Ononitol

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	8667bd42-ba9e-4009-be88-8fff894f8727
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
IUPAC Name	(1S,2R,4R,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol
SMILES (Canonical)	COC1C(C(C(C(C1O)O)O)O)O
SMILES (Isomeric)	COC1[C@@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O
InChI	InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m1/s1
InChI Key	DSCFFEYYQKSRSV-CEDNOLFGSA-N
Popularity	9 references in papers

Physical and Chemical Properties

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Molecular Formula	C₇H₁₄O₆
Molecular Weight	194.18 g/mol
Exact Mass	194.07903816 g/mol
Topological Polar Surface Area (TPSA)	110.00 Å²
XlogP	-3.20
Atomic LogP (AlogP)	-3.18
H-Bond Acceptor	6
H-Bond Donor	5
Rotatable Bonds	1

Synonyms

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Ononitol

1D-6-O-Methyl-myo-inositol

6-O-Methyl-myo-inositol

D-4-O-Methyl-myo-inositol

3559-00-0

(1S,2R,4R,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol

(1R,2R,3R,4R,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol

(1R,2R,3S,4R,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol

484-69-5

L-Ononitol

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	+	0.7285	72.85%
Caco-2	-	0.8611	86.11%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7033	70.33%
OATP2B1 inhibitior	-	0.8622	86.22%
OATP1B1 inhibitior	+	0.9666	96.66%
OATP1B3 inhibitior	+	0.9836	98.36%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9670	96.70%
P-glycoprotein inhibitior	-	0.9597	95.97%
P-glycoprotein substrate	-	0.9831	98.31%
CYP3A4 substrate	-	0.6861	68.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7322	73.22%
CYP3A4 inhibition	-	0.9276	92.76%
CYP2C9 inhibition	-	0.9064	90.64%
CYP2C19 inhibition	-	0.9170	91.70%
CYP2D6 inhibition	-	0.9480	94.80%
CYP1A2 inhibition	-	0.8575	85.75%
CYP2C8 inhibition	-	0.9859	98.59%
CYP inhibitory promiscuity	-	0.8900	89.00%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8023	80.23%
Carcinogenicity (trinary)	Non-required	0.6281	62.81%
Eye corrosion	-	0.8406	84.06%
Eye irritation	-	0.9150	91.50%
Skin irritation	+	0.5151	51.51%
Skin corrosion	-	0.7047	70.47%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6803	68.03%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.6984	69.84%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.4803	48.03%
Acute Oral Toxicity (c)	III	0.6755	67.55%
Estrogen receptor binding	-	0.8419	84.19%
Androgen receptor binding	-	0.9054	90.54%
Thyroid receptor binding	-	0.5400	54.00%
Glucocorticoid receptor binding	-	0.8090	80.90%
Aromatase binding	-	0.8186	81.86%
PPAR gamma	-	0.7963	79.63%
Honey bee toxicity	-	0.7431	74.31%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.7274	72.74%

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	92.18%	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.

Ceratonia siliqua

Cicer arietinum

Glycine max

Glycyrrhiza uralensis