Hydroxysporidesmin B
PubChem CID: 317024
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| Compound Synonyms | Hydroxysporidesmin B, SPORIDESMIN BENZENE SOLVATE, SCHEMBL14986986, 6-chloro-2,3-dihydroxy-7,8-dimethoxy-10,14,18-trimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione, NSC246152, 3,11a-Epidithio-11aH-pyrazino1,2, NS00124810, 3,11a-Epidithio-11aH-pyrazino1,2:1,5pyrrolo2,3-bindole-1,4-dione, 9-chloro-2,3,5a,6,10b,11-hexahydro, 3,2':1,5]pyrrolo[2,3-b]indole-1,4-dione, 9-chloro-2,3,5a,6,10b,11-hexahydro-10b,11-dihydroxy-7,8-dimethoxy-2,3,6-trimethyl-, (3.alpha.,5a.alpha.,10b.alpha.,11.beta.,11a.alpha.)- |
|---|---|
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 825.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-chloro-2,3-dihydroxy-7,8-dimethoxy-10,14,18-trimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C18H20ClN3O6S2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QTONANGUNATZOU-UHFFFAOYSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.356 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.056 |
| Compound Name | Hydroxysporidesmin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 473.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 473.048 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 474.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.945752 |
| Inchi | InChI=1S/C18H20ClN3O6S2/c1-16-14(24)22-13-17(26,12(23)18(22,30-29-16)15(25)21(16)3)7-6-8(19)10(27-4)11(28-5)9(7)20(13)2/h6,12-13,23,26H,1-5H3 |
| Smiles | CC12C(=O)N3C4C(C(C3(C(=O)N1C)SS2)O)(C5=CC(=C(C(=C5N4C)OC)OC)Cl)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients