Lappaol E
PubChem CID: 73425454
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Lappaol E, UNII-8882OGD76K, 8882OGD76K, 2(3H)-Furanone, dihydro-4-((4-(2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethoxy)-3-methoxyphenyl)methyl)-3-((4-hydroxy-3-methoxyphenyl)methyl)-, 64855-02-3, Q27269897 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CC2CCC(CCCC3CCCCC3)CC2)C1CC1CCCCC1 |
| Np Classifier Class | Dibenzylbutyrolactone lignans, Neolignans |
| Deep Smiles | COcccccc6OCCcccccc6)OC)))O)))))O))CO)))))))C[C@H]COC=O)[C@@H]5Ccccccc6)OC)))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | OC1OCC(CC2CCC(OCCC3CCCCC3)CC2)C1CC1CCCCC1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 782.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-4-[[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H34O10 |
| Scaffold Graph Node Bond Level | O=C1OCC(Cc2ccc(OCCc3ccccc3)cc2)C1Cc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ASYBYLYCBSRGRZ-KWCNVUSUSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3666666666666666 |
| Logs | -4.142 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.742 |
| Synonyms | lappaol e |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)=O, cO, cOC |
| Compound Name | Lappaol E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 554.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.980370400000002 |
| Inchi | InChI=1S/C30H34O10/c1-36-25-12-18(4-7-22(25)32)11-21-20(16-39-30(21)35)10-17-5-9-24(27(13-17)38-3)40-28(15-31)29(34)19-6-8-23(33)26(14-19)37-2/h4-9,12-14,20-21,28-29,31-34H,10-11,15-16H2,1-3H3/t20-,21+,28?,29?/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@@H]2[C@H](COC2=O)CC3=CC(=C(C=C3)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)O |
| Nring | 4.0 |
| 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:Source_db:cmaup_ingredients;npass_chem_all