Paspaline
PubChem CID: 115028
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| Compound Synonyms | Paspaline, 11024-56-9, (-)-paspaline, Paspalin, 3Q9SGU351D, UNII-3Q9SGU351D, 2-[(1S,2S,5S,7S,10S,11R,14S)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl]propan-2-ol, 2H-1-Benzopyrano(5',6':6,7)indeno(1,2-b)indole-2-methanol, 3,4,4a,4b,5,6,6a,7,12,12b,12c,13,14,14a-tetradecahydro-alpha,alpha,4a,12b,12c-pentamethyl-, (2S-(2alpha,4aalpha,4bbeta,6aalpha,12bbeta,12calpha,14abeta))-, (2S,4AS,4BR,6AS,12BS,12CS,14AS)-3,4,4A,4B,5,6,6A,7,12,12B,12C,13,14,14A-TETRADECAHYDRO-.ALPHA.,.ALPHA.,4A,12B,12C-PENTAMETHYL-2H-1-BENZOPYRANO(5',6':6,7)INDENO(1,2-B)INDOLE-2-METHANOL, 2H-1-BENZOPYRANO(5',6':6,7)INDENO(1,2-B)INDOLE-2-METHANOL, 3,4,4A,4B,5,6,6A,7,12,12B,12C,13,14,14A-TETRADECAHYDRO-.ALPHA.,.ALPHA.,4A,12B,12C-PENTAMETHYL-, (2S,4AS,4BR,6AS,12BS,12CS,14AS)-, (2S,4AS,4BR,6AS,12BS,12CS,14AS)-3,4,4A,4B,5,6,6A,7,12,12B,12C,13,14,14A-TETRADECAHYDRO-ALPHA,ALPHA,4A,12B,12C-PENTAMETHYL-2H-1-BENZOPYRANO(5',6':6,7)INDENO(1,2-B)INDOLE-2-METHANOL, (2S,4aS,4bR,6aS,12bS,12cS,14aS)-3,4,4a,4b,5,6,6a,7,12,12b,12c,13,14,14a-Tetradecahydro-alpha,alpha,4a,12b,12c-pentamethyl-2H-1-benzopyrano[5',6':6,7]indeno[1,2-b]indole-2-methanol, 2-((1S,2S,5S,7S,10S,11R,14S)-1,2,10-trimethyl-6-oxa-23-azahexacyclo(12.10.0.02,11.05,10.016,24.017,22)tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol, CHEMBL2408947, SCHEMBL25658094, DTXSID70911553, CHEBI:181371, AKOS040753435, C20530, 2-(4a,12b,12c-Trimethyl-3,4,4a,4b,5,6,6a,7,12,12b,12c,13,14,14a-tetradecahydro-2H-[1]benzopyrano[5',6':6,7]indeno[1,2-b]indol-2-yl)propan-2-ol, 2H-1-BENZOPYRANO(5',6':6,7)INDENO(1,2-B)INDOLE-2-METHANOL, 3,4,4A,4B,5,6,6A,7,12,12B,12C,13,14,14A-TETRADECAHYDRO-ALPHA,ALPHA,4A,12B,12C-PENTAMETHYL-, (2S,4AS,4BR,6AS,12BS,12CS,14AS)- |
|---|---|
| Topological Polar Surface Area | 45.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 2-[(1S,2S,5S,7S,10S,11R,14S)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl]propan-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Molecular Formula | C28H39NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WLAIEIMDXUAGPY-HSECPPETSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.439 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.569 |
| Compound Name | Paspaline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 421.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 421.298 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 421.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.565613709677421 |
| Inchi | InChI=1S/C28H39NO2/c1-25(2,30)22-12-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-13-23(26)31-22/h6-9,17,21-23,29-30H,10-16H2,1-5H3/t17-,21-,22-,23-,26-,27-,28+/m0/s1 |
| Smiles | C[C@@]12CC[C@H](O[C@H]1CC[C@]3([C@H]2CC[C@@H]4[C@@]3(C5=C(C4)C6=CC=CC=C6N5)C)C)C(C)(C)O |
| 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 Grewia Microcos (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Persea Obovatifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tecoma Stans (Plant) Rel Props:Source_db:cmaup_ingredients