Pomiferin
PubChem CID: 4871
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| Compound Synonyms | pomiferin, 572-03-2, UNII-74YIS40APM, NSC-5113, 74YIS40APM, CHEBI:8329, 3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one, NSC5113, 3'-HYDROXYOSAJIN, AI3-22130, MLS002701889, 4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methyl-2-butenyl)-, DTXSID00205831, C25H24O6, 3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methyl-2-butenyl)-4H,8H-pyrano[2,3-f]chromen-4-one, 3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4H,8H-pyrano(2,3-h)chromen-4-one, 4H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-4-ONE, 3-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-8,8-DIMETHYL-6-(3-METHYL-2-BUTEN-1-YL)-, 3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4h,8h-pyrano[2,3-h]chromen-4-one, 3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano(2,3-h)chromen-4-one, Spectrum_000295, POMIFERIN [INCI], Spectrum2_000799, Spectrum3_000685, Spectrum4_001808, Spectrum5_000515, NCIStruc1_001168, NCIStruc2_001049, BSPBio_002409, KBioGR_002419, KBioSS_000775, SPECTRUM201580, DivK1c_000996, SPBio_000938, CHEMBL393136, SCHEMBL8059171, HMS503G13, KBio1_000996, KBio2_000775, KBio2_003343, KBio2_005911, KBio3_001629, DTXCID30128322, NCI5113, NINDS_000996, HMS1923A09, HY-N4315, BDBM50476976, CCG-36078, CCG-37331, LMPK12050244, NCGC00013053, AKOS037515007, FS-8075, SDCCGMLS-0066466.P001, IDI1_000996, NCGC00013053-02, NCGC00013053-03, NCGC00013053-04, NCGC00013053-05, NCGC00013053-06, NCGC00095220-01, NCGC00095220-02, NCGC00095220-03, NCGC00178667-01, DA-56993, FP137930, NCI60_004233, SMR001565475, CS-0032736, NS00121606, SR-05000002658, SR-05000002658-1, BRD-K50660510-001-04-0, Q25323752, 3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4H,8H- pyrano[2,3-h]chromen-4-one, 4H,2-b:3,4-b']dipyran-4-one, 3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methyl-2-buten-1-yl)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| 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))O))))))))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2C3CCCOC3CCC12 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q969S8, B2RXH2, P55210, Q16637, P10636, P25779, P33261, P51450, Q16665, P00352, P16050, P28482, Q03164, P15917, O75604, P04637, P08684, P11712, O75164, Q16236, P83916, P39748, Q9UNA4, Q9Y253, Q9UBT6, Q61009, P84022, P07900, Q8IL32, O75874, O75496, P17405, Q99700, P43220, P38398, Q13526, P01215, Q9NUW8, Q13148, P37840, n.a., Q9NPD5, Q9Y6L6, Q03431, P63092 |
| Iupac Name | 3-(3,4-dihydroxyphenyl)-5-hydroxy-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 | NPT48, NPT1226, NPT93, NPT51, NPT213, NPT211, NPT94, NPT792, NPT282, NPT45, NPT539, NPT109, NPT212, NPT918 |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H24O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2c3c(ccc12)OCC=C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHCZYXUOYFOXIP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.24 |
| Logs | -2.356 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.389 |
| Synonyms | pomiferin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Pomiferin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 420.5 |
| 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 | -5.610693683870968 |
| Inchi | InChI=1S/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8-18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2,1-4H3 |
| Smiles | CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC(=C(C=C4)O)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 Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Flemingia Philippinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Maclura Pomifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Madhuca Longifolia (Plant) Rel Props:Reference:ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Piper Polysyphorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rosa Roxburghii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all