Secundiflorol I
PubChem CID: 44437740
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| Compound Synonyms | SECUNDIFLOROL I, (6aR,11aR)-8,9-dimethoxy-6a,11a-dihydro-6H-(1)benzofuro(3,2-c)chromen-3-ol, (6aR,11aR)-8,9-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol, CHEMBL239005, 213130-80-4 |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (6aR,11aR)-8,9-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C17H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ICUCUXZJAYHKLS-SJCJKPOMSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.652 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.926 |
| Compound Name | Secundiflorol I |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 300.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6997583636363642 |
| Inchi | InChI=1S/C17H16O5/c1-19-15-6-11-12-8-21-13-5-9(18)3-4-10(13)17(12)22-14(11)7-16(15)20-2/h3-7,12,17-18H,8H2,1-2H3/t12-,17-/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erycibe Expansa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all