Taxchinin A
PubChem CID: 5319881
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| Compound Synonyms | Taxchinin A, [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-5,6,10-triacetyloxy-2,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate, ((2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-5,6,10-triacetyloxy-2,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo(g)azulen-4-yl) benzoate, CHEMBL434246, NS00093875, 146621-74-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CC2CCCC(C)C2CC2CCCC12)C1CCCCC1 |
| Np Classifier Class | Taxane diterpenoids |
| Deep Smiles | CC=O)O[C@H]C[C@H]O)C=C)[C@@H][C@]6C)[C@@H]OC=O)C)))[C@H]OC=O)cccccc6))))))))C=CC)[C@H]C[C@]5[C@H]%10OC=O)C))))CO)C)C))))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CC(OC(O)C3CCCCC3)C3CCCC3CC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-5,6,10-triacetyloxy-2,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H42O11 |
| Scaffold Graph Node Bond Level | C=C1CCCC2CC(OC(=O)c3ccccc3)C3=CCCC3CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VETCXRGMQJYOHM-JGYXPHOZSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5757575757575758 |
| Logs | -4.221 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.082 |
| Synonyms | taxchinin a |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CC(C)=C(C)C, CO, cC(=O)OC |
| Compound Name | Taxchinin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 614.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.9109746909090926 |
| Inchi | InChI=1S/C33H42O11/c1-16-22(37)14-24(41-18(3)34)32(8)26(16)28(42-19(4)35)33(31(6,7)40)15-23(38)17(2)25(33)27(29(32)43-20(5)36)44-30(39)21-12-10-9-11-13-21/h9-13,22-24,26-29,37-38,40H,1,14-15H2,2-8H3/t22-,23-,24-,26-,27+,28-,29-,32+,33-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Taxus Chinensis (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all