CID 10689219

Details

• Internal ID: 45caa920-e9bc-4dbc-9178-e9e71849ef25
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• SMILES (Canonical): CC1C(=O)C(C2C(CCCC2(C13CCC4(O3)CC(=O)OC4)C)(C)C)O
• SMILES (Isomeric): C[C@@H]1C(=O)[C@H]([C@@H]2[C@@]([C@@]13CC[C@@]4(O3)CC(=O)OC4)(CCCC2(C)C)C)O
• InChI: InChI=1S/C20H30O5/c1-12-14(22)15(23)16-17(2,3)6-5-7-18(16,4)20(12)9-8-19(25-20)10-13(21)24-11-19/h12,15-16,23H,5-11H2,1-4H3/t12-,15-,16+,18+,19-,20-/m1/s1
• InChI Key: RPWOFAVQGNBGTB-PECNCKFKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₅
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.20932405 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.63
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9540	95.40%
Caco-2	+	0.6476	64.76%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8487	84.87%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.8537	85.37%
OATP1B3 inhibitior	+	0.9377	93.77%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.6849	68.49%
P-glycoprotein inhibitior	-	0.6601	66.01%
P-glycoprotein substrate	-	0.7284	72.84%
CYP3A4 substrate	+	0.6430	64.30%
CYP2C9 substrate	-	0.8133	81.33%
CYP2D6 substrate	-	0.8374	83.74%
CYP3A4 inhibition	-	0.8809	88.09%
CYP2C9 inhibition	-	0.8611	86.11%
CYP2C19 inhibition	-	0.9032	90.32%
CYP2D6 inhibition	-	0.9675	96.75%
CYP1A2 inhibition	-	0.8825	88.25%
CYP2C8 inhibition	-	0.7604	76.04%
CYP inhibitory promiscuity	-	0.9752	97.52%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5101	51.01%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.7966	79.66%
Skin irritation	-	0.6047	60.47%
Skin corrosion	-	0.8754	87.54%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5776	57.76%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.9030	90.30%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6303	63.03%
Estrogen receptor binding	+	0.8775	87.75%
Androgen receptor binding	+	0.6257	62.57%
Thyroid receptor binding	+	0.6795	67.95%
Glucocorticoid receptor binding	+	0.7052	70.52%
Aromatase binding	+	0.7568	75.68%
PPAR gamma	+	0.6356	63.56%
Honey bee toxicity	-	0.8315	83.15%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9750	97.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.27%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.60%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.12%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.69%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.88%	96.77%
CHEMBL1937	Q92769	Histone deacetylase 2	88.51%	94.75%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	88.39%	86.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.45%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.15%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.14%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.97%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.51%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.16%	86.33%

Plants that contains it

• Leonurus persicus

Cross-Links

• PubChem: 10689219
• LOTUS: LTS0007368
• wikiData: Q105243096