CID 441913
PubChem CID: 441913
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| Compound Synonyms | Cimicifugoside, C08935, 66176-93-0, AKOS015897138, [(1'S,3'R,4'R,5'R,6'R,10'S,12'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]docos-13-ene]-3'-yl] acetate, AC1L9BWW, I07-0299, CHEBI:3700, DTXSID70984666, MC33274, Q27106169, 4'-Hydroxy-1,1,5',7a,8,12a-hexamethyl-2-(pentopyranosyloxy)-1,3,4,6,7,7a,7b,8,9,11a,12,12a,14,14a-tetradecahydro-2H,5H-spiro[cyclopropa[1',8'a]naphtho[2',1':4,5]indeno[2,1-b]pyran-10,2'-[3,6]dioxabicyclo[3.1.0]hexan]-7-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 | True |
| 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%11[C@][C@@]%15C)[C@H][C@H]C)CCO[C@H]6C9)))OCCC5O3))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 | 1450.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1'S,3'R,4'R,5'R,6'R,10'S,12'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]docos-13-ene]-3'-yl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H54O11 |
| Scaffold Graph Node Bond Level | C1=C2C3CC4OC5(CCC4C3CCC23CC32CCC(OC3CCCCO3)CC2C1)OCC1OC15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUJMHSCMPCZWOV-UJAIUVFWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.918918918918919 |
| Logs | -4.52 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.403 |
| Synonyms | cimicifugoside |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC1(OC)OC(O)C2(C)OC12, CC=C(C)C, CO, CO[C@H](C)OC |
| Compound Name | CID 441913 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 674.367 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 674.367 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 674.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.366433600000003 |
| Inchi | InChI=1S/C37H54O11/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/h9,17,19-21,23-30,39-42H,8,10-16H2,1-7H3/t17-,19-,20+,21+,23+,24-,25+,26+,27-,28+,29?,30?,32+,33-,34?,35-,36+,37?/m1/s1 |
| Smiles | C[C@@H]1CC2(C3C(O3)(C(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=C7[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:Reference:https://doi.org/10.15482/usda.adc/1239279 - 4. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all