9-Hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]dec-7-ene-8-carboxylic acid

Details

• Internal ID: f10cd1d7-71b2-4b27-a7d8-aab768064326
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]dec-7-ene-8-carboxylic acid
• SMILES (Canonical): CC1CCC(C12CC=C(C(C2)O)C(=O)O)C(C)CCCC(C)CO
• SMILES (Isomeric): CC1CCC(C12CC=C(C(C2)O)C(=O)O)C(C)CCCC(C)CO
• InChI: InChI=1S/C20H34O4/c1-13(12-21)5-4-6-14(2)17-8-7-15(3)20(17)10-9-16(19(23)24)18(22)11-20/h9,13-15,17-18,21-22H,4-8,10-12H2,1-3H3,(H,23,24)
• InChI Key: WPEHANBMYIXAGR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₄
• Molecular Weight: 338.50 g/mol
• Exact Mass: 338.24570956 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 3.62
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9646	96.46%
Caco-2	+	0.6053	60.53%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7108	71.08%
OATP2B1 inhibitior	-	0.8613	86.13%
OATP1B1 inhibitior	+	0.9306	93.06%
OATP1B3 inhibitior	+	0.8666	86.66%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5080	50.80%
BSEP inhibitior	-	0.6855	68.55%
P-glycoprotein inhibitior	-	0.8748	87.48%
P-glycoprotein substrate	-	0.5135	51.35%
CYP3A4 substrate	+	0.5389	53.89%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.9026	90.26%
CYP3A4 inhibition	-	0.9046	90.46%
CYP2C9 inhibition	-	0.8389	83.89%
CYP2C19 inhibition	-	0.9300	93.00%
CYP2D6 inhibition	-	0.9422	94.22%
CYP1A2 inhibition	-	0.9076	90.76%
CYP2C8 inhibition	-	0.8835	88.35%
CYP inhibitory promiscuity	-	0.9403	94.03%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6740	67.40%
Eye corrosion	-	0.9939	99.39%
Eye irritation	-	0.9723	97.23%
Skin irritation	+	0.5406	54.06%
Skin corrosion	-	0.9701	97.01%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6512	65.12%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8610	86.10%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7577	75.77%
Acute Oral Toxicity (c)	III	0.5386	53.86%
Estrogen receptor binding	+	0.8300	83.00%
Androgen receptor binding	-	0.5494	54.94%
Thyroid receptor binding	+	0.7114	71.14%
Glucocorticoid receptor binding	+	0.7707	77.07%
Aromatase binding	+	0.5436	54.36%
PPAR gamma	+	0.6138	61.38%
Honey bee toxicity	-	0.9510	95.10%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9676	96.76%

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	97.99%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.20%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.68%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.31%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.81%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.62%	93.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.61%	93.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.20%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.89%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	84.80%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	81.51%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.29%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.70%	99.17%

Plants that contains it

• Eremophila viscida

Cross-Links

• PubChem: 162974912
• LOTUS: LTS0087953
• wikiData: Q105309828