Lappaol C
PubChem CID: 46173978
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | LAPPAOL C, UNII-9R9RZN471Y, 9R9RZN471Y, NSC-287068, 64855-00-1, 2(3H)-Furanone, dihydro-4-((4-hydroxy-3-(2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethyl)-5-methoxyphenyl)methyl)-3-((4-hydroxy-3-methoxyphenyl)methyl)-, (3R,4R)-, 2(3H)-Furanone, dihydro-4-[[4-hydroxy-3-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethyl]-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-, (3R,4R)-, CHEBI:81275, HY-N9974, AKOS040761966, CS-0227074, C17686, Q27155216, (3R,4R)-4-(3-(1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl)-4-hydroxy-5-methoxybenzyl)-3-(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CC2CCCC(CCC3CCCCC3)C2)C1CC1CCCCC1 |
| Np Classifier Class | Dibenzylbutyrolactone lignans, Neolignans |
| Deep Smiles | COcccC[C@H]COC=O)[C@@H]5Ccccccc6)OC)))O))))))))))))ccc6O))CCcccccc6)OC)))O)))))O))CO |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | OC1OCC(CC2CCCC(CCC3CCCCC3)C2)C1CC1CCCCC1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 796.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-4-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-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 | 3.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H34O10 |
| Scaffold Graph Node Bond Level | O=C1OCC(Cc2cccc(CCc3ccccc3)c2)C1Cc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWOAMGHNXHLWMX-BAOMQRJLSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3666666666666666 |
| Logs | -4.11 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.375 |
| Synonyms | lappaol c |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)=O, cO, cOC |
| Compound Name | Lappaol C |
| 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 | -4.832170400000002 |
| Inchi | InChI=1S/C30H34O10/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/h4-7,10-13,19-20,22,28,31-35H,8-9,14-15H2,1-3H3/t19-,20+,22?,28?/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)C(CO)C(C2=CC(=C(C=C2)O)OC)O)C[C@H]3COC(=O)[C@@H]3CC4=CC(=C(C=C4)O)OC |
| 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