sanggenon A
PubChem CID: 156707
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| Compound Synonyms | sanggenon A, 76464-71-6, (3R,11S)-7,11,14-trihydroxy-18,18-dimethyl-3-(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, (6As,11br)-6a,11b-dihydro-5,6a,9-trihydroxy-2,2-dimethyl-11b-(3-methyl-2-butenyl)-2H,6H-benzofuro[3,2-b]pyrano[3,2-g][1]benzopyran-6-one, CHEMBL459610, DTXSID80997848, CHEBI:138821, HY-N11657, 2H,6H-Benzofuro(3,2-b)pyrano(3,2-g)(1)benzopyran-6-one,6a,11b-dihydro-5,6a,9-trihydroxy-2,2-dimethyl-11b-(3-methyl-2-butenyl)-, (6aS,11bR)-, DA-59535, CS-0675976, C17869, G89019, 5,6a,9-Trihydroxy-2,2-dimethyl-11b-(3-methylbut-2-en-1-yl)-6a,11b-dihydro-2H,6H-benzo[4,5]furo[2,3-e]benzo[1,2-b:5,4-b']dipyran-6-one |
|---|---|
| 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 | 2.0 |
| Iupac Name | (3R,11S)-7,11,14-trihydroxy-18,18-dimethyl-3-(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 | WDKDKBZGSVJWSD-JWQCQUIFSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.392 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.889 |
| Compound Name | sanggenon A |
| 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)7-10-24-16-6-5-14(26)11-18(16)32-25(24,29)22(28)20-19(31-24)12-17-15(21(20)27)8-9-23(3,4)30-17/h5-9,11-12,26-27,29H,10H2,1-4H3/t24-,25-/m1/s1 |
| Smiles | CC(=CC[C@@]12C3=C(C=C(C=C3)O)O[C@@]1(C(=O)C4=C(O2)C=C5C(=C4O)C=CC(O5)(C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients