CID 71579375

Details

• Internal ID: 2f059d3a-73a3-4420-8d41-a35e8b1f8b89
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• SMILES (Canonical): CC1CC=C2C(CCCC2(C13CCC4(O3)CC(=O)OC4)C)(C)C
• SMILES (Isomeric): C[C@@H]1CC=C2[C@@]([C@@]13CC[C@]4(O3)CC(=O)OC4)(CCCC2(C)C)C
• InChI: InChI=1S/C20H30O3/c1-14-6-7-15-17(2,3)8-5-9-18(15,4)20(14)11-10-19(23-20)12-16(21)22-13-19/h7,14H,5-6,8-13H2,1-4H3/t14-,18+,19+,20-/m1/s1
• InChI Key: QEPRSDWQVDZILJ-QRKUABHPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.40
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.8196	81.96%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7734	77.34%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.8813	88.13%
OATP1B3 inhibitior	+	0.9671	96.71%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6500	65.00%
BSEP inhibitior	-	0.6127	61.27%
P-glycoprotein inhibitior	-	0.6407	64.07%
P-glycoprotein substrate	-	0.7812	78.12%
CYP3A4 substrate	+	0.5729	57.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8518	85.18%
CYP3A4 inhibition	-	0.9124	91.24%
CYP2C9 inhibition	-	0.7798	77.98%
CYP2C19 inhibition	-	0.7580	75.80%
CYP2D6 inhibition	-	0.8868	88.68%
CYP1A2 inhibition	-	0.7513	75.13%
CYP2C8 inhibition	-	0.6798	67.98%
CYP inhibitory promiscuity	-	0.8524	85.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4507	45.07%
Eye corrosion	-	0.9816	98.16%
Eye irritation	-	0.6897	68.97%
Skin irritation	-	0.6712	67.12%
Skin corrosion	-	0.9451	94.51%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4202	42.02%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	-	0.7415	74.15%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.6039	60.39%
Acute Oral Toxicity (c)	III	0.6438	64.38%
Estrogen receptor binding	+	0.6711	67.11%
Androgen receptor binding	+	0.6620	66.20%
Thyroid receptor binding	+	0.7963	79.63%
Glucocorticoid receptor binding	-	0.4816	48.16%
Aromatase binding	+	0.7240	72.40%
PPAR gamma	+	0.5693	56.93%
Honey bee toxicity	-	0.7712	77.12%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9852	98.52%

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	96.80%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.87%	97.25%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	91.80%	86.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.78%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.93%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.54%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.52%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.51%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.59%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.53%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.46%	93.04%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.87%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.63%	85.30%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.05%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.70%	94.45%

Plants that contains it

• Vitex trifolia

Cross-Links

• PubChem: 71579375
• LOTUS: LTS0253132
• wikiData: Q105219330