Inositol angelate

Details

• Internal ID: e908de33-6a6b-468b-8532-57cd4e2fd148
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
• IUPAC Name: [(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1(C(C(C(C(C1O)O)O)O)O)O
• SMILES (Isomeric): C/C=C(\C)/C(=O)OC1([C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O
• InChI: InChI=1S/C11H18O8/c1-3-4(2)10(17)19-11(18)8(15)6(13)5(12)7(14)9(11)16/h3,5-9,12-16,18H,1-2H3/b4-3+/t5?,6-,7+,8-,9-,11?/m1/s1
• InChI Key: WOXSADVGNSESOV-MQLNMPPOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₈
• Molecular Weight: 278.26 g/mol
• Exact Mass: 278.10016753 g/mol
• Topological Polar Surface Area (TPSA): 148.00 Ų
• XlogP: -2.20
• Atomic LogP (AlogP): -3.00
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 2

Synonyms

• SCHEMBL14634171

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8021	80.21%
Caco-2	-	0.8184	81.84%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8284	82.84%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9418	94.18%
OATP1B3 inhibitior	+	0.9665	96.65%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9338	93.38%
BSEP inhibitior	-	0.9174	91.74%
P-glycoprotein inhibitior	-	0.9429	94.29%
P-glycoprotein substrate	-	0.9530	95.30%
CYP3A4 substrate	-	0.5443	54.43%
CYP2C9 substrate	-	0.7968	79.68%
CYP2D6 substrate	-	0.8757	87.57%
CYP3A4 inhibition	-	0.9203	92.03%
CYP2C9 inhibition	-	0.7947	79.47%
CYP2C19 inhibition	-	0.8586	85.86%
CYP2D6 inhibition	-	0.9338	93.38%
CYP1A2 inhibition	-	0.9128	91.28%
CYP2C8 inhibition	-	0.9612	96.12%
CYP inhibitory promiscuity	-	0.8686	86.86%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7866	78.66%
Carcinogenicity (trinary)	Non-required	0.6488	64.88%
Eye corrosion	-	0.9551	95.51%
Eye irritation	-	0.9503	95.03%
Skin irritation	-	0.5522	55.22%
Skin corrosion	-	0.9375	93.75%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7935	79.35%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	-	0.5644	56.44%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.6947	69.47%
Acute Oral Toxicity (c)	III	0.4825	48.25%
Estrogen receptor binding	-	0.6793	67.93%
Androgen receptor binding	-	0.6802	68.02%
Thyroid receptor binding	+	0.5835	58.35%
Glucocorticoid receptor binding	-	0.5741	57.41%
Aromatase binding	-	0.5627	56.27%
PPAR gamma	-	0.5934	59.34%
Honey bee toxicity	-	0.7615	76.15%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6155	61.55%
Fish aquatic toxicity	+	0.9212	92.12%

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	93.67%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.31%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.10%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.49%	94.45%
CHEMBL2581	P07339	Cathepsin D	80.76%	98.95%

Plants that contains it

• Sphaeranthus suaveolens

Cross-Links

• PubChem: 89388566
• LOTUS: LTS0041909
• wikiData: Q104396606