| Phytochemical Name : Monocrotaline |
| PCNDIDM0141 |
| Pubchem CID : 9415 |
| Molecular formula: C16H23NO6 |
| Canonical SMILES : CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O |
Synonymes : monocrotaline|Crotaline|315-22-0|Monocrotalin|(-)-Monocrotaline|NCI-C56462|NSC 28693|CCRIS 416|CHEBI:6980|HSDB 3513|Retronecine cyclic 2,3-dihydroxy-2,3,4-trimethylglutarate|A 6080|BRN 0048732|(13-alpha,14-alpha)-14,19-Dihydro-12,13-dihydroxy-20-norcrotalanan-11,15-dione|UNII-73077K8HYV|MLS002153902|DTXSID9020902|14,19-Dihydro-12,13-dihydroxy-20-norcrotolanan-11,15-dione|73077K8HYV|20-Norcrotalanan-11,15-dione, 14,19-dihydro-12,13-dihydroxy-, (13alpha,14alpha)-|(3R,4R,5R,13aR,13bR)-4,5-dihydroxy-3,4,5-trimethyl-4,5,8,10,12,13,13a,13b-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione|NCGC00164256-01|12-beta,13-beta-Dihydroxy-12-alpha,13-alpha,14-alpha-trimethylcrotal-1-enine|14,19-Dihydro-12,13-dihydroxy(13-alpha,14-alpha)-20-norcrotalanan-11,15-dione|(2,3,4-gh)pyrrolizine-2,6(3H)-dione, (4,5,8,10,12,13,13a,13b)-octahydro-4,5-dihydroxy-3,4,5-trimethyl-2H-(1,6)dioxacycloundecino-|4-27-00-06660 (Beilstein Handbook Reference)|DTXCID50902|20-Norcrotalanan-11,15-dione, 14,19-dihydro-12,13-dihydroxy-, (13-alpha,14-alpha)-|2H-(1,6)Dioxacycloundecino(2,3,4-gh)pyrrolizine-2,6(3H)-dione, 4,5,8,10,12,13,13a,13b-octahydro-4,5-dihydroxy-3,4,5-trimethyl-, (3R,4R,5R,13aR,13bR)-|2H-[1,6]Dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione, 4,5,8,10,12,13,13a,13b-octahydro-4,5-dihydroxy-3,4,5-trimethyl-, (3R,4R,5R,13aR,13bR)-|SR-01000838886|NSC-28693|20-Norcrotalanan-11,15-dione, 14,19-dihydro-12,13-dihydroxy-, (13.alpha.,14.alpha.)-|CAS-315-22-0|Prestwick_338|Spectrum_001224|Prestwick0_000603|Prestwick1_000603|Prestwick2_000603|Prestwick3_000603|Spectrum2_000906|Spectrum3_000947|Spectrum4_001057|Spectrum5_001233|MONOCROTALINE [MI]|D0G6AB|MONOCROTALINE [HSDB]|MONOCROTALINE [IARC]|BSPBio_000506|KBioGR_001354|KBioSS_001704|DivK1c_000959|SCHEMBL164486|SPECTRUM1502252|SPBio_000752|SPBio_002725|BPBio1_000558|CHEMBL521035|MEGxp0_001899|ACon0_000305|ACon1_000179|HMS502P21|KBio1_000959|KBio2_001704|KBio2_004272|KBio2_006840|KBio3_002014|Monocrotaline, analytical standard|NINDS_000959|HMS1569J08|HMS1921P04|HMS2096J08|HMS2235J12|HY-N0750|Tox21_112094|Tox21_201509|Tox21_302874|BDBM50480309|CCG-39621|MFCD00084656|s3812|AKOS015969712|AKOS032962048|Tox21_112094_1|CS-6164|FS-5652|LS-7530|SDCCGMLS-0066675.P001|IDI1_000959|NCGC00179538-01|NCGC00179538-02|NCGC00179538-03|NCGC00256518-01|NCGC00259060-01|NCGC00262539-03|AC-34918|SMR001233251|JACS 72: 158 (1950)|Q-100395|SR-01000838886-3|SR-01000838886-4|BRD-K65508953-001-05-5|BRD-K65508953-001-08-9|Q27107379|(13-alpha,14-alpha)-14,19-dihydro-12,13-dihydroxy-20-norcrotolanan-11,15-dione|(1R,4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0??,??]hexadec-10-ene-3,7-dione|(1R,4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione|(3R,4R,5R,8a1R,13aR)-4,5-Dihydroxy-3,4,5-trimethyl-4,5,8,8a1,10,12,13,13a-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione|(3S,4S,5R,13aR)-4,5-dihydroxy-3,4,5-trimethyl-4,5,8,10,12,13,13a,13b-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione|109525-74-8|2H-(1,6)DIOXACYCLOUNDECINO(2,3,4-GH)PYRROLIZINE-2,6(3H)-DIONE, 4,5,8,10,12,13,13A,13B-OCTAHYDRO-4,5-DIHYDROXY-3,4,5-TRIMETHYL-, (3R-(3R*,4R*,5R*,13AR*,13BR*))-|rel-(3R,4R,5R,8a1R,13aR)-4,5-Dihydroxy-3,4,5-trimethyl-4,5,8,8a1,10,12,13,13a-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione |
| Structure | |
| 3D structure | 2D structure |
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| Log Po/w (iLOGP) : 2.860 |
| Log Po/w (XLOGP3) : -0.730 |
| Log Po/w (WLOGP) : -0.770 |
| Log Po/w (MLOGP) : 0.240 |
| Log Po/w (SILICOS-IT) : 0.240 |
| Consensus Log Po/w : 0.370 |

