Oxalicine B
PubChem CID: 21593946
Connections displayed (default: 10).
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| Compound Synonyms | oxalicine B, Compound NP-020159, CHEMBL474673, CHEBI:217468, AKOS040738089, NCGC00380810-01!, 509095-69-6 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C30H33NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GADSICAILMLRQB-GVRUMSNVSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.216 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.566 |
| Compound Name | Oxalicine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 519.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 519.226 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 519.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3269670105263174 |
| Inchi | InChI=1S/C30H33NO7/c1-17(2)29(35)12-11-27(4)22(28(29)10-9-23(32)36-16-28)8-7-18(3)30(27)25(33)24-21(38-30)14-20(37-26(24)34)19-6-5-13-31-15-19/h5-7,13-15,22,25,33,35H,1,8-12,16H2,2-4H3/t22-,25-,27+,28-,29+,30+/m0/s1 |
| Smiles | CC1=CC[C@H]2[C@]([C@]13[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)(CC[C@]([C@]26CCC(=O)OC6)(C(=C)C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Legendrei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persea Obovatifolia (Plant) Rel Props:Source_db:cmaup_ingredients