Serpentinine
PubChem CID: 5351576
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| Compound Synonyms | Serpentinine, 36519-42-3, NSC 72123, NSC72123, Oxayohimbanium, 3,4,5,6,16,17-hexadehydro-6-((16S,19E)-19,20-didehydro-16-(methoxycarbonyl)corynan-17-yl)-16-(methoxycarbonyl)-19-methyl-, (19alpha)-, Methyl 11-[2-[(3Z)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxy-3-oxopropyl]-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,18-heptaene-19-carboxylate, HY-N1293, methyl 11-(2-((3Z)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo(2,3-a)quinolizin-2-yl)-3-methoxy-3-oxopropyl)-16-methyl-17-oxa-3-aza-13-azoniapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-1(13),2(10),4,6,8,11,18-heptaene-19-carboxylate, AKOS032948578, 3,5,6,16,17-Pentadehydro-6-[(16S,19E)-19,20-didehydro-16-(methoxycarbonyl)corynan-17-yl]-16-methoxycarbonyl-19alpha-methyl-18-oxayohimban-4-ium, DA-67548, CS-0016697, (Z)-8-(2-(3-Ethylidene-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxy-3-oxopropyl)-1-(methoxycarbonyl)-4-methyl-4,4a,5,13,14,14a-hexahydroindolo[2,3-a]pyrano[3,4-g]quinolizin-6-ium, Oxayohimbanium, 3,4,5,6,16,17-hexadehydro-6-((16S,19E)-19,20-didehydro-16-(methoxycarbonyl)corynan-17-yl)-16-(methoxycarbonyl)-19-methyl-, (19alpha)-(9CI) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3C4CCCCC4CC3C2CC1CCC1CC2CC3CCCCC3CC2C2CC3CCCCC3C12 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)CCCCNC/C/6=CC))))CCcc6[nH]cc5cccc6)))))))))))))))Ccc[n+]CCCC)OC=CC6Cc%10cc%14cccccc6[nH]9))))))))))))C=O)OC |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Corynanthean-type alkaloids |
| Scaffold Graph Node Level | CC1CN2CCC3C4CCCCC4NC3C2CC1CCC1CN2CC3COCCC3CC2C2NC3CCCCC3C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 11-[2-[(3Z)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxy-3-oxopropyl]-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,18-heptaene-19-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H45N4O5+ |
| Scaffold Graph Node Bond Level | C=C1CN2CCc3c([nH]c4ccccc34)C2CC1CCc1c[n+]2c(c3[nH]c4ccccc4c13)CC1C=COCC1C2 |
| Inchi Key | QWAUBSSAJRGKPX-ZXKDJJQISA-O |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | serpentinine |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CN(C)C, COC(C)=O, COC=C(C)C(=O)OC, c[n+](c)C, c[nH]c |
| Compound Name | Serpentinine |
| Exact Mass | 685.339 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 685.339 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 685.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C42H44N4O5/c1-5-24-19-45-15-14-27-26-10-6-8-12-34(26)43-39(27)36(45)17-29(24)31(41(47)49-3)16-25-20-46-21-32-23(2)51-22-33(42(48)50-4)30(32)18-37(46)40-38(25)28-11-7-9-13-35(28)44-40/h5-13,20,22-23,29-32,36,43H,14-19,21H2,1-4H3/p+1/b24-5+ |
| Smiles | C/C=C/1\CN2CCC3=C(C2CC1C(CC4=C[N+]5=C(CC6C(C5)C(OC=C6C(=O)OC)C)C7=C4C8=CC=CC=C8N7)C(=O)OC)NC9=CC=CC=C39 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Reference:ISBN:9789327275590 - 2. Outgoing r'ship
FOUND_INto/from Rauvolfia Tetraphylla (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042053