7,20-Dihydroxy-9-methoxy-17,17-dimethyl-8-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2(11),5(10),6,8,13,15,19-octaen-3-one
PubChem CID: 155512174
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| Compound Synonyms | CHEMBL4436810 |
|---|---|
| Topological Polar Surface Area | 98.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,20-dihydroxy-9-methoxy-17,17-dimethyl-8-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2(11),5(10),6,8,13,15,19-octaen-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C26H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYXHFYGHXKYLIP-UHFFFAOYSA-N |
| Fcsp3 | 0.2692307692307692 |
| Logs | -3.45 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.261 |
| Compound Name | 7,20-Dihydroxy-9-methoxy-17,17-dimethyl-8-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2(11),5(10),6,8,13,15,19-octaen-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.621532321212122 |
| Inchi | InChI=1S/C26H24O7/c1-12(2)6-7-13-16(27)11-18-20(23(13)30-5)24-19(25(29)31-18)15-10-17(28)22-14(21(15)32-24)8-9-26(3,4)33-22/h6,8-11,27-28H,7H2,1-5H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC(=O)C3=C2OC4=C5C=CC(OC5=C(C=C34)O)(C)C)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lespedeza Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients