3,7,14-Trihydroxy-18,18-dimethyl-11-(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one
PubChem CID: 10342974
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| Compound Synonyms | MLS000697561, CHEMBL1517104, HMS2268D13, SMR000470918 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 845.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7,14-trihydroxy-18,18-dimethyl-11-(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C25H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GPSKVSZZHKDRDQ-UHFFFAOYSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.181 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.68 |
| Compound Name | 3,7,14-Trihydroxy-18,18-dimethyl-11-(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 436.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.564352000000001 |
| Inchi | InChI=1S/C25H24O7/c1-13(2)7-10-24-22(28)20-19(12-17-15(21(20)27)8-9-23(3,4)30-17)32-25(24,29)16-6-5-14(26)11-18(16)31-24/h5-9,11-12,26-27,29H,10H2,1-4H3 |
| Smiles | CC(=CCC12C(=O)C3=C(C=C4C(=C3O)C=CC(O4)(C)C)OC1(C5=C(O2)C=C(C=C5)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Morus Cathayana (Plant) Rel Props:Source_db:cmaup_ingredients