Guidongnin A
PubChem CID: 12067312
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| Compound Synonyms | guidongnin A, (1S,3'aR,5R,6S,7R,7'aR,9S,11R)-7,11-dihydroxy-3'a-methyl-10-methylidenespiro(3-oxatricyclo(7.2.1.01,6)dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran)-1',2-dione, (1S,3'aR,5R,6S,7R,7'aR,9S,11R)-7,11-dihydroxy-3'a-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2-dione, (3aR,4R,4'aS,5'R,7'S,7aR,9'R,9'aS)-5',9'-dihydroxy-7a-methyl-8'-methyleneperhydrospiro(isobenzofuran-4(1H),4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-1',3(3aH)-dione, (3aR,4R,4'aS,5'R,7'S,7aR,9'R,9'aS)-5',9'-dihydroxy-7a-methyl-8'-methyleneperhydrospiro[isobenzofuran-4(1H),4'(3'H)-[1H-7,9a]methanocyclohepta[c]pyran]-1',3(3aH)-dione, CHEMBL460333, 119968-13-7 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,3'aR,5R,6S,7R,7'aR,9S,11R)-7,11-dihydroxy-3'a-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2-dione |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BEOHZDZVHPQJNV-SJOQVHCZSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.061 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.056 |
| Compound Name | Guidongnin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5154164000000008 |
| Inchi | InChI=1S/C20H26O6/c1-10-11-6-12(21)13-19(9-26-17(24)20(13,7-11)15(10)22)5-3-4-18(2)8-25-16(23)14(18)19/h11-15,21-22H,1,3-9H2,2H3/t11-,12-,13+,14-,15-,18+,19-,20+/m1/s1 |
| Smiles | C[C@@]12CCC[C@@]3([C@@H]1C(=O)OC2)COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)[C@H]5O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients