CID 162962275

Details

• Internal ID: 4e553b47-3db5-4517-bbb7-5504d6f3de46
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• SMILES (Canonical): CC1CC(=O)C2(C(C13CC(OC3=O)C4=COC=C4)CC(CC25CO5)O)COC(=O)C
• SMILES (Isomeric): C[C@@H]1CC(=O)[C@@]2([C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)C[C@@H](C[C@]25CO5)O)COC(=O)C
• InChI: InChI=1S/C22H26O8/c1-12-5-18(25)22(11-28-13(2)23)17(6-15(24)7-20(22)10-29-20)21(12)8-16(30-19(21)26)14-3-4-27-9-14/h3-4,9,12,15-17,24H,5-8,10-11H2,1-2H3/t12-,15+,16+,17-,20+,21-,22+/m1/s1
• InChI Key: PPVSMIDZHQQZSB-SHBWHFDQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₈
• Molecular Weight: 418.40 g/mol
• Exact Mass: 418.16276778 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 1.95
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9738	97.38%
Caco-2	-	0.6876	68.76%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7619	76.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8038	80.38%
OATP1B3 inhibitior	+	0.8903	89.03%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6765	67.65%
P-glycoprotein inhibitior	-	0.5432	54.32%
P-glycoprotein substrate	-	0.5604	56.04%
CYP3A4 substrate	+	0.6534	65.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8268	82.68%
CYP3A4 inhibition	+	0.5276	52.76%
CYP2C9 inhibition	-	0.6667	66.67%
CYP2C19 inhibition	-	0.6924	69.24%
CYP2D6 inhibition	-	0.9376	93.76%
CYP1A2 inhibition	-	0.9132	91.32%
CYP2C8 inhibition	+	0.5852	58.52%
CYP inhibitory promiscuity	-	0.8280	82.80%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5256	52.56%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9387	93.87%
Skin irritation	-	0.7345	73.45%
Skin corrosion	-	0.9424	94.24%
Ames mutagenesis	+	0.5046	50.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.7296	72.96%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.6215	62.15%
skin sensitisation	-	0.8561	85.61%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.7252	72.52%
Acute Oral Toxicity (c)	I	0.4745	47.45%
Estrogen receptor binding	+	0.8864	88.64%
Androgen receptor binding	+	0.7087	70.87%
Thyroid receptor binding	-	0.5338	53.38%
Glucocorticoid receptor binding	+	0.8201	82.01%
Aromatase binding	+	0.6774	67.74%
PPAR gamma	-	0.5343	53.43%
Honey bee toxicity	-	0.7798	77.98%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9922	99.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	97.73%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.62%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.30%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.12%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.35%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.73%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.27%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.73%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.44%	94.00%
CHEMBL4040	P28482	MAP kinase ERK2	83.43%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.04%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.65%	100.00%
CHEMBL2581	P07339	Cathepsin D	80.29%	98.95%

Plants that contains it

• Teucrium massiliense

Cross-Links

• PubChem: 162962275
• LOTUS: LTS0000632
• wikiData: Q105213064