Cimifugin
PubChem CID: 441960
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| Compound Synonyms | Cimifugin, 37921-38-3, (2S)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one, Cimitin, DTXSID10331690, C09000, AKOS015896760, (2S)-7-(hydroxymethyl)-2-(1-hydroxy-1-methyl-ethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one, AC1L9C0B, (2S)-7-(hydroxymethyl)-2-(1-hydroxy-1-methyl-ethyl)-4-methoxy-2,3-dihydrofuro(3,2-g)chromen-5-one, (2S)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro(3,2-g)chromen-5-one, Cimifugin (Standard), CHEBI:3701, 1-Naphtyl ?-D-galactopyranoside, GTPL12555, HY-N0634R, DTXCID60282784, HY-N0634, MFCD23105630, s9028, ZINC04097841, CCG-267533, CS-3794, FC42575, AC-34701, DA-72218, MS-24427, Q27106170, (2S)-2,3-Dihydro-7-(hydroxymethyl)-2-(1-hydroxy-1-methylethyl)-4-methoxy-5H-furo[3,2-g][1]benzopyran-5-one, (S)-7-(Hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-5H-furo[3,2-g]chromen-5-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC3CCCC3CC12 |
| Np Classifier Class | Chromones |
| Deep Smiles | COccC[C@H]Oc5ccc9c=O)cco6)CO))))))))))CO)C)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCOC2CC3OCCC3CC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 485.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H18O6 |
| Scaffold Graph Node Bond Level | O=c1ccoc2cc3c(cc12)CCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ATDBDSBKYKMRGZ-ZDUSSCGKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4375 |
| Logs | -3.731 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.339 |
| Synonyms | cimifugin |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cOC, coc |
| Compound Name | Cimifugin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 306.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.7893104363636365 |
| Inchi | InChI=1S/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3/t13-/m0/s1 |
| Smiles | CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Chromanes |
- 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://www.ncbi.nlm.nih.gov/pubmed/16176901 - 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 Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all