,1-4H3/b11-5+/t16-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Heracleum Sprengelianum (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Peucedanum Japonicum (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Peucedanum Rubricaule (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 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 Zosima Absinthifolia (Plant) Rel Props:Reference:ISBN:9788185042053