5-Hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-8-ene-2,4-dicarboxylic acid

Details

• Internal ID: 5d7454cc-90d8-4d38-b9ef-5d2050bff671
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-8-ene-2,4-dicarboxylic acid
• InChI: InChI=1S/C19H24O5/c1-9-7-19-8-10(9)3-5-12(19)11-4-6-13(20)18(2,17(23)24)14(11)15(19)16(21)22/h10,13-15,20H,1,3-8H2,2H3,(H,21,22)(H,23,24)
• InChI Key: KKOLHCLGLLZFLD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₅
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.16237386 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.61
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9756	97.56%
Caco-2	-	0.5125	51.25%
Blood Brain Barrier	+	0.6277	62.77%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7660	76.60%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8945	89.45%
OATP1B3 inhibitior	+	0.8459	84.59%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6375	63.75%
BSEP inhibitior	-	0.9463	94.63%
P-glycoprotein inhibitior	-	0.8922	89.22%
P-glycoprotein substrate	-	0.7472	74.72%
CYP3A4 substrate	+	0.6299	62.99%
CYP2C9 substrate	-	0.6508	65.08%
CYP2D6 substrate	-	0.8416	84.16%
CYP3A4 inhibition	-	0.9366	93.66%
CYP2C9 inhibition	-	0.8784	87.84%
CYP2C19 inhibition	-	0.9002	90.02%
CYP2D6 inhibition	-	0.9387	93.87%
CYP1A2 inhibition	-	0.7989	79.89%
CYP2C8 inhibition	-	0.6782	67.82%
CYP inhibitory promiscuity	-	0.9623	96.23%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5943	59.43%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.8146	81.46%
Skin irritation	+	0.5442	54.42%
Skin corrosion	-	0.9089	90.89%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7897	78.97%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.7763	77.63%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9875	98.75%
Nephrotoxicity	+	0.7386	73.86%
Acute Oral Toxicity (c)	III	0.3039	30.39%
Estrogen receptor binding	+	0.6933	69.33%
Androgen receptor binding	+	0.6043	60.43%
Thyroid receptor binding	-	0.4927	49.27%
Glucocorticoid receptor binding	+	0.7676	76.76%
Aromatase binding	-	0.5201	52.01%
PPAR gamma	-	0.6260	62.60%
Honey bee toxicity	-	0.8785	87.85%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9947	99.47%

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	95.12%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.08%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.73%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	85.69%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.34%	93.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.21%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.63%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.26%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.93%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.74%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162918868
• LOTUS: LTS0263463
• wikiData: Q105142290