CID 163061550

Details

• Internal ID: 2fbcf5f5-2c0e-4feb-8f52-5fbbcf5fba69
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• SMILES (Canonical): CC(=O)OCC1(CCCC2(C1CC(=O)C(C23CCC4(O3)COC=C4)(C)OC(=O)C)C)C
• SMILES (Isomeric): CC(=O)OCC1(CCCC2(C1CC(=O)C(C23CCC4(O3)COC=C4)(C)OC(=O)C)C)C
• InChI: InChI=1S/C24H34O7/c1-16(25)29-14-20(3)7-6-8-21(4)18(20)13-19(27)22(5,30-17(2)26)24(21)10-9-23(31-24)11-12-28-15-23/h11-12,18H,6-10,13-15H2,1-5H3
• InChI Key: CCMKQSMHSRBURN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₇
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.23045342 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.49
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9789	97.89%
Caco-2	-	0.5334	53.34%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7728	77.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8370	83.70%
OATP1B3 inhibitior	+	0.9140	91.40%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.9230	92.30%
P-glycoprotein inhibitior	+	0.6983	69.83%
P-glycoprotein substrate	-	0.6819	68.19%
CYP3A4 substrate	+	0.6332	63.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8551	85.51%
CYP3A4 inhibition	-	0.8387	83.87%
CYP2C9 inhibition	-	0.9112	91.12%
CYP2C19 inhibition	-	0.8455	84.55%
CYP2D6 inhibition	-	0.9559	95.59%
CYP1A2 inhibition	-	0.9299	92.99%
CYP2C8 inhibition	+	0.5664	56.64%
CYP inhibitory promiscuity	-	0.8553	85.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4847	48.47%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.8580	85.80%
Skin irritation	-	0.6289	62.89%
Skin corrosion	-	0.9233	92.33%
Ames mutagenesis	-	0.5554	55.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8143	81.43%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.6525	65.25%
skin sensitisation	-	0.9072	90.72%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.5427	54.27%
Acute Oral Toxicity (c)	III	0.5025	50.25%
Estrogen receptor binding	+	0.8124	81.24%
Androgen receptor binding	+	0.7400	74.00%
Thyroid receptor binding	+	0.6481	64.81%
Glucocorticoid receptor binding	+	0.7594	75.94%
Aromatase binding	+	0.7717	77.17%
PPAR gamma	+	0.6447	64.47%
Honey bee toxicity	-	0.8355	83.55%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9892	98.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.33%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.64%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.65%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.56%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.08%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.94%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.82%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.81%	96.77%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.55%	82.69%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.76%	94.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.83%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.73%	92.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.01%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	82.80%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.90%	95.56%
CHEMBL5028	O14672	ADAM10	80.87%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	80.24%	90.17%

Plants that contains it

• Leonurus cardiaca

Cross-Links

• PubChem: 163061550
• LOTUS: LTS0144841
• wikiData: Q104953496