Tuberostan
PubChem CID: 44257532
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| Compound Synonyms | Tuberostan, 17-methoxy-7,7-dimethyl-8,12,20-trioxapentacyclo(11.8.0.02,11.04,9.014,19)henicosa-1(13),2(11),3,5,9,14(19),15,17-octaen-21-one, 17-methoxy-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,9,14(19),15,17-octaen-21-one, LMPK12090016, 97165-25-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3CC4CCCCC4CC3C12 |
| Np Classifier Class | Coumestan |
| Deep Smiles | COcccccc6)oc=O)cc6occ5cccc6)OCC=C6))C)C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1OC2CCCCC2C2OC3CC4OCCCC4CC3C12 |
| Classyfire Subclass | Coumestans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 614.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-methoxy-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,9,14(19),15,17-octaen-21-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H16O5 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2c2oc3cc4c(cc3c12)C=CCO4 |
| Inchi Key | KIFXUUIGSBVTCM-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | tuberostan |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cOC, coc |
| Compound Name | Tuberostan |
| Exact Mass | 348.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H16O5/c1-21(2)7-6-11-8-14-17(10-15(11)26-21)24-19-13-5-4-12(23-3)9-16(13)25-20(22)18(14)19/h4-10H,1-3H3 |
| Smiles | CC1(C=CC2=CC3=C(C=C2O1)OC4=C3C(=O)OC5=C4C=CC(=C5)OC)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Pueraria Tuberosa (Plant) Rel Props:Reference:ISBN:9788185042138