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| CAS No.: | 4682-50-2 |
|---|---|
| Name: | Trichoderonin |
| Molecular Structure: | |
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| Formula: | C17H24O4 |
| Molecular Weight: | 292.375 |
| Synonyms: | CAS# 4682-50-2;Trichodermin;(2S,5R,10R)-5,5a,8-Trimethyl-2,3,4,5,5a,6,7,9a-octahydrospiro[2,5-methano-1-benzoxepine-10,2-oxiran]-4-yl acetate;12,13-Epoxytrichothec-9-en-4-ol acetate;Trichothec-9-en-4.beta.-ol, 12, 13-epoxy-, acetate;Trichothec-9-en-4-ol, 12,13-epoxy-, acetate, (4beta)-;Trichothec-9-en-4-ol,12,13-epoxy-,acetate,(4a)-;Trichothec-9-en-4beta-ol, 12,13-epoxy-,, acetate (8CI);Trichothec-9-en-4.beta.-ol, 12, 13-epoxy-,, acetate;Trichothec-9-en-4-ol, 12,13-epoxy-, acetate, (4.beta.)-;Trichothec-9-en-4-ol, 12,13-epoxy-, acetate;Trichoderonin;WG 696; |
| Density: | 1.19g/cm3 |
| Melting Point: | 46°, 58-60° (Colvin) |
| Boiling Point: | 371.2°Cat760mmHg |
| Flash Point: | 161°C |
| PSA: | 48.06000 |
| LogP: | 2.61090 |
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Specification
The Trichodermin, with the CAS registry number 4682-50-2.It belongs to the product Medicine raw materials. This chemical's molecular formula is C17H24O4 and molecular weight is 292.37. What's more, Its systematic name is Trichothec-9-en-4-ol, 12,13-epoxy-, acetate. It is antifungal metabolite from several fungi, mainly Trichoderma viride. The Trichodermin inhibits protein synthesis by binding to ribosomes, proposed as antifungal and antineoplastic, used as tool in cellular biochemistry.
Physical properties about Trichodermin are: (1)ACD/LogP: 2.634; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.63; (4)ACD/LogD (pH 7.4): 2.63; (5)ACD/BCF (pH 5.5): 59.11; (6)ACD/BCF (pH 7.4): 59.11 ; (7)ACD/KOC (pH 5.5): 645.31; (8)ACD/KOC (pH 7.4): 645.31; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.545; (13)Molar Refractivity: 77.569 cm3; (14)Molar Volume: 245.233 cm3; (15)Surface Tension: 42.4090003967285 dyne/cm; (16)Density: 1.192 g/cm3; (17)Flash Point: 160.98 °C; (18)Enthalpy of Vaporization: 61.823 kJ/mol; (19)Boiling Point: 371.232 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:CC(=O)OC1C[C@H]3O[C@@H]4/C=C(/C)CC[C@]4(C)[C@]1(C)[C@@]23CO2;
(2)Std. InChI:InChI=1S/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13?,14-,15+,16-,17+/m1/s1;
(3)Std. InChIKey:HNEGCRMUYSKRRR-IKDFJIFVSA-N.
The toxicity data of Trichodermin as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 500mg/kg (500mg/kg) | Bulletin du Cancer. Vol. 73, Pg. 402, 1986. | |
| mouse | LD50 | subcutaneous | 500mg/kg (500mg/kg) | Netherlands Application Patent Document. Vol. #302527, |