Holantosine A
PubChem CID: 11972366
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| Compound Synonyms | Holantosine A, CHEBI:229139, (2S,5S,6S,9R,13S,16S)-16-[(2R,5R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-2,6-diol |
|---|---|
| Topological Polar Surface Area | 103.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 827.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,5S,6S,9R,13S,16S)-16-[(2R,5R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-2,6-diol |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C28H47NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPLAXRSHXHPUNS-SQBDURDDSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.627 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.145 |
| Compound Name | Holantosine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 493.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 493.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 493.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.422747000000002 |
| Inchi | InChI=1S/C28H47NO6/c1-16-24(29)21(32-4)14-23(34-16)35-18-7-10-25(2)17(13-18)5-6-20-19(25)8-11-27-15-33-26(3,30)22(27)9-12-28(20,27)31/h16-24,30-31H,5-15,29H2,1-4H3/t16?,17?,18-,19?,20?,21?,22+,23-,24+,25-,26-,27-,28-/m0/s1 |
| Smiles | CC1[C@H](C(C[C@@H](O1)O[C@H]2CC[C@]3(C(C2)CCC4C3CC[C@@]56[C@@]4(CC[C@@H]5[C@@](OC6)(C)O)O)C)OC)N |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients