Leptosin I
PubChem CID: 157801
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| Compound Synonyms | Leptosin I, 160472-96-8, Leptosine I, 37-hydroxy-7-(hydroxymethyl)-6,36-dimethyl-30-propan-2-yl-3-oxa-31,32,33,34-tetrathia-6,9,11,26,28,36-hexazadecacyclo[28.4.2.14,18.01,28.02,19.04,9.010,18.012,17.019,27.020,25]heptatriaconta-12,14,16,20,22,24-hexaene-5,8,29,35-tetrone, Leptosine, (+)-Leptosin I, AKOS040752490, Chaetocin, 2,5:2',5'-dide(epidithio)-19'-deoxy-2',5'-(epitetrathio)-5,6'-epoxy-6-hydroxy-19',19'-dimethyl-, (5alpha,6S,6'S,15alpha)- |
|---|---|
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 49.0 |
| Description | Leptosine, also known as leptosin j, is a member of the class of compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Leptosine is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Leptosine can be found in american cranberry, which makes leptosine a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 37-hydroxy-7-(hydroxymethyl)-6,36-dimethyl-30-propan-2-yl-3-oxa-31,32,33,34-tetrathia-6,9,11,26,28,36-hexazadecacyclo[28.4.2.14,18.01,28.02,19.04,9.010,18.012,17.019,27.020,25]heptatriaconta-12,14,16,20,22,24-hexaene-5,8,29,35-tetrone |
| Nih Violation | True |
| Class | Indoles and derivatives |
| Xlogp | 2.3 |
| Superclass | Organoheterocyclic compounds |
| Is Pains | False |
| Subclass | Pyrroloindoles |
| Molecular Formula | C32H32N6O7S4 |
| Inchi Key | PZFMMBJJDMZAIP-UHFFFAOYSA-N |
| Rotatable Bond Count | 2.0 |
| Synonyms | Leptosin I, Leptosine I, Leptosin J |
| Compound Name | Leptosin I |
| Kingdom | Organic compounds |
| Exact Mass | 740.122 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 740.122 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 740.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C32H32N6O7S4/c1-14(2)31-27(44)38-24-29(16-10-6-8-12-18(16)34-24)22(32(38,26(43)36(31)4)47-49-48-46-31)45-30-21(41)28(29)15-9-5-7-11-17(15)33-23(28)37(30)20(40)19(13-39)35(3)25(30)42/h5-12,14,19,21-24,33-34,39,41H,13H2,1-4H3 |
| Smiles | CC(C)C12C(=O)N3C4C5(C(C3(C(=O)N1C)SSSS2)OC67C(C58C(N6C(=O)C(N(C7=O)C)CO)NC9=CC=CC=C89)O)C1=CC=CC=C1N4 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Pyrroloindoles |
- 1. Outgoing r'ship
FOUND_INto/from Vaccinium Macrocarpon (Plant) Rel Props:Source_db:fooddb_chem_all