Demethylracemosol
PubChem CID: 10404106
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| Compound Synonyms | DEMETHYLRACEMOSOL, 13,16,16-trimethyl-15-oxatetracyclo(8.7.1.02,7.014,18)octadeca-2(7),3,5,10,12,14(18)-hexaene-5,6,12-triol, 13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaene-5,6,12-triol, CHEMBL1173441, 1,7,8,12b-tetrahydro-2,2,4-trimethyl-2h-benzo[6,7] cyclohepta [1,2,3-de][1]benzopyran-5,9,10-triol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCC3CCCC2C31 |
| Deep Smiles | OccO)cccc6CCccC7CCC)C)Oc6ccc%10)O))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Dibenzocycloheptenes |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCC3OCCC2C13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 478.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaene-5,6,12-triol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCc1cccc3c1C2CCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VKSWXZSFBSSEFC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4 |
| Logs | -4.193 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.284 |
| Synonyms | 1,7,8,12b-tetrahydro-2,2,4-trimethyl-2h-benzo[6,7] cyclohepta[1,2,3-de][1]-benzopyran-5,9,10-triol |
| Esol Class | Moderately soluble |
| Functional Groups | cO, cOC |
| Compound Name | Demethylracemosol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| 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 | -4.7221304 |
| Inchi | InChI=1S/C20H22O4/c1-10-16(22)8-11-4-5-13-12(6-7-15(21)18(13)23)14-9-20(2,3)24-19(10)17(11)14/h6-8,14,21-23H,4-5,9H2,1-3H3 |
| Smiles | CC1=C(C=C2CCC3=C(C=CC(=C3O)O)C4C2=C1OC(C4)(C)C)O |
| Nring | 0.0 |
| 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:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bauhinia Rufescens (Plant) Rel Props:Reference:ISBN:9788172362089 - 3. Outgoing r'ship
FOUND_INto/from Piliostigma Malabaricum (Plant) Rel Props:Source_db:npass_chem_all