CID 75146144

Details

• Internal ID: 47db82c6-e3f2-4408-b326-4a8175b47185
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• SMILES (Canonical): CC1CCC2C(C(CCC2(C13CCC4(O3)CCOC4O)C)OC(=O)C)(C)C
• SMILES (Isomeric): CC1CCC2C(C(CCC2(C13CCC4(O3)CCOC4O)C)OC(=O)C)(C)C
• InChI: InChI=1S/C22H36O5/c1-14-6-7-16-19(3,4)17(26-15(2)23)8-9-20(16,5)22(14)11-10-21(27-22)12-13-25-18(21)24/h14,16-18,24H,6-13H2,1-5H3
• InChI Key: HMOXCWRBEBNJEN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₅
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.25627424 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.82
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9732	97.32%
Caco-2	+	0.6043	60.43%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8469	84.69%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.8315	83.15%
OATP1B3 inhibitior	+	0.8902	89.02%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.6419	64.19%
P-glycoprotein inhibitior	-	0.6937	69.37%
P-glycoprotein substrate	-	0.7674	76.74%
CYP3A4 substrate	+	0.6840	68.40%
CYP2C9 substrate	-	0.8035	80.35%
CYP2D6 substrate	-	0.8643	86.43%
CYP3A4 inhibition	-	0.8379	83.79%
CYP2C9 inhibition	-	0.6895	68.95%
CYP2C19 inhibition	-	0.7726	77.26%
CYP2D6 inhibition	-	0.9605	96.05%
CYP1A2 inhibition	-	0.8158	81.58%
CYP2C8 inhibition	+	0.4673	46.73%
CYP inhibitory promiscuity	-	0.9343	93.43%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5568	55.68%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.8838	88.38%
Skin irritation	-	0.6707	67.07%
Skin corrosion	-	0.9387	93.87%
Ames mutagenesis	-	0.6070	60.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5430	54.30%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.9073	90.73%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5474	54.74%
Acute Oral Toxicity (c)	III	0.4936	49.36%
Estrogen receptor binding	+	0.7485	74.85%
Androgen receptor binding	+	0.6186	61.86%
Thyroid receptor binding	+	0.6795	67.95%
Glucocorticoid receptor binding	+	0.7379	73.79%
Aromatase binding	+	0.6748	67.48%
PPAR gamma	+	0.6044	60.44%
Honey bee toxicity	-	0.6406	64.06%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5555	55.55%
Fish aquatic toxicity	+	0.9736	97.36%

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	96.75%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.43%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.28%	92.94%
CHEMBL340	P08684	Cytochrome P450 3A4	91.11%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.80%	94.45%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.28%	89.05%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.01%	95.71%
CHEMBL4040	P28482	MAP kinase ERK2	84.89%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.54%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.46%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.94%	97.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.99%	97.28%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.82%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.85%	92.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.67%	82.69%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.15%	97.14%

Plants that contains it

• Vitex negundo

Cross-Links

• PubChem: 75146144
• LOTUS: LTS0074402
• wikiData: Q105030614