Rhinomilisin E

Details

• Internal ID: cdc8e827-d35d-4e58-86e0-1b977f072fe5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (4aS,5R,8R,8aR)-8-(hydroxymethyl)-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-2H-chromene-3-carboxylic acid
• SMILES (Canonical): CC(C)C1CCC(C2C1C=C(CO2)C(=O)O)CO
• SMILES (Isomeric): CC(C)[C@H]1CC[C@@H]([C@H]2[C@@H]1C=C(CO2)C(=O)O)CO
• InChI: InChI=1S/C14H22O4/c1-8(2)11-4-3-9(6-15)13-12(11)5-10(7-18-13)14(16)17/h5,8-9,11-13,15H,3-4,6-7H2,1-2H3,(H,16,17)/t9-,11-,12-,13+/m1/s1
• InChI Key: HOFJEWWIZGFELL-JHEVNIALSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₄
• Molecular Weight: 254.32 g/mol
• Exact Mass: 254.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.69
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9332	93.32%
Caco-2	+	0.7422	74.22%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7473	74.73%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.8978	89.78%
OATP1B3 inhibitior	+	0.9163	91.63%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9397	93.97%
P-glycoprotein inhibitior	-	0.9440	94.40%
P-glycoprotein substrate	-	0.8094	80.94%
CYP3A4 substrate	-	0.5834	58.34%
CYP2C9 substrate	-	0.5892	58.92%
CYP2D6 substrate	-	0.9051	90.51%
CYP3A4 inhibition	-	0.7769	77.69%
CYP2C9 inhibition	-	0.7744	77.44%
CYP2C19 inhibition	-	0.7173	71.73%
CYP2D6 inhibition	-	0.7798	77.98%
CYP1A2 inhibition	-	0.6125	61.25%
CYP2C8 inhibition	-	0.9651	96.51%
CYP inhibitory promiscuity	-	0.7313	73.13%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.7274	72.74%
Eye corrosion	-	0.9746	97.46%
Eye irritation	-	0.8358	83.58%
Skin irritation	-	0.8196	81.96%
Skin corrosion	-	0.9632	96.32%
Ames mutagenesis	-	0.5170	51.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7525	75.25%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7281	72.81%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7197	71.97%
Acute Oral Toxicity (c)	III	0.6079	60.79%
Estrogen receptor binding	-	0.6682	66.82%
Androgen receptor binding	+	0.5203	52.03%
Thyroid receptor binding	-	0.5277	52.77%
Glucocorticoid receptor binding	-	0.5802	58.02%
Aromatase binding	-	0.8215	82.15%
PPAR gamma	-	0.6553	65.53%
Honey bee toxicity	-	0.9495	94.95%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9604	96.04%

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	96.68%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.12%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.56%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.97%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.90%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.79%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.54%	93.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.30%	93.00%
CHEMBL4072	P07858	Cathepsin B	82.29%	93.67%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.92%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.22%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.76%	90.71%

Plants that contains it

• Curculigo sinensis

Cross-Links

• PubChem: 145720943
• LOTUS: LTS0173310
• wikiData: Q105186358