Hirtellanine A
PubChem CID: 44511307
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| Compound Synonyms | HIRTELLANINE A, CHEMBL561435, DTXSID801120633, 1177261-88-9, 8,9-Dihydroxy-5-methoxy-2,2-dimethyl-2H,6H-benzofuro[2,3-b]pyrano[3,2-g][1]benzopyran-6-one |
|---|---|
| Topological Polar Surface Area | 98.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 676.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,7-dihydroxy-21-methoxy-17,17-dimethyl-10,12,16-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),3(11),4,6,8,13,15(20),18-octaen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C21H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IIPPFLXNSSHPQF-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -3.543 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.03 |
| Compound Name | Hirtellanine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 380.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.183368114285715 |
| Inchi | InChI=1S/C21H16O7/c1-21(2)5-4-9-14(28-21)8-15-17(19(9)25-3)18(24)16-10-6-11(22)12(23)7-13(10)26-20(16)27-15/h4-8,22-23H,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=O)C4=C(O3)OC5=CC(=C(C=C54)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Campylotropis Hirtella (Plant) Rel Props:Source_db:cmaup_ingredients