Spectinomycin

Details

• Internal ID: 4e9c310e-be09-446a-854a-bc26264d456a
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,4-dioxanes
• IUPAC Name: (1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one
• InChI: InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
• InChI Key: UNFWWIHTNXNPBV-WXKVUWSESA-N
• Popularity: 3,269 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄N₂O₇
• Molecular Weight: 332.35 g/mol
• Exact Mass: 332.15835111 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: -3.10
• Atomic LogP (AlogP): -2.93
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 2

Synonyms

• 1695-77-8
• actinospectacin
• Espectinomicina
• Trobicin
• Antibiotic 2233wp
• Spectam
• Togamycin
• Spectinomycine
• Spectinomycinum
• Spectinomicina [Italian]
• Actinospectacina [Italian]
• Prospec
• Adspec
• Spectinomycin hydrochloride
• Spectinomycine [INN-French]
• Spectinomycinum [INN-Latin]
• Espectinomicina [INN-Spanish]
• M-141
• Spectinomycin dihydrochloride
• 93AKI1U6QF
• CHEBI:9215
• SCM
• CHX-3101
• Spectinomycin (INN)
• Actinospectacina
• SPECTINOMYCIN [INN]
• (1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one
• 4H-Pyrano(2,3-b)(1,4)benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-
• 4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-
• M 141
• U 18409
• 22189-32-8
• Spectinomycin [INN:BAN]
• (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one
• 4H-Pyrano(2,3-b)(1,4)benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-
• U 18409 E
• XK 43-1
• U-18409E
• EINECS 216-911-3
• UNII-93AKI1U6QF
• Spectinomycin HCl/ Sulphate
• BRN 2171701
• SR-05000001868
• (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-3,5a,6,7,8,9,9a,10a-octahydro-2H-benzo[[?]]pyrano[[?]][1,4]dioxin-4-one
• Prospec (TN)
• Adspec (TN)
• SPCM
• NSC132679
• NSC248616
• Spectrum_000954
• Prestwick0_000804
• Prestwick1_000804
• Prestwick2_000804
• Prestwick3_000804
• Spectrum2_001315
• Spectrum3_000898
• Spectrum4_000993
• Spectrum5_001407
• SPECTINOMYCIN [MI]
• SCHEMBL3533
• CHEMBL1167
• BSPBio_000667
• KBioGR_001425
• KBioSS_001434
• SPECTINOMYCIN [VANDF]
• DivK1c_000137
• SPECTINOMYCIN [MART.]
• SPBio_001409
• SPBio_002588
• SPECTINOMYCIN [WHO-DD]
• BPBio1_000735
• Actinospectacin; Antibiotic 2233wp; Espectinomicina;Togamycin; Trobicin
• DTXSID9023592
• GTPL11127
• KBio1_000137
• KBio2_001434
• KBio2_004002
• KBio2_006570
• KBio3_001816
• NINDS_000137
• HMS2089C03
• SPECTINOMYCIN [GREEN BOOK]
• HY-B1828
• AKOS015961272
• CCG-208273
• DB00919
• IDI1_000137
• SMP1_000276
• NCGC00017354-02
• NCGC00017354-03
• NCGC00017354-04
• NCGC00142531-01
• NCGC00142531-02
• AC-13570
• NCI60_000023
• SBI-0051514.P003
• CS-0013897
• C02078
• D08526
• U18409
• AB00642548-10
• AB00642548-11
• AB00642548_12
• AB00642548_13
• A878657
• Q416154
• U-18409
• ACTINOSPECTACIN; ESPECTINOMICINA; CHX-3101
• SR-05000001868-4
• ETHYL2-ANILINO-4-CHLORO-5-FORMYL-3-THIOPHENECARBOXYLATE
• (1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0^{3,8}]tetradecan-7-one
• (2r,4ar,5ar,6s,7s,8r,9s,9ar,10as)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)octahydro-2h-benzo[b]pyrano[2,3-e][1,4]dioxin-4(3h)-one
• (2R-(2.ALPHA.,4A.BETA.,5A.BETA.,6.BETA.,7.BETA.,8.BETA.,9.ALPHA.,9A.ALPHA.,10A.BETA.))-DECAHYDRO-4A,7,9-TRIHYDROXY-2-METHYL-6,8-BIS(METHYLAMINO)-4H-PYRANO(2,3-B)(1,4)BENZODIOXIN-4-ONE

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8516	85.16%
Caco-2	-	0.7609	76.09%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.3675	36.75%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.9373	93.73%
OATP1B3 inhibitior	+	0.9502	95.02%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8841	88.41%
P-glycoprotein inhibitior	-	0.8484	84.84%
P-glycoprotein substrate	-	0.7829	78.29%
CYP3A4 substrate	+	0.5507	55.07%
CYP2C9 substrate	-	0.7936	79.36%
CYP2D6 substrate	-	0.6635	66.35%
CYP3A4 inhibition	-	0.8434	84.34%
CYP2C9 inhibition	-	0.9182	91.82%
CYP2C19 inhibition	-	0.9025	90.25%
CYP2D6 inhibition	-	0.9230	92.30%
CYP1A2 inhibition	-	0.9045	90.45%
CYP2C8 inhibition	-	0.9251	92.51%
CYP inhibitory promiscuity	-	0.9254	92.54%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5741	57.41%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9558	95.58%
Skin irritation	-	0.7893	78.93%
Skin corrosion	-	0.9355	93.55%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7497	74.97%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.8625	86.25%
skin sensitisation	-	0.8588	85.88%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.7840	78.40%
Acute Oral Toxicity (c)	III	0.7909	79.09%
Estrogen receptor binding	-	0.5410	54.10%
Androgen receptor binding	-	0.5705	57.05%
Thyroid receptor binding	+	0.7324	73.24%
Glucocorticoid receptor binding	+	0.5865	58.65%
Aromatase binding	+	0.5547	55.47%
PPAR gamma	+	0.5617	56.17%
Honey bee toxicity	-	0.8959	89.59%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	-	0.7669	76.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.43%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.18%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.67%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.47%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.21%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.05%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.77%	93.04%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.41%	96.61%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.26%	93.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.06%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.32%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15541
• LOTUS: LTS0116973
• wikiData: Q416154