Inonolane A

Details

• Internal ID: a19ddc67-37a1-4d6f-92da-f0f82d622de0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (E)-4,5,6-trihydroxy-6-[4-(hydroxymethyl)cyclohexyl]-2-methylhept-2-enoic acid
• SMILES (Canonical): CC(=CC(C(C(C)(C1CCC(CC1)CO)O)O)O)C(=O)O
• SMILES (Isomeric): C/C(=C\C(C(C(C)(C1CCC(CC1)CO)O)O)O)/C(=O)O
• InChI: InChI=1S/C15H26O6/c1-9(14(19)20)7-12(17)13(18)15(2,21)11-5-3-10(8-16)4-6-11/h7,10-13,16-18,21H,3-6,8H2,1-2H3,(H,19,20)/b9-7+
• InChI Key: RXXXOLSHEDHXLP-VQHVLOKHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₆
• Molecular Weight: 302.36 g/mol
• Exact Mass: 302.17293854 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 0.29
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8308	83.08%
Caco-2	-	0.8284	82.84%
Blood Brain Barrier	+	0.6369	63.69%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8551	85.51%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.8879	88.79%
OATP1B3 inhibitior	+	0.8814	88.14%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5683	56.83%
BSEP inhibitior	-	0.9051	90.51%
P-glycoprotein inhibitior	-	0.9376	93.76%
P-glycoprotein substrate	-	0.8326	83.26%
CYP3A4 substrate	+	0.5496	54.96%
CYP2C9 substrate	-	0.7842	78.42%
CYP2D6 substrate	-	0.9062	90.62%
CYP3A4 inhibition	-	0.9448	94.48%
CYP2C9 inhibition	-	0.6262	62.62%
CYP2C19 inhibition	-	0.8488	84.88%
CYP2D6 inhibition	-	0.8490	84.90%
CYP1A2 inhibition	-	0.7811	78.11%
CYP2C8 inhibition	-	0.7967	79.67%
CYP inhibitory promiscuity	-	0.8985	89.85%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8923	89.23%
Carcinogenicity (trinary)	Non-required	0.7250	72.50%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.9695	96.95%
Skin irritation	-	0.7728	77.28%
Skin corrosion	-	0.9847	98.47%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7859	78.59%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6284	62.84%
skin sensitisation	-	0.6548	65.48%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.6557	65.57%
Acute Oral Toxicity (c)	III	0.5808	58.08%
Estrogen receptor binding	+	0.7232	72.32%
Androgen receptor binding	-	0.6994	69.94%
Thyroid receptor binding	+	0.6450	64.50%
Glucocorticoid receptor binding	+	0.5928	59.28%
Aromatase binding	+	0.5957	59.57%
PPAR gamma	+	0.6110	61.10%
Honey bee toxicity	-	0.8632	86.32%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7552	75.52%
Fish aquatic toxicity	+	0.9600	96.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.08%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.09%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.34%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.10%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.00%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.95%	91.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.46%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.37%	91.19%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.65%	89.34%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.47%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.33%	96.61%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	82.05%	96.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.96%	93.04%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.54%	93.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.56%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.01%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584678
• LOTUS: LTS0218077
• wikiData: Q77373879