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2,16α,20,25-tetrahydroxy-9β-methyl-10α-19-norlanosta-1,5,23(E)-triene-3,11,22-trione (2222-07-3)

Identification
Name:2,16α,20,25-tetrahydroxy-9β-methyl-10α-19-norlanosta-1,5,23(E)-triene-3,11,22-trione
Synonyms:19-Nor-9b,10a-lanosta-1,5,23-triene-3,11,22-trione, 2,16a,20,25-tetrahydroxy-9-methyl-(8CI); Elatericin B (6CI); Cucurbitacin I; JSI 124; NSC 521777
CAS:2222-07-3
EINECS: 218-736-8
Molecular Formula: C30H42O7
Molecular Weight: 514.65
InChI: InChI=1/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1
Molecular Structure: (C30H42O7) 19-Nor-9b,10a-lanosta-1,5,23-triene-3,11,22-trione, 2,16a,20,25-tetrahydroxy-9-methyl-(8CI); Elateri...
Properties
Transport:UN 2811
Melting Point: 148-150°C
Flash Point: 390.1°C
Boiling Point: 698.3°Cat760mmHg
Density:1.26g/cm3
Refractive index:1.593
Specification:

 The cas register number of Cucurbitacin I is 2222-07-3. It also can be called as 2,16a,20,25-Tetrahydroxy-9b-methyl-10a-19-norlanosta-1,5,23(E)-triene-3,11,22-trione and the Systematic name about this chemical is (8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione. It belongs to the Tri-Terpenoids.

Physical properties about Cucurbitacin I are: (1)ACD/LogP: 2.06; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.06; (4)ACD/LogD (pH 7.4): 2.04 ; (5)#H bond acceptors: 7; (6)#H bond donors: 4; (7)#Freely Rotating Bonds: 9; (8)Polar Surface Area: 132.13Å2; (9)Index of Refraction: 1.593; (10)Molar Refractivity: 138.27 cm3; (11)Molar Volume: 407.6 cm3; (12)Polarizability: 54.81x10-24cm3; (13)Surface Tension: 57.4 dyne/cm; (14)Enthalpy of Vaporization: 119.69 kJ/mol; (15)Vapour Pressure: 9.7E-24 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is very toxic if swallowed. When you are using it, wear suitable protective clothing and gloves, and also not breathe dust, keep locked up, after contact with skin, wash immediately with plenty of soap-suds. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: CC(CO)=CC(=O)CC(C)(O)C3C(O)CC4(C)C2CC=C1C(C=C(O)C(=O)C1(C)C)C2(C)C(=O)CC34C
(2)InChI: InChI=1/C30H42O7/c1-16(15-31)10-17(32)12-29(6,37)24-21(34)13-27(4)22-9-8-18-19(11-20(33)25(36)26(18,2)3)30(22,7)23(35)14-28(24,27)5/h8,10-11,19,21-22,24,31,33-34,37H,9,12-15H2,1-7H3
(3)InChIKey: OGQKEIDABATAPW-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C30H42O7/c1-16(15-31)10-17(32)12-29(6,37)24-21(34)13-27(4)22-9-8-18-19(11-20(33)25(36)26(18,2)3)30(22,7)23(35)14-28(24,27)5/h8,10-11,19,21-22,24,31,33-34,37H,9,12-15H2,1-7H3
(5)Std. InChIKey: OGQKEIDABATAPW-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 5mg/kg (5mg/kg)   Chimica Therapeutica. Vol. 4, Pg. 459, 1969.

Biological Activity: Selective inhibitor of STAT3/JAK2 signaling. Inhibits the activation of STAT3 and JAK2 and displays no activity on Src, Akt, ERK and JNK. Suppresses phosphotyrosine levels of STAT3, inhibits STAT3 DNA binding and STAT3-mediated gene expression. Induces apoptosis in cell lines expressing constitutively active tyrosine-phosphorylated STAT3.
Flash Point: 390.1°C
Storage Temperature: −20°C
Safety Data
Hazard Symbols T+:Verytoxic
 

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