Taxuspine A
PubChem CID: 10417482
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| Compound Synonyms | Taxuspine A, 157374-28-2, ((2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,5,6-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-((E)-3-phenylprop-2-enoyl)oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo(g)azulen-4-yl) benzoate, [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,5,6-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate, CHEMBL338240, DTXSID801346631 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,5,6-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C42H48O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWIQLLBFLJOMOS-MHXMLUCXSA-N |
| Fcsp3 | 0.4523809523809524 |
| Logs | -4.768 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.96 |
| Compound Name | Taxuspine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 728.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 728.32 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 728.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.714524169811321 |
| Inchi | InChI=1S/C42H48O11/c1-24-31-22-42(40(6,7)48)23-33(49-26(3)43)25(2)36(42)37(53-39(47)30-17-13-10-14-18-30)38(51-28(5)45)41(31,8)34(50-27(4)44)21-32(24)52-35(46)20-19-29-15-11-9-12-16-29/h9-20,31-34,37-38,48H,1,21-23H2,2-8H3/b20-19+/t31-,32+,33+,34+,37-,38+,41+,42+/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all