Caracurine V
PubChem CID: 168927
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| Compound Synonyms | Caracurine V, 630-87-5, CHEBI:3382, (1R,9R,16S,18R,19R,20S,21R,29R,36S,38R,39R,40S)-10,30-dioxa-8,15,28,35-tetrazatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene, CHEMBL380352, C09100, BDBM50025037, Q27106055 |
|---|---|
| Topological Polar Surface Area | 31.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Uniprot Id | P06199, P08172, P02714 |
| Iupac Name | (1R,9R,16S,18R,19R,20S,21R,29R,36S,38R,39R,40S)-10,30-dioxa-8,15,28,35-tetrazatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene |
| Prediction Hob | 0.0 |
| Target Id | NPT263 |
| Xlogp | 3.9 |
| Molecular Formula | C38H40N4O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CIRUUTNLDXXBKU-HCKBHOMASA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -4.238 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.299 |
| Compound Name | Caracurine V |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.315 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 584.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.143254981818182 |
| Inchi | InChI=1S/C38H40N4O2/c1-3-7-27-25(5-1)37-11-13-39-19-21-10-16-44-36-31(23(21)17-29(37)39)33(37)41(27)35-32-24-18-30-38(12-14-40(30)20-22(24)9-15-43-35)26-6-2-4-8-28(26)42(36)34(32)38/h1-10,23-24,29-36H,11-20H2/t23-,24-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+/m0/s1 |
| Smiles | C1CN2CC3=CCO[C@@H]4[C@@H]5[C@H]3C[C@H]2[C@@]16[C@H]5N([C@H]7[C@@H]8[C@H]9C[C@H]1[C@@]2([C@H]8N4C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C61 |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Afzelii (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Strychnos Dolichothyrsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all