Tanariflavanone A
PubChem CID: 11730903
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| Compound Synonyms | Tanariflavanone A, CHEBI:66188, (2S)-2'-geranyl-5,3',4'-trihydroxy-6,7-(2,2-dimethyl-3-hydroxychromano)flavanone, (8S)-8-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-3,5-dihydroxy-2,2-dimethyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one, (8S)-8-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,4-dihydroxyphenyl}-3,5-dihydroxy-2,2-dimethyl-3,4,7,8-tetrahydro-2H,6H-pyrano[3,2-]chromen-6-one, 5,3',4'-Trihydroxy-2'-geranyl-(5''-hydroxy-6'',6''-dimethyldihydropyrano[2'',3'':7,6])flavanone, (8S)-8-(2-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-3,4-dihydroxyphenyl)-3,5-dihydroxy-2,2-dimethyl-3,4,7,8-tetrahydro-2H,6H-pyrano(3,2-)chromen-6-one, (8S)-8-(2-((2E)-3,7-dimethylocta-2,6-dienyl)-3,4-dihydroxyphenyl)-3,5-dihydroxy-2,2-dimethyl-3,4,7,8-tetrahydropyrano(3,2-g)chromen-6-one, LMPK12140429, Q27134722, 352276-80-3 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 875.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (8S)-8-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-3,5-dihydroxy-2,2-dimethyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C30H36O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BTDKFPKJPIGYFD-NBNDFHJKSA-N |
| Fcsp3 | 0.4333333333333333 |
| Logs | -2.467 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.684 |
| Compound Name | Tanariflavanone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 508.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.730788200000002 |
| Inchi | InChI=1S/C30H36O7/c1-16(2)7-6-8-17(3)9-10-19-18(11-12-21(31)28(19)34)23-14-22(32)27-25(36-23)15-24-20(29(27)35)13-26(33)30(4,5)37-24/h7,9,11-12,15,23,26,31,33-35H,6,8,10,13-14H2,1-5H3/b17-9+/t23-,26?/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C(C=CC(=C1O)O)[C@@H]2CC(=O)C3=C(O2)C=C4C(=C3O)CC(C(O4)(C)C)O)/C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Macaranga Tanarius (Plant) Rel Props:Source_db:cmaup_ingredients