[4-[(E)-3-[3-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butylamino]propylamino]-3-oxoprop-1-enyl]phenyl] (2S)-2-[8-(acetyloxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoate
PubChem CID: 9940744
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCCCCCCCC(C)CCC1CCC(CC(C)CC2CC(C)C3CC4CC5CCCCC5CC4C3C2)CC1)CCC1CCCCC1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | CC[C@]ccc-cncccccc6cc%10Cn%13c=O)c%17COC=O)C)))))))))))))))))))))C=O)Occcccc6))/C=C/C=O)NCCCNCCCCNC=O)/C=C/cccccc6))O)))))))))))))))))))))))))))O |
| Heavy Atom Count | 61.0 |
| Classyfire Class | Camptothecins |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)NCCCCNCCCNC(O)CCC1CCC(OC(O)CC2CC(O)N3CC4CC5CCCCC5NC4C3C2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [4-[(E)-3-[3-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butylamino]propylamino]-3-oxoprop-1-enyl]phenyl] (2S)-2-[8-(acetyloxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoate |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C47H49N5O9 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)NCCCCNCCCNC(=O)C=Cc1ccc(OC(=O)Cc2cc3n(c(=O)c2)Cc2cc4ccccc4nc2-3)cc1 |
| Inchi Key | BWFNZIXETJNOGM-YFRDCDKQSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 21.0 |
| Synonyms | foetidin |
| Esol Class | Poorly soluble |
| Functional Groups | CNC, CO, COC(C)=O, c/C=C/C(=O)NC, c=O, cO, cOC(C)=O, cn(c)C, cnc |
| Compound Name | [4-[(E)-3-[3-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butylamino]propylamino]-3-oxoprop-1-enyl]phenyl] (2S)-2-[8-(acetyloxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoate |
| Exact Mass | 827.353 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 827.353 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 827.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C47H49N5O9/c1-3-47(59,39-28-41-44-35(27-34-9-4-5-10-40(34)51-44)29-52(41)45(57)38(39)30-60-31(2)53)46(58)61-37-19-13-33(14-20-37)16-22-43(56)50-26-8-24-48-23-6-7-25-49-42(55)21-15-32-11-17-36(54)18-12-32/h4-5,9-22,27-28,48,54,59H,3,6-8,23-26,29-30H2,1-2H3,(H,49,55)(H,50,56)/b21-15+,22-16+/t47-/m0/s1 |
| Smiles | CC[C@](C1=C(C(=O)N2CC3=CC4=CC=CC=C4N=C3C2=C1)COC(=O)C)(C(=O)OC5=CC=C(C=C5)/C=C/C(=O)NCCCNCCCCNC(=O)/C=C/C6=CC=C(C=C6)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Foetida (Plant) Rel Props:Reference:ISBN:9788190648912