CID 139585147

Details

• Internal ID: 4c9c76a4-f115-44c0-b80f-a35833838fb8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,2S,4S,5S,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadeca-6,8-diene-2,4-dicarboxylic acid
• InChI: InChI=1S/C19H22O6/c1-9-7-18-8-19(9,25)6-5-11(18)10-3-4-12(20)17(2,16(23)24)13(10)14(18)15(21)22/h3-4,12-14,20,25H,1,5-8H2,2H3,(H,21,22)(H,23,24)/t12-,13?,14+,17+,18-,19-/m0/s1
• InChI Key: JAHZEMKSAYRHSW-ZUVLIYFWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₆
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.14163842 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 1.50
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9654	96.54%
Caco-2	-	0.6422	64.22%
Blood Brain Barrier	+	0.5777	57.77%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8006	80.06%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.8808	88.08%
OATP1B3 inhibitior	+	0.8973	89.73%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6804	68.04%
BSEP inhibitior	-	0.9705	97.05%
P-glycoprotein inhibitior	-	0.9211	92.11%
P-glycoprotein substrate	-	0.7325	73.25%
CYP3A4 substrate	+	0.6398	63.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8726	87.26%
CYP3A4 inhibition	-	0.9431	94.31%
CYP2C9 inhibition	-	0.8780	87.80%
CYP2C19 inhibition	-	0.8960	89.60%
CYP2D6 inhibition	-	0.9274	92.74%
CYP1A2 inhibition	-	0.8284	82.84%
CYP2C8 inhibition	-	0.6555	65.55%
CYP inhibitory promiscuity	-	0.9588	95.88%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5706	57.06%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.9162	91.62%
Skin irritation	-	0.5505	55.05%
Skin corrosion	-	0.9150	91.50%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8274	82.74%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.6485	64.85%
skin sensitisation	-	0.7621	76.21%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.6425	64.25%
Acute Oral Toxicity (c)	IV	0.3483	34.83%
Estrogen receptor binding	+	0.5926	59.26%
Androgen receptor binding	+	0.6150	61.50%
Thyroid receptor binding	+	0.5702	57.02%
Glucocorticoid receptor binding	+	0.7604	76.04%
Aromatase binding	+	0.5401	54.01%
PPAR gamma	-	0.5373	53.73%
Honey bee toxicity	-	0.8975	89.75%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9881	98.81%

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	94.77%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.40%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	87.86%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.72%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.31%	99.23%
CHEMBL2581	P07339	Cathepsin D	83.77%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.74%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.90%	95.56%
CHEMBL5028	O14672	ADAM10	81.07%	97.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.38%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585147
• LOTUS: LTS0110820
• wikiData: Q77384782