Actinamine

Details

• Internal ID: 461abacd-67b4-43fd-825a-22614bb73f75
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Aminocyclitols and derivatives > Aminocyclitols
• IUPAC Name: (1S,3R,4S,6R)-4,6-bis(methylamino)cyclohexane-1,2,3,5-tetrol
• SMILES (Canonical): CNC1C(C(C(C(C1O)O)O)NC)O
• SMILES (Isomeric): CN[C@@H]1[C@H](C([C@H]([C@@H](C1O)NC)O)O)O
• InChI: InChI=1S/C8H18N2O4/c1-9-3-5(11)4(10-2)7(13)8(14)6(3)12/h3-14H,1-2H3/t3-,4+,5?,6+,7-,8?
• InChI Key: QRJMLIPXTTYRMQ-YWVWVNHFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₈N₂O₄
• Molecular Weight: 206.24 g/mol
• Exact Mass: 206.12665706 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: -3.20
• Atomic LogP (AlogP): -3.38
• H-Bond Acceptor: 6
• H-Bond Donor: 6
• Rotatable Bonds: 2

Synonyms

• Spectinamine
• Actinamine Dihydrochloride
• myo-Inositol, 1,3-dideoxy-1,3-bis(methylamino)-
• YCM79D7SQE
• Spectinomycin EP Impurity A
• Inositol, 1,3-dideoxy-1,3-bis(methylamino)-, myo-
• 1,3-DIDEOXY-1,3-BIS(METHYLAMINO)-MYO-INOSITOL
• SCHEMBL30002899
• CHEBI:81195
• Spectinomycin dihydrochloride EP Impurity A
• C17575
• N1-METHYL-N3-METHYL-2-EPI-D-STREPTAMINE
• Q27155140
• (1R,2r,3S,4R,5r,6S)-4,6-bis(methylamino)cyclohexane-1,2,3,5-tetraol
• SPECTINOMYCIN DIHYDROCHLORIDE PENTAHYDRATE IMPURITY A [EP IMPURITY]

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6007	60.07%
Caco-2	-	0.8313	83.13%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5865	58.65%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9634	96.34%
OATP1B3 inhibitior	+	0.9631	96.31%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9520	95.20%
P-glycoprotein inhibitior	-	0.9450	94.50%
P-glycoprotein substrate	-	0.9714	97.14%
CYP3A4 substrate	-	0.7332	73.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4560	45.60%
CYP3A4 inhibition	-	0.7829	78.29%
CYP2C9 inhibition	-	0.9104	91.04%
CYP2C19 inhibition	-	0.8827	88.27%
CYP2D6 inhibition	-	0.9130	91.30%
CYP1A2 inhibition	-	0.8536	85.36%
CYP2C8 inhibition	-	0.9855	98.55%
CYP inhibitory promiscuity	-	0.9204	92.04%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8423	84.23%
Carcinogenicity (trinary)	Non-required	0.7087	70.87%
Eye corrosion	-	0.9795	97.95%
Eye irritation	-	0.9069	90.69%
Skin irritation	-	0.7707	77.07%
Skin corrosion	-	0.8908	89.08%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6462	64.62%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.8121	81.21%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.5589	55.89%
Acute Oral Toxicity (c)	III	0.6071	60.71%
Estrogen receptor binding	-	0.8151	81.51%
Androgen receptor binding	-	0.8849	88.49%
Thyroid receptor binding	-	0.5893	58.93%
Glucocorticoid receptor binding	-	0.8411	84.11%
Aromatase binding	-	0.7385	73.85%
PPAR gamma	-	0.7864	78.64%
Honey bee toxicity	-	0.9007	90.07%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.8535	85.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.75%	96.09%
CHEMBL256	P0DMS8	Adenosine A3 receptor	83.61%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46173945
• LOTUS: LTS0045093
• wikiData: Q105226428