Osajin
PubChem CID: 95168
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| Compound Synonyms | Osajin, 482-53-1, 3'-DEOXYPOMIFERIN, UNII-83R5N9X74B, 5'-O-DEMETHYLSCANDINONE, 5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one, 83R5N9X74B, OSAJIN [MI], NSC 21565, NSC-21565, CHEBI:7797, NSC21565, 4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 5-hydroxy-3-(p-hydroxyphenyl)-8,8-dimethyl-6-(3-methyl-2-butenyl)-, 4H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-4-ONE, 5-HYDROXY-3-(4-HYDROXYPHENYL)-8,8-DIMETHYL-6-(3-METHYL-2-BUTEN-1-YL)-, 4H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-4-ONE, 5-HYDROXY-3-(4-HYDROXYPHENYL)-8,8-DIMETHYL-6-(3-METHYL-2-BUTENYL)-, 4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 5-hydroxy-3-(p-hydroxyphenyl)-8,8-dimethyl-6-(3-methyl-2-butenyl)- (8CI), 4H,8H-BENZO(1,2-B:3,4-B)DIPYRAN-4-ONE, 5-HYDROXY-3-(P-HYDROXYPHENYL)-8,8-DIMETHYL-6-(3-METHYL-2-BUTENYL)-, 5-hydroxy-3-(3-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)-4H,8H-pyrano(2,3-h)chromen-4-one, 5-hydroxy-3-(3-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)-4H,8H-pyrano[2,3-h]chromen-4-one, 5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano(2,3-h)chromen-4-one, MFCD00076045, Spectrum_000234, SpecPlus_000197, OSAJIN [INCI], Spectrum2_000175, Spectrum3_000225, Spectrum4_001527, Spectrum5_000034, Oprea1_003228, Oprea1_066678, BSPBio_001869, KBioGR_001934, KBioSS_000714, SPECTRUM201595, MLS001049118, DivK1c_006293, SCHEMBL571689, SPBio_000069, CHEMBL238188, MEGxp0_001415, ACon1_002463, KBio1_001237, KBio2_000714, KBio2_003282, KBio2_005850, KBio3_001369, DTXSID10964028, DCTLJGWMHPGCOS-UHFFFAOYSA-N, HMS2269P11, EX-A4870, HY-N3125, BDBM50442397, CCG-38383, LMPK12050201, STK396323, Osajin, >=95% (LC/MS-ELSD), AKOS000546821, SDCCGMLS-0066875.P001, NCGC00095510-01, NCGC00095510-02, NCGC00095510-03, NCGC00169822-01, NCGC00169822-02, AC-36736, DA-66378, FO137893, MS-26916, SMR000386948, CS-0023313, NS00015839, G12205, SR-01000738732, SR-01000738732-2, BRD-K01836637-001-03-6, BRD-K01836637-001-12-7, Q27107586, B0005-142884, 4H,2-b:3,4-b']dipyran-4-one, 5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methyl-2-butenyl)-, 4H,2-b:3,4-b']dipyran-4-one, 5-hydroxy-3-(p-hydroxyphenyl)-8,8-dimethyl-6-(3-methyl-2-butenyl)-, 4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 5-hydroxy-3-(p-hydroxyphenyl)-8,8-dimethyl-6-(3-methyl-2-butenyl)-(8CI), 5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methyl-2-butenyl)-4H,8H-pyrano[2,3-f]chromen-4-one, 5-Hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, 5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-f]chromen-4-one, 5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-h]chromen-4-one, 5-Hydroxy-3-(p-hydroxyphenyl)-8,8-dimethyl-6-(3-methyl-3-butenyl)-4H,8H-benzo(1,2-b:3,4-b')dipyran-4-one, 3'-Deoxypomiferin |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2C3CCCCC3CCC12 |
| Np Classifier Class | Isoflavanones, Isoflavones |
| Deep Smiles | CC=CCccOCC)C)C=Cc6ccc%10O))c=O)cco6))cccccc6))O))))))))))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2C3CCCOC3CCC12 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q969S8, P02545, P42858, Q16637, P10636, P25779, P51450, P00352, P16050, P02791, P28482, Q03164, O75604, P04637, P10520, P10253, Q6W5P4, P08684, P06746, P04062, O75164, Q16236, O00167, Q96KQ7, Q9UIF8, Q9Y253, Q9UBT6, P84022, O94782, P11021, O75496, P17405, Q99700, P43220, P38398, Q13526, P01215, Q9NUW8, O75874, Q13148, n.a., P10481, Q9Y6L6, Q9NPD5, Q8WZA2, Q03431, O95398, P27695, P18031 |
| Iupac Name | 5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT483, NPT1197, NPT93, NPT51, NPT94, NPT792, NPT282, NPT45, NPT539, NPT60, NPT1416, NPT109, NPT59, NPT178 |
| Xlogp | 5.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H24O5 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2c3c(ccc12)OCC=C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DCTLJGWMHPGCOS-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.24 |
| Logs | -2.409 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.058 |
| Synonyms | osajin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Osajin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 404.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.744731066666667 |
| Inchi | InChI=1S/C25H24O5/c1-14(2)5-10-17-21(27)20-22(28)19(15-6-8-16(26)9-7-15)13-29-24(20)18-11-12-25(3,4)30-23(17)18/h5-9,11-13,26-27H,10H2,1-4H3 |
| Smiles | CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC=C(C=C4)O)C=CC(O2)(C)C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Derris Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172363178 - 3. Outgoing r'ship
FOUND_INto/from Euchresta Horsfieldii (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Flemingia Philippinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Maclura Pomifera (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17662606 - 7. Outgoing r'ship
FOUND_INto/from Rosa Roxburghii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all