[(1S,8S,10S,11R,13S)-3-hydroxy-4,11,12-trimethoxy-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
PubChem CID: 21769937
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CC2CC3CC24CCCC4(C1)C1CCCCC31 |
| Np Classifier Class | Hasubanan alkaloids |
| Deep Smiles | COcccccc6O)))/C=C/C=O)O[C@H]C[C@]CCN[C@]5[C@@]C9OC)))OC))O[C@H]cc%10cO)ccc6))OC))))))C5 |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Hasubanan alkaloids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CC2OC3CC24NCCC4(C1)C1CCCCC31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 963.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,8S,10S,11R,13S)-3-hydroxy-4,11,12-trimethoxy-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H33NO9 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CC2OC3CC24NCCC4(C1)c1ccccc13 |
| Inchi Key | YYOXLLHHBARIFS-UYKHCPJDSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | hernandifoline, stephisoferuline |
| Esol Class | Moderately soluble |
| Functional Groups | CNC, COC, CO[C@](C)(C)OC, c/C=C/C(=O)OC, cO, cOC |
| Compound Name | [(1S,8S,10S,11R,13S)-3-hydroxy-4,11,12-trimethoxy-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate |
| Exact Mass | 539.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 539.216 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 539.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H33NO9/c1-34-19-8-5-16(13-18(19)31)6-10-23(32)38-22-14-27-11-12-30-28(27)15-21(39-29(28,37-4)26(22)36-3)17-7-9-20(35-2)25(33)24(17)27/h5-10,13,21-22,26,30-31,33H,11-12,14-15H2,1-4H3/b10-6+/t21-,22-,26?,27-,28-,29-/m0/s1 |
| Smiles | COC1[C@H](C[C@]23CCN[C@]24[C@]1(O[C@@H](C4)C5=C3C(=C(C=C5)OC)O)OC)OC(=O)/C=C/C6=CC(=C(C=C6)OC)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Hernandiifolia (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Stephania Japonica (Plant) Rel Props:Reference:ISBN:9788172363130