Schweinine
PubChem CID: 164334
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| Compound Synonyms | Schweinine, 133084-04-5, [(11R,17S)-17-[(4-hydroxyphenyl)methyl]-18,23-dioxo-1,6,10,22-tetrazatricyclo[9.7.6.112,16]pentacosa-12(25),13,15-trien-15-yl] acetate, 1,6,10,22-Tetraazatricyclo(9.7.6.112,16)pentacosa-12(25),13,15-triene-18,23-dione, 15-(acetyloxy)-17-((4-hydroxyphenyl)methyl)-, (11R-(11R*,17S*))-, ((11R,17S)-17-((4-hydroxyphenyl)methyl)-18,23-dioxo-1,6,10,22-tetrazatricyclo(9.7.6.112,16)pentacosa-12(25),13,15-trien-15-yl) acetate, DTXSID80927928, AKOS040753981, 1,6,10,22-Tetraazatricyclo[9.7.6.112,16]pentacosa-12(25),13,15-triene-18,23-dione, 15-(acetyloxy)-17-[(4-hydroxyphenyl)methyl]-, (11R,17S)- (9CI), 23-Hydroxy-17-[(4-hydroxyphenyl)methyl]-18-oxo-1,6,10,22-tetraazatricyclo[9.7.6.1~12,16~]pentacosa-12(25),13,15,22-tetraen-15-yl acetate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC2CCCCCCCCCC(C1)C1CCCC(C1)C(CC1CCCCC1)C2C |
| Np Classifier Class | Polyamines |
| Deep Smiles | Occcccc6))C[C@@H]C=O)NCCCCNCCCN[C@@H]ccc%16ccc6))OC=O)C)))))))CC=O)NCCC%17 |
| Heavy Atom Count | 39.0 |
| Scaffold Graph Node Level | OC1CC2NCCCNCCCCN(CCCN1)C(O)C(CC1CCCCC1)C1CCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 802.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(11R,17S)-17-[(4-hydroxyphenyl)methyl]-18,23-dioxo-1,6,10,22-tetrazatricyclo[9.7.6.112,16]pentacosa-12(25),13,15-trien-15-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H40N4O5 |
| Scaffold Graph Node Bond Level | O=C1CC2NCCCNCCCCN(CCCN1)C(=O)C(Cc1ccccc1)c1cccc2c1 |
| Inchi Key | LSZMIIMBHCIRKT-RRPNLBNLSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | schweinine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C(C)=O, CNC, CNC(C)=O, cO, cOC(C)=O |
| Compound Name | Schweinine |
| Exact Mass | 536.3 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.3 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 536.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H40N4O5/c1-21(35)39-28-11-8-23-19-25(28)26(18-22-6-9-24(36)10-7-22)30(38)34-16-3-2-12-31-13-4-14-32-27(23)20-29(37)33-15-5-17-34/h6-11,19,26-27,31-32,36H,2-5,12-18,20H2,1H3,(H,33,37)/t26-,27+/m0/s1 |
| Smiles | CC(=O)OC1=C2C=C(C=C1)[C@H]3CC(=O)NCCCN(CCCCNCCCN3)C(=O)[C@H]2CC4=CC=C(C=C4)O |
| 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 Schweinfurthia Papilionacea (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Schweinfurthia Sphaerocarpa (Plant) Rel Props:Reference:ISBN:9788172363093