Fusicoccin
Thuốc Gốc
Small Molecule
CAS: 20108-30-9
CTHH: C36H56O12
PTK: 680.8226
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
680.8226
Monoisotopic mass
680.377177256
InChI
InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22+,23-,26+,27-,29+,30+,31+,32+,33-,34-,36+/m1/s1
InChI Key
InChIKey=KXTYBXCEQOANSX-MQYZIMMHSA-N
IUPAC Name
(2S)-2-[(3R,4R,8S,9S,10R,11R,14R)-8-{[(2S,3S,4R,5S,6S)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-6-yl]propyl acetate
Traditional IUPAC Name
(2S)-2-[(3R,4R,8S,9S,10R,11R,14R)-8-{[(2S,3S,4R,5S,6S)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-6-yl]propyl acetate
SMILES
COC[C@@H]1CC[C@@H]2[C@@H](C)[C@H](O)[C@@H](O[C@H]3O[C@@H](COC(C)(C)C=C)[C@H](O)[C@@H](OC(C)=O)[C@@H]3O)C3=C(C[C@@H](O)[C@]3(C)\C=C1/2)[C@H](C)COC(C)=O
Độ hòa tan
8.49e-02 g/l
logP
1.35
logS
-3.9
pKa (strongest acidic)
12.24
pKa (Strongest Basic)
-3
PSA
170.44 Å2
Refractivity
175.76 m3·mol-1
Polarizability
73.73 Å3
Rotatable Bond Count
14
H Bond Acceptor Count
10
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Wikipedia
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