(E)-N-[2-[5-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-1H-indol-3-yl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
PubChem CID: 5318459
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCC1CCC2CCC(CCCC3CCCCC3)CC12)CCC1CCCCC1 |
| Np Classifier Class | Cinnamic acid amides |
| Deep Smiles | OC[C@@H][C@@H]cccccc6)OC)))O)))))O))Occcccc6)cCCNC=O)/C=C/cccccc6))O)))))))))))c[nH]5 |
| Heavy Atom Count | 38.0 |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)NCCC1CNC2CCC(OCCC3CCCCC3)CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-N-[2-[5-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-1H-indol-3-yl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H30N2O7 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)NCCc1c[nH]c2ccc(OCCc3ccccc3)cc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LMWMSKRQOYZVFO-SWBAOWADSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2068965517241379 |
| Logs | -4.578 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.728 |
| Synonyms | ipobscurine b |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c/C=C/C(=O)NC, cO, cOC, c[nH]c |
| Compound Name | (E)-N-[2-[5-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-1H-indol-3-yl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.205 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 518.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -4.961956568421053 |
| Inchi | InChI=1S/C29H30N2O7/c1-37-26-14-19(5-10-25(26)34)29(36)27(17-32)38-22-8-9-24-23(15-22)20(16-31-24)12-13-30-28(35)11-4-18-2-6-21(33)7-3-18/h2-11,14-16,27,29,31-34,36H,12-13,17H2,1H3,(H,30,35)/b11-4+/t27-,29+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@H]([C@H](CO)OC2=CC3=C(C=C2)NC=C3CCNC(=O)/C=C/C4=CC=C(C=C4)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Obscura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all