Interiotherin D
PubChem CID: 10050185
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| Compound Synonyms | Interiotherin D, 460090-66-8, [(1S,12R,13R,14R,15Z)-18-Methoxy-13,14-dimethyl-19,20-dioxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,15,17-pentaen-12-yl] (Z)-2-methylbut-2-enoate, CHEMBL489756, HY-N12379, DA-64465, CS-0899904, G89160 |
|---|---|
| Topological Polar Surface Area | 97.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,12R,13R,14R,15Z)-18-methoxy-13,14-dimethyl-19,20-dioxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,15,17-pentaen-12-yl] (Z)-2-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Is Pains | True |
| Molecular Formula | C26H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PFTANZOUWVSEQC-ZEZBFVHVSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -4.637 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.589 |
| Compound Name | Interiotherin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 466.163 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 466.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 466.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.7849014352941195 |
| Inchi | InChI=1S/C26H26O8/c1-6-12(2)25(29)34-21-14(4)13(3)7-15-8-17(30-5)20(27)24(28)26(15)10-31-23-19(26)16(21)9-18-22(23)33-11-32-18/h6-9,13-14,21H,10-11H2,1-5H3/b12-6-,15-7-/t13-,14-,21-,26+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@@H](/C=C\2/C=C(C(=O)C(=O)[C@@]23COC4=C3C1=CC5=C4OCO5)OC)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Interior (Plant) Rel Props:Source_db:cmaup_ingredients