CID 15834667

Details

• Internal ID: 8923ae8c-2d1f-44ca-b850-90f4454a5cab
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• SMILES (Canonical): CC1C(=O)C(C2C(CCCC2(C13CCC4(O3)CC(OC4)O)C)(C)CO)O
• SMILES (Isomeric): C[C@@H]1C(=O)[C@H]([C@H]2[C@@](CCC[C@@]2([C@@]13CC[C@@]4(O3)C[C@@H](OC4)O)C)(C)CO)O
• InChI: InChI=1S/C20H32O6/c1-12-14(23)15(24)16-17(2,10-21)5-4-6-18(16,3)20(12)8-7-19(26-20)9-13(22)25-11-19/h12-13,15-16,21-22,24H,4-11H2,1-3H3/t12-,13-,15-,16+,17-,18+,19-,20-/m1/s1
• InChI Key: HPZLKIGTAIFNRG-FLXZDIPNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₆
• Molecular Weight: 368.50 g/mol
• Exact Mass: 368.21988874 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.40
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9401	94.01%
Caco-2	+	0.4929	49.29%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7304	73.04%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.8299	82.99%
OATP1B3 inhibitior	+	0.9289	92.89%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5352	53.52%
BSEP inhibitior	-	0.5621	56.21%
P-glycoprotein inhibitior	-	0.7855	78.55%
P-glycoprotein substrate	-	0.5798	57.98%
CYP3A4 substrate	+	0.6476	64.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8409	84.09%
CYP3A4 inhibition	-	0.7749	77.49%
CYP2C9 inhibition	-	0.9045	90.45%
CYP2C19 inhibition	-	0.8959	89.59%
CYP2D6 inhibition	-	0.9694	96.94%
CYP1A2 inhibition	-	0.9207	92.07%
CYP2C8 inhibition	-	0.7728	77.28%
CYP inhibitory promiscuity	-	0.9624	96.24%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4658	46.58%
Eye corrosion	-	0.9935	99.35%
Eye irritation	-	0.9460	94.60%
Skin irritation	-	0.5451	54.51%
Skin corrosion	-	0.9511	95.11%
Ames mutagenesis	-	0.5944	59.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.5258	52.58%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5755	57.55%
skin sensitisation	-	0.9461	94.61%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7206	72.06%
Acute Oral Toxicity (c)	I	0.4300	43.00%
Estrogen receptor binding	+	0.9237	92.37%
Androgen receptor binding	+	0.6821	68.21%
Thyroid receptor binding	+	0.6950	69.50%
Glucocorticoid receptor binding	+	0.7065	70.65%
Aromatase binding	+	0.8547	85.47%
PPAR gamma	+	0.5439	54.39%
Honey bee toxicity	-	0.8445	84.45%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8815	88.15%

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	94.08%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.02%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.93%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.91%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.30%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.89%	96.77%
CHEMBL5555	O00767	Acyl-CoA desaturase	86.61%	97.50%
CHEMBL1937	Q92769	Histone deacetylase 2	85.46%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.90%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.79%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.96%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.12%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.26%	96.61%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.25%	95.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.03%	94.00%

Plants that contains it

• Leonurus persicus

Cross-Links

• PubChem: 15834667
• LOTUS: LTS0113336
• wikiData: Q105032088