Gangetin
PubChem CID: 317611
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| Compound Synonyms | Gangetin, 32986-79-1, NSC250430, 21-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-6-ol, NSC 250430, CHEMBL530555, 13-Methoxy-3,3-dimethyl-11-(3-methyl-2-butenyl)-7a,12a-dihydro-3H,7H-(1)benzofuro(3,2-c)pyrano(3,2-g)chromen-10-ol, 13-Methoxy-3,3-dimethyl-11-(3-methyl-2-butenyl)-7a,12a-dihydro-3H,7H-[1]benzofuro[3,2-c]pyrano[3,2-g]chromen-10-ol, 21-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-1(13),4(9),5,7,14,18,20-heptaen-6-ol, SCHEMBL23483682, DTXSID40954619, CHEBI:185464, BDBM50244365, LMPK12070099, methoxy-dimethyl-(3-methylbut-2-enyl)[?]ol, 13-Methoxy-3,3-dimethyl-11-(3-methyl-but-2-enyl)-7a,12a-dihydro-3H,7H-benzo[4,5]furo[3,2-c]pyrano[3,2-g]chromen-10-ol, 13-Methoxy-3,3-dimethyl-11-(3-methylbut-2-en-1-yl)-7a,12a-dihydro-3H,7H-benzo[4,5]furo[2,3-d]benzo[1,2-b:5,4-b']dipyran-10-ol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | COcccOCCC6Occ5cccc6CC=CC)C)))))O)))))))))))ccc6C=CCO6)C)C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1COC2CC3OCC4C5CCCCC5OC4C3CC2C1 |
| Classyfire Subclass | Furanoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 725.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 21-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-6-ol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H28O5 |
| Scaffold Graph Node Bond Level | C1=Cc2cc3c(cc2OC1)OCC1c2ccccc2OC31 |
| Inchi Key | FUNJPZFUOULIEZ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | gangetin, gangetin-(7,12alpha-dihydro-13-methoxy-3,3-dimethyl-11-13-methyl-2-butenyl)-3h |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cC=CC, cO, cOC |
| Compound Name | Gangetin |
| Exact Mass | 420.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 420.5 |
| 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/C26H28O5/c1-14(2)6-7-16-19(27)9-8-15-18-13-29-21-12-20-17(10-11-26(3,4)31-20)24(28-5)22(21)25(18)30-23(15)16/h6,8-12,18,25,27H,7,13H2,1-5H3 |
| Smiles | CC(=CCC1=C(C=CC2=C1OC3C2COC4=C3C(=C5C=CC(OC5=C4)(C)C)OC)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 Desmodium Gangeticum (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084