11-Hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

Details

• Internal ID: ef14bb7f-6a55-4c34-967a-eb3681c7eb9e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: 11-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• InChI: InChI=1S/C20H30O3/c1-12-10-20-8-5-15-18(2,6-4-7-19(15,3)17(22)23)16(20)14(21)9-13(12)11-20/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)
• InChI Key: CISCFXYVWOHCEA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.01
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.6992	69.92%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7041	70.41%
OATP2B1 inhibitior	-	0.8621	86.21%
OATP1B1 inhibitior	+	0.8074	80.74%
OATP1B3 inhibitior	+	0.8396	83.96%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5831	58.31%
BSEP inhibitior	-	0.5117	51.17%
P-glycoprotein inhibitior	-	0.8696	86.96%
P-glycoprotein substrate	-	0.6663	66.63%
CYP3A4 substrate	+	0.6588	65.88%
CYP2C9 substrate	-	0.6508	65.08%
CYP2D6 substrate	-	0.8416	84.16%
CYP3A4 inhibition	-	0.8627	86.27%
CYP2C9 inhibition	-	0.8586	85.86%
CYP2C19 inhibition	-	0.8560	85.60%
CYP2D6 inhibition	-	0.9372	93.72%
CYP1A2 inhibition	-	0.8369	83.69%
CYP2C8 inhibition	-	0.8374	83.74%
CYP inhibitory promiscuity	-	0.9324	93.24%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5306	53.06%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.8544	85.44%
Skin irritation	+	0.5154	51.54%
Skin corrosion	-	0.9476	94.76%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.5670	56.70%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.9056	90.56%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.5665	56.65%
Acute Oral Toxicity (c)	III	0.5842	58.42%
Estrogen receptor binding	+	0.7835	78.35%
Androgen receptor binding	+	0.6245	62.45%
Thyroid receptor binding	+	0.6089	60.89%
Glucocorticoid receptor binding	+	0.7906	79.06%
Aromatase binding	+	0.6412	64.12%
PPAR gamma	-	0.6450	64.50%
Honey bee toxicity	-	0.8280	82.80%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9953	99.53%

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	93.48%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.18%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.15%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.28%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.83%	96.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.14%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.92%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.24%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.76%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.21%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.19%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.95%	91.07%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.73%	93.04%

Plants that contains it

• Grazielia serrata

Cross-Links

• PubChem: 163081043
• LOTUS: LTS0209549
• wikiData: Q104960183