Inositol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	20430005-6b49-484d-a07f-478eea7e01ca
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
IUPAC Name	cyclohexane-1,2,3,4,5,6-hexol
SMILES (Canonical)	C1(C(C(C(C(C1O)O)O)O)O)O
SMILES (Isomeric)	C1(C(C(C(C(C1O)O)O)O)O)O
InChI	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H
InChI Key	CDAISMWEOUEBRE-UHFFFAOYSA-N
Popularity	40,030 references in papers

Physical and Chemical Properties

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Molecular Formula	C₆H₁₂O₆
Molecular Weight	180.16 g/mol
Exact Mass	180.06338810 g/mol
Topological Polar Surface Area (TPSA)	121.00 Å²
XlogP	-3.70
Atomic LogP (AlogP)	-3.83
H-Bond Acceptor	6
H-Bond Donor	6
Rotatable Bonds	0

Synonyms

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myo-inositol

Scyllo-inositol

epi-Inositol

Muco-Inositol

Allo-inositol

i-Inositol

87-89-8

meso-Inositol

Neo-inositol

1D-Chiro-inositol

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7233	72.33%
Caco-2	-	0.9333	93.33%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6446	64.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9820	98.20%
OATP1B3 inhibitior	+	0.9804	98.04%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9701	97.01%
P-glycoprotein inhibitior	-	0.9803	98.03%
P-glycoprotein substrate	-	0.9966	99.66%
CYP3A4 substrate	-	0.8295	82.95%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	-	0.7493	74.93%
CYP3A4 inhibition	-	0.8545	85.45%
CYP2C9 inhibition	-	0.9099	90.99%
CYP2C19 inhibition	-	0.9641	96.41%
CYP2D6 inhibition	-	0.9520	95.20%
CYP1A2 inhibition	-	0.8485	84.85%
CYP2C8 inhibition	-	0.9954	99.54%
CYP inhibitory promiscuity	-	0.9045	90.45%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8023	80.23%
Carcinogenicity (trinary)	Non-required	0.6467	64.67%
Eye corrosion	-	0.8222	82.22%
Eye irritation	-	0.8418	84.18%
Skin irritation	+	0.7311	73.11%
Skin corrosion	-	0.6394	63.94%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7554	75.54%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	+	0.5929	59.29%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.5104	51.04%
Acute Oral Toxicity (c)	III	0.7240	72.40%
Estrogen receptor binding	-	0.9328	93.28%
Androgen receptor binding	-	0.9039	90.39%
Thyroid receptor binding	-	0.6819	68.19%
Glucocorticoid receptor binding	-	0.8631	86.31%
Aromatase binding	-	0.8409	84.09%
PPAR gamma	-	0.8604	86.04%
Honey bee toxicity	-	0.7555	75.55%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.5941	59.41%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	80.44%	96.09%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Aconitum japonicum

Actinidia chinensis

Aegialitis annulata

Alisma plantago-aquatica subsp. orientale