Rhinomilisin H

Details

• Internal ID: 59256e85-dcb1-4036-9427-5c01e8695baa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4aS,8S,8aS)-8-[(1R)-1-carboxyethyl]-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid
• InChI: InChI=1S/C15H20O4/c1-8-3-5-12(9(2)14(16)17)13-7-10(15(18)19)4-6-11(8)13/h7,9,11-13H,1,3-6H2,2H3,(H,16,17)(H,18,19)/t9-,11-,12-,13+/m1/s1
• InChI Key: XJCIZPYUVWNMRZ-JHEVNIALSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.71
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• (4aS,8S,8aS)-8-[(1R)-1-carboxyethyl]-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid
• (4AS,8S,8as)-8-((1R)-1-carboxyethyl)-5-methylidene-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylate
• (4aS,8S,8aS)-8-((1R)-1-carboxyethyl)-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid
• (4AS,8S,8as)-8-[(1R)-1-carboxyethyl]-5-methylidene-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylate
• RefChem:179178
• CHEBI:223924

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9766	97.66%
Caco-2	-	0.5507	55.07%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7256	72.56%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.8606	86.06%
OATP1B3 inhibitior	+	0.8584	85.84%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7571	75.71%
BSEP inhibitior	-	0.9366	93.66%
P-glycoprotein inhibitior	-	0.9526	95.26%
P-glycoprotein substrate	-	0.9040	90.40%
CYP3A4 substrate	-	0.5437	54.37%
CYP2C9 substrate	-	0.5618	56.18%
CYP2D6 substrate	-	0.9140	91.40%
CYP3A4 inhibition	-	0.8713	87.13%
CYP2C9 inhibition	-	0.8793	87.93%
CYP2C19 inhibition	-	0.8910	89.10%
CYP2D6 inhibition	-	0.9060	90.60%
CYP1A2 inhibition	-	0.6571	65.71%
CYP2C8 inhibition	-	0.9274	92.74%
CYP inhibitory promiscuity	-	0.9382	93.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6616	66.16%
Eye corrosion	-	0.9235	92.35%
Eye irritation	-	0.7111	71.11%
Skin irritation	-	0.7146	71.46%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6551	65.51%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.6515	65.15%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6873	68.73%
Acute Oral Toxicity (c)	III	0.6751	67.51%
Estrogen receptor binding	-	0.7068	70.68%
Androgen receptor binding	+	0.6128	61.28%
Thyroid receptor binding	-	0.6646	66.46%
Glucocorticoid receptor binding	+	0.6534	65.34%
Aromatase binding	-	0.8674	86.74%
PPAR gamma	-	0.7437	74.37%
Honey bee toxicity	-	0.9413	94.13%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	91.46%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.19%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.56%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.29%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.85%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	82.06%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.71%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.36%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.31%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720946
• LOTUS: LTS0142371
• wikiData: Q105328861