(1R,14R)-3-methoxy-7,7,20,20-tetramethyl-8,12,19,25-tetraoxahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-2(11),3,5,9,15(24),16,18(23),21-octaene
PubChem CID: 101316460
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4C3CC3C5CCCCC5CCC34)CC2C1 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | COcccOC[C@@H][C@H]6Occ5cccc6C=CCO6)C)C)))))))))))))))ccc6C=CCO6)C)C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1COC2CC3OCC4C5CCC6OCCCC6C5OC4C3CC2C1 |
| Classyfire Subclass | Furanoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 772.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,14R)-3-methoxy-7,7,20,20-tetramethyl-8,12,19,25-tetraoxahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-2(11),3,5,9,15(24),16,18(23),21-octaene |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H26O5 |
| Scaffold Graph Node Bond Level | C1=Cc2cc3c(cc2OC1)OCC1c2ccc4c(c2OC31)C=CCO4 |
| Inchi Key | GYTBWEWXRFODTH-BXKMTCNYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | gangetinin |
| Esol Class | Moderately soluble |
| Functional Groups | cC=CC, cOC |
| Compound Name | (1R,14R)-3-methoxy-7,7,20,20-tetramethyl-8,12,19,25-tetraoxahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-2(11),3,5,9,15(24),16,18(23),21-octaene |
| Exact Mass | 418.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 418.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H26O5/c1-25(2)10-8-15-18(30-25)7-6-14-17-13-28-20-12-19-16(9-11-26(3,4)31-19)23(27-5)21(20)24(17)29-22(14)15/h6-12,17,24H,13H2,1-5H3/t17-,24+/m0/s1 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4[C@H]3COC5=C4C(=C6C=CC(OC6=C5)(C)C)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 Desmodium Gangeticum (Plant) Rel Props:Reference:ISBN:9788172363178; ISBN:9788185042084