Racemosol
PubChem CID: 624971
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| Compound Synonyms | Racemosol, 5-methoxy-13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaene-6,12-diol, 5-methoxy-13,16,16-trimethyl-15-oxatetracyclo(8.7.1.02,7.014,18)octadeca-2(7),3,5,10,12,14(18)-hexaene-6,12-diol, CHEMBL1173076, 10-Methoxy-2,2,4-trimethyl-1,7,8,12b-tetrahydro-2H-benzo[6,7]cyclohepta[1,2,3-de]chromene-5,9-diol # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCC3CCCC2C31 |
| Deep Smiles | COcccccc6O))CCccC7CCC)C)Oc6ccc%10)O))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Dibenzocycloheptenes |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCC3OCCC2C13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 492.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methoxy-13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaene-6,12-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H24O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCc1cccc3c1C2CCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PXUNBQVWLWLIHU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.148 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.597 |
| Synonyms | racemosal, racemosol |
| Esol Class | Moderately soluble |
| Functional Groups | cO, cOC |
| Compound Name | Racemosol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 340.4 |
| 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 | -4.9361978 |
| Inchi | InChI=1S/C21H24O4/c1-11-16(22)9-12-5-6-14-13(7-8-17(24-4)19(14)23)15-10-21(2,3)25-20(11)18(12)15/h7-9,15,22-23H,5-6,10H2,1-4H3 |
| Smiles | CC1=C(C=C2CCC3=C(C=CC(=C3O)OC)C4C2=C1OC(C4)(C)C)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Bauhinia Malabarica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bauhinia Racemosa (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Lagenaria Siceraria (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Stemona Collinsae (Plant) Rel Props:Source_db:npass_chem_all