Anhydrotuberosin
PubChem CID: 21676230
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| Compound Synonyms | Anhydrotuberosin, 41347-49-3, 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-17-ol, 3-Hydroxy-6'',6''-dimethylpyrano[2'',3'':9,8]pterocarpene, 6H,10H-Furo[3,2-c:4,5-g']bis[1]benzopyran-3-ol, 10,10-dimethyl-, 10,10-Dimethyl-6H,10H-pyrano[3',2':5,6]benzofuro[3,2-c][1]benzopyran-3-ol, 6a,11a-Dehydrotuberosin, 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-17-ol, starbld0000837, RBA34749, LMPK12070147, AKOS032961789, FS-9875, CS-0023454 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CC2C1)CC1C2CCCCC2CCC31 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | Occcc-coccc5COc9c%13)))))cccc6)OCC=C6))C)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1COC2CC3OC4C5CCCCC5OCC4C3CC2C1 |
| Classyfire Subclass | Furanoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 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-17-ol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H16O4 |
| Scaffold Graph Node Bond Level | C1=Cc2cc3c4c(oc3cc2OC1)-c1ccccc1OC4 |
| Inchi Key | JKBQWLWECJXFBS-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | anhydrotuberosin |
| Esol Class | Moderately soluble |
| Functional Groups | cC=CC, cO, cOC, coc |
| Compound Name | Anhydrotuberosin |
| Exact Mass | 320.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 320.3 |
| 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/C20H16O4/c1-20(2)6-5-11-7-14-15-10-22-17-8-12(21)3-4-13(17)19(15)23-18(14)9-16(11)24-20/h3-9,21H,10H2,1-2H3 |
| Smiles | CC1(C=CC2=CC3=C(C=C2O1)OC4=C3COC5=C4C=CC(=C5)O)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:9770972795006; ISBN:9788185042138; ISBN:9788190115162