Boehmenan
PubChem CID: 5274624
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| Compound Synonyms | Boehmenan, Boehmenan D, 57296-22-7, 3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, ((2R,3S)-2-(4-Hydroxy-3-methoxyphenyl)-5-(3-((3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxy)propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl)methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid, [(2R,3S)-2-(4-Hydroxy-3-methoxyphenyl)-5-(3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid, 3-((2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, pyl ester, (2E)-, CHEMBL3589242, HY-N2946, AKOS040761423, 3-(4-Hydroxy-3-methoxyphenyl)propenoic acid 3-[2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-[[[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]methyl]-7-methoxybenzofuran-5-yl]propyl ester, DA-67031, FS-10032, CS-0023572, 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 3-[(2R,3S)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-[[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]methyl]-7-methoxy-5-benzofuranyl]propyl ester, (2E)-, 3-[(2R,3S)-2-(4-hydroxy-3-methoxy-phenyl)-3-[[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydrobenzofuran-5-yl]propyl (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCC1CCC2CC(C3CCCCC3)C(CCC(C)CCC3CCCCC3)C2C1)CCC1CCCCC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | COcccCCCOC=O)/C=C/cccccc6)OC)))O))))))))))))ccc6O[C@H][C@@H]5COC=O)/C=C/cccccc6)OC)))O)))))))))))cccccc6)OC)))O |
| Heavy Atom Count | 52.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCCCC1CCC2OC(C3CCCCC3)C(COC(O)CCC3CCCCC3)C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H40O12 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCCCc1ccc2c(c1)C(COC(=O)C=Cc1ccccc1)C(c1ccccc1)O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVFZHMPISOASDF-CIQYAKOOSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.25 |
| Logs | -4.107 |
| Rotatable Bond Count | 17.0 |
| Logd | 4.012 |
| Synonyms | boehmenan |
| Esol Class | Poorly soluble |
| Functional Groups | c/C=C/C(=O)OC, cO, cOC |
| Compound Name | Boehmenan |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 712.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 712.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 712.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.6554760615384625 |
| Inchi | InChI=1S/C40H40O12/c1-46-33-19-24(7-12-30(33)41)9-15-37(44)50-17-5-6-26-18-28-29(23-51-38(45)16-10-25-8-13-31(42)34(20-25)47-2)39(52-40(28)36(21-26)49-4)27-11-14-32(43)35(22-27)48-3/h7-16,18-22,29,39,41-43H,5-6,17,23H2,1-4H3/b15-9+,16-10+/t29-,39+/m1/s1 |
| Smiles | COC1=CC(=CC2=C1O[C@H]([C@@H]2COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)OC)CCCOC(=O)/C=C/C5=CC(=C(C=C5)O)OC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Naviculare (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Boehmeria Platanifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Clematis Montana (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hibiscus Cannabinus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11314965 - 5. Outgoing r'ship
FOUND_INto/from Hibiscus Ficulneus (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Hibiscus Taiwanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all