Arctignan B
PubChem CID: 73425486
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| Compound Synonyms | Arctignan B, UNII-PG361FEC2M, PG361FEC2M, 155661-09-9, 2(3H)-Furanone, dihydro-4-((4-hydroxy-3-(2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)-2-oxoethyl)-5-methoxyphenyl)methyl)-3-((4-hydroxy-3-methoxyphenyl)methyl)-, (3R,4R)-rel-, Q27286532 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCC(CC2CCC(C)C2CC2CCCCC2)C1)C1CCCCC1 |
| Np Classifier Class | Dibenzylbutyrolactone lignans, Neolignans |
| Deep Smiles | COcccC[C@H]COC=O)[C@@H]5Ccccccc6)OC)))O))))))))))))ccc6O))CC=O)cccccc6)OC)))O))))))CO |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | OC(CC1CCCC(CC2COC(O)C2CC2CCCCC2)C1)C1CCCCC1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 837.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-4-[[4-hydroxy-3-[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H32O10 |
| Scaffold Graph Node Bond Level | O=C(Cc1cccc(CC2COC(=O)C2Cc2ccccc2)c1)c1ccccc1 |
| Inchi Key | GOKVVQBVCONTLA-RJKSWSIASA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | arctignan b |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)=O, cC(C)=O, cO, cOC |
| Compound Name | Arctignan B |
| Exact Mass | 552.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 552.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H32O10/c1-37-25-11-16(4-6-23(25)32)9-20-19(15-40-30(20)36)8-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,31-33,35H,8-9,14-15H2,1-3H3/t19-,20+,22?/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)C(CO)C(=O)C2=CC(=C(C=C2)O)OC)C[C@H]3COC(=O)[C@@H]3CC4=CC(=C(C=C4)O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Reference:ISBN:9788185042145