9,21-Dihydroxy-6-(2-hydroxypropan-2-yl)-17,17-dimethyl-4-(3-methylbut-2-enyl)-7,12,18-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),8,14(19),15,20-hexaene-2,10-dione
PubChem CID: 162663458
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| Compound Synonyms | CHEMBL4779807 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,21-dihydroxy-6-(2-hydroxypropan-2-yl)-17,17-dimethyl-4-(3-methylbut-2-enyl)-7,12,18-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),8,14(19),15,20-hexaene-2,10-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Is Pains | False |
| Molecular Formula | C28H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SNMPNTGFJRXCMN-UHFFFAOYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 9,21-Dihydroxy-6-(2-hydroxypropan-2-yl)-17,17-dimethyl-4-(3-methylbut-2-enyl)-7,12,18-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),8,14(19),15,20-hexaene-2,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.194 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 494.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 494.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.465203555555557 |
| Inchi | InChI=1S/C28H30O8/c1-13(2)7-10-28-12-17(27(5,6)33)34-25(28)22(32)21(31)24-19(28)20(30)18-15(29)11-16-14(23(18)35-24)8-9-26(3,4)36-16/h7-9,11,17,29,32-33H,10,12H2,1-6H3 |
| Smiles | CC(=CCC12CC(OC1=C(C(=O)C3=C2C(=O)C4=C(O3)C5=C(C=C4O)OC(C=C5)(C)C)O)C(C)(C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Oligantha (Plant) Rel Props:Source_db:cmaup_ingredients