Actein
PubChem CID: 10032468
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| Compound Synonyms | Actein, 18642-44-9, Shengmating, UNII-I14QO4LW9V, I14QO4LW9V, 26S-ACTEIN, ACTEIN, (-)-, DTXSID7033153, CHEBI:70241, [(1S,1'R,2S,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate, ACTEIN (USP-RS), ACTEIN [USP-RS], b-D-Xylopyranoside,(3b,12b,16b,23R,24R,25S,26S)-12-(acetyloxy)-16,23:23,26:24,25-triepoxy-26-hydroxy-9,19-cyclolanostan-3-yl, beta-D-Xylopyranoside, (3beta,12beta)-12-(acetyloxy)-16,23:23,26:24,25-triepoxy-26-hydroxy-9,19-cycloanostan-3-yl, C37H56O11, 9,19-Cyclolanostane-beta-D-xylopyranoside, ACTEIN [WHO-DD], MEGxp0_000289, CHEMBL3391990, SCHEMBL12311788, ACon0_000183, ACon1_001879, DTXCID90819961, NEWMWGLPJQHSSQ-PSDKAYTQSA-N, HY-N6872, EX-A10729, AKOS032962095, EA65593, NCGC00180046-01, DA-60791, MS-31074, CS-0082050, 26S-ACTEIN (CONSTITUENT OF BLACK COHOSH), BRD-K55497146-001-01-0, Q27138579, 26S-ACTEIN (CONSTITUENT OF BLACK COHOSH) [DSC], Actein, United States Pharmacopeia (USP) Reference Standard, .BETA.-D-XYLOPYRANOSIDE, (3.BETA.,12.BETA.,16.BETA.,23R,24R,25S,26S)-12-(ACETYLOXY)-16,23:23,26:24,25-TRIEPOXY-26-HYDROXY-9,19-CYCLOLANOSTAN-3-YL, [(1'R,3'R,4'R,5'R,6'R,12'S,13'S,16'R,18'S,21'R)-2-Hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC34CC35CCC3C6CCC7(CCC8CC87)CC6CC3C5CCC4C2)CC1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | CC=O)O[C@@H]C[C@@]C[C@@]3CC[C@@H]C[C@@H]6CC[C@H]%11[C@][C@@]%15C)[C@H][C@H]C)C[C@@]O[C@H]6C9)))O[C@@H][C@@][C@H]5O3))C))O))))))))C))))))C)C))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC34CC35CCC3C6CCC7(OCC8OC87)OC6CC3C5CCC4C2)OC1 |
| Classyfire Subclass | Cycloartanols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Uniprot Id | P16473, Q9NUW8, P25779, P51450, P04062, P19793, P03372, Q96RI1, P10275, Q03181, P37231, P11473, Q16236, P10145, P51449, n.a. |
| Iupac Name | [(1S,1'R,2S,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT210, NPT50 |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H56O11 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC34CC35CCC3C6CCC7(OCC8OC87)OC6CC3C5CCC4C2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEWMWGLPJQHSSQ-PSDKAYTQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.972972972972973 |
| Logs | -4.704 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.635 |
| Synonyms | actein |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CO, CO[C@H](C)OC, C[C@]12O[C@H]1[C@](C)(OC)O[C@@H]2O |
| Compound Name | Actein |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 676.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 676.382 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 676.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.870332800000002 |
| Inchi | InChI=1S/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29-,30+,32+,33-,34+,35-,36+,37-/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2([C@H]3[C@](O3)([C@H](O2)O)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C |
| Nring | 9.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Actaea Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cimicifuga Foetida (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cimicifuga Racemosa (Plant) Rel Props:Source_db:npass_chem_all