FADB-China

FADB-China ID	C0522
Substance Name	Streptomycin
Substance Chinese Name	链霉素
Molecular Name	Streptomycin
Molecular Chinese Name	链霉素
2D Structure
CAS Number	57-92-1
PubChem CID	19649
Formula	C21H39N7O12
IUPAC Name	2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
InChI Key	UCSJYZPVAKXKNQ-HZYVHMACSA-N
InChI	InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1
Canonical SMILES	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O
Isomeric SMILES	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O
CFM-ID 3.0	URL Link
Related links	Planting/breeding, Dining
Addition Purposes	Sterilization, Antiseptic
Molecular Synonyms	57-92-1 Agrimycin Strepcen Gerox Streptomicina Agrept Neodiestreptopab Streptomycin Streptomycin A Streptomyzin
Data Uploader	MinQing Cai
Update Date	Jul 25, 2019 20:46

Property Name	Property Value
Molecular Weight	581.6
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	9
Complexity	940
Monoisotopic Mass	581.26566972
Exact Mass	581.26566972
XLogP	-8
Formal Charge	0
Heavy Atom Count	40
Defined Atom Stereocenter Count	15
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB-	0.9712
Human Intestinal Absorption	HIA-	0.8824
Caco-2 Permeability	Caco2-	0.6968
P-glycoprotein Substrate	Substrate	0.5531
P-glycoprotein Inhibitor	Non-inhibitor	0.7577
P-glycoprotein Inhibitor	Non-inhibitor	0.8382
Renal Organic Cation Transporter	Non-inhibitor	0.7782
Distribution
Subcellular localization	Lysosome	0.4518
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7053
CYP450 2D6 Substrate	Non-substrate	0.8177
CYP450 3A4 Substrate	Non-substrate	0.5275
CYP450 1A2 Inhibitor	Non-inhibitor	0.9045
CYP450 2C9 Inhibitor	Non-inhibitor	0.9072
CYP450 2D6 Inhibitor	Non-inhibitor	0.9230
CYP450 2C19 Inhibitor	Non-inhibitor	0.9026
CYP450 3A4 Inhibitor	Non-inhibitor	0.8867
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8818
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9924
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9009
AMES Toxicity	AMES toxic	0.9107
Carcinogens	Non-carcinogens	0.9528
Fish Toxicity	Low FHMT	0.7366
Tetrahymena Pyriformis Toxicity	High TPT	0.9400
Honey Bee Toxicity	Low HBT	0.5908
Biodegradation	Not ready biodegradable	0.9821
Acute Oral Toxicity	IV	0.6171
Carcinogenicity (Three-class)	Non-required	0.5741

Model	Value	Unit
Aqueous solubility	-2.0122	LogS
Caco-2 Permeability	-0.5128	LogPapp, cm/s
Rat Acute Toxicity	1.8409	LD50, mol/kg
Fish Toxicity	1.5640	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2635	pIGC50, ug/L

Related Foods

Name	Source	PubChem Link
Vibriomycin	, CAC Veterinary Drug	Link
Dihydrostreptomycin	, CAC Veterinary Drug	Link
Dihydrostreptomycin	, CAC Veterinary Drug	Link
UNII-CW25IKJ202	FRCD	Link
Dihydrostreptomycin sulfate	ToxCast & Tox21 Chemicals	Link
Streptomycin sulfate (2:3)	FRCD	Link

Title	DOI/PubMed/ISSN
食品快速检测方法征集目录