Laminitol

Details

• Internal ID: 53b13e44-e0db-4328-8ba3-e3b61093e72b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
• IUPAC Name: 1-methylcyclohexane-1,2,3,4,5,6-hexol
• SMILES (Canonical): CC1(C(C(C(C(C1O)O)O)O)O)O
• SMILES (Isomeric): CC1(C(C(C(C(C1O)O)O)O)O)O
• InChI: InChI=1S/C7H14O6/c1-7(13)5(11)3(9)2(8)4(10)6(7)12/h2-6,8-13H,1H3
• InChI Key: AJGYLNFUYLRZFR-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄O₆
• Molecular Weight: 194.18 g/mol
• Exact Mass: 194.07903816 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: -3.50
• Atomic LogP (AlogP): -3.44
• H-Bond Acceptor: 6
• H-Bond Donor: 6
• Rotatable Bonds: 0

Synonyms

• 4-C-Methyl-myo-inositol
• 472-95-7
• RefChem:152191
• 1-methylcyclohexane-1,2,3,4,5,6-hexol
• Isomytilit
• MYO-INOSITOL, 2-C-METHYL-
• ISOMYTILITOL
• 472-96-8
• 2-C-Methyl-myo-inositol
• Myo-Inositol, 4-C-methyl-
• Inositol, 4-C-methyl-, myo-
• SCHEMBL31527909
• DTXSID60963768
• AJGYLNFUYLRZFR-UHFFFAOYSA-N
• NSC55550
• NSC-55550
• 1-Methyl-1,2,3,4,5,6-cyclohexanehexol #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7542	75.42%
Caco-2	-	0.8964	89.64%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6962	69.62%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.9638	96.38%
OATP1B3 inhibitior	+	0.9815	98.15%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9440	94.40%
P-glycoprotein inhibitior	-	0.9704	97.04%
P-glycoprotein substrate	-	0.9739	97.39%
CYP3A4 substrate	-	0.6621	66.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7881	78.81%
CYP3A4 inhibition	-	0.8843	88.43%
CYP2C9 inhibition	-	0.8861	88.61%
CYP2C19 inhibition	-	0.9578	95.78%
CYP2D6 inhibition	-	0.9534	95.34%
CYP1A2 inhibition	-	0.8811	88.11%
CYP2C8 inhibition	-	0.9879	98.79%
CYP inhibitory promiscuity	-	0.9344	93.44%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7823	78.23%
Carcinogenicity (trinary)	Non-required	0.6264	62.64%
Eye corrosion	-	0.8596	85.96%
Eye irritation	-	0.9496	94.96%
Skin irritation	+	0.5992	59.92%
Skin corrosion	+	0.5830	58.30%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7248	72.48%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	-	0.6269	62.69%
skin sensitisation	+	0.4761	47.61%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.5991	59.91%
Acute Oral Toxicity (c)	III	0.7845	78.45%
Estrogen receptor binding	-	0.8122	81.22%
Androgen receptor binding	-	0.8398	83.98%
Thyroid receptor binding	-	0.6264	62.64%
Glucocorticoid receptor binding	-	0.8319	83.19%
Aromatase binding	-	0.7994	79.94%
PPAR gamma	-	0.7272	72.72%
Honey bee toxicity	-	0.9418	94.18%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	-	0.5975	59.75%

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	90.12%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.72%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	84.42%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 244581
• LOTUS: LTS0224511
• wikiData: Q82945678