Aphelandrine
PubChem CID: 11225639
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Aphelandrine, APHELANDRIN, 5FP0U18G3V, (+)-APHELANDRINE, 69721-57-9, UNII-5FP0U18G3V, APHELANDRINE, (+)-, (11S,17S,18S)-17-(4-hydroxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione, 4H-1,16-ETHENO-5,15-(PROPANIMINOETHANO)FURO(3,4-L)(1,5,10)TRIAZACYCLOHEXADECINE-4,21-DIONE, 3,3A,6,7,8,9,10,11,12,13,14,15-DODECAHYDRO-3-(4-HYDROXYPHENYL)-, (3S,3AS,15S)-, (11S,17S,18S)-17-(4-hydroxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo(9.8.6.212,15.014,18)heptacosa-12,14,26-triene-19,24-dione, Q27262003 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 103.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC2CCCCCCCCCC(C1)C1CCC3CC(C4CCCCC4)C(C2C)C3C1 |
| Np Classifier Class | Polyamines |
| Deep Smiles | Occcccc6))[C@H]Occ[C@@H]5C=O)NCCCCNCCCN[C@H]cc%16)cc%18)))CC=O)NCCC%17 |
| Heavy Atom Count | 36.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | OC1CC2NCCCNCCCCN(CCCN1)C(O)C1C3CC2CCC3OC1C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (11S,17S,18S)-17-(4-hydroxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H36N4O4 |
| Scaffold Graph Node Bond Level | O=C1CC2NCCCNCCCCN(CCCN1)C(=O)C1c3cc2ccc3OC1c1ccccc1 |
| Inchi Key | ASCIWXOCZAWSON-MSLLRLGPSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | aphelandrine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C(C)=O, CNC, CNC(C)=O, cO, cOC |
| Compound Name | Aphelandrine |
| Exact Mass | 492.274 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.274 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 492.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H36N4O4/c33-21-8-5-19(6-9-21)27-26-22-17-20(7-10-24(22)36-27)23-18-25(34)31-14-4-16-32(28(26)35)15-2-1-11-29-12-3-13-30-23/h5-10,17,23,26-27,29-30,33H,1-4,11-16,18H2,(H,31,34)/t23-,26-,27+/m0/s1 |
| Smiles | C1CCN2CCCNC(=O)C[C@@H](C3=CC4=C(C=C3)O[C@@H]([C@H]4C2=O)C5=CC=C(C=C5)O)NCCCNC1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Premna Corymbosa (Plant) Rel Props:Reference:ISBN:9788172361150 - 2. Outgoing r'ship
FOUND_INto/from Premna Serratifolia (Plant) Rel Props:Reference:ISBN:9788185042138