Plakinamine A
PubChem CID: 21606893
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| Compound Synonyms | Plakinamine A, 93474-13-6, (3R,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(4-propan-2-ylidene-2,3-dihydropyrrol-5-yl)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine, SCHEMBL3122297, CHEBI:80784, DTXSID80616300, C16894, Q27149832, (3R,5S,9R,10S,13R,14R,17R)-10,13-Dimethyl-17-{1-[4-(propan-2-ylidene)-3,4-dihydro-2H-pyrrol-5-yl]propan-2-yl}-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine |
|---|---|
| Topological Polar Surface Area | 38.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 815.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3R,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(4-propan-2-ylidene-2,3-dihydropyrrol-5-yl)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C29H46N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWYDWJDPKSMUPT-MADLDNGBSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -2.279 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.349 |
| Compound Name | Plakinamine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.366 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 422.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.181346200000002 |
| Inchi | InChI=1S/C29H46N2/c1-18(2)22-12-15-31-27(22)16-19(3)24-8-9-25-23-7-6-20-17-21(30)10-13-28(20,4)26(23)11-14-29(24,25)5/h7,19-21,24-26H,6,8-17,30H2,1-5H3/t19-,20+,21-,24-,25+,26+,28+,29-/m1/s1 |
| Smiles | C[C@H](CC1=NCCC1=C(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@H](C5)N)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Solida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daniellia Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Picea Sitchensis (Plant) Rel Props:Source_db:cmaup_ingredients