CID 11796606

Details

• Internal ID: 4fe1d000-67f8-4d78-a54f-821b069f409f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• InChI: InChI=1S/C24H40O6/c1-15-13-17(28-16(2)25)19-21(3,4)9-8-10-22(19,5)24(15)12-11-23(30-24)14-18(26-6)29-20(23)27-7/h15,17-20H,8-14H2,1-7H3/t15-,17-,18-,19+,20-,22+,23+,24-/m1/s1
• InChI Key: YCGYYZXBHVNOIX-VBKRYCECSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₀O₆
• Molecular Weight: 424.60 g/mol
• Exact Mass: 424.28248899 g/mol
• Topological Polar Surface Area (TPSA): 63.20 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.44
• H-Bond Acceptor: 6
• 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	+	0.9857	98.57%
Caco-2	+	0.5454	54.54%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6676	66.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8413	84.13%
OATP1B3 inhibitior	+	0.9531	95.31%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.5196	51.96%
P-glycoprotein inhibitior	-	0.5116	51.16%
P-glycoprotein substrate	-	0.6157	61.57%
CYP3A4 substrate	+	0.7064	70.64%
CYP2C9 substrate	-	0.8185	81.85%
CYP2D6 substrate	-	0.8782	87.82%
CYP3A4 inhibition	-	0.8503	85.03%
CYP2C9 inhibition	-	0.8150	81.50%
CYP2C19 inhibition	-	0.6637	66.37%
CYP2D6 inhibition	-	0.9200	92.00%
CYP1A2 inhibition	-	0.8643	86.43%
CYP2C8 inhibition	+	0.4460	44.60%
CYP inhibitory promiscuity	-	0.9435	94.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5691	56.91%
Eye corrosion	-	0.9779	97.79%
Eye irritation	-	0.8387	83.87%
Skin irritation	-	0.7465	74.65%
Skin corrosion	-	0.9187	91.87%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4729	47.29%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.6699	66.99%
skin sensitisation	-	0.8336	83.36%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.6656	66.56%
Acute Oral Toxicity (c)	III	0.5780	57.80%
Estrogen receptor binding	+	0.8656	86.56%
Androgen receptor binding	+	0.6923	69.23%
Thyroid receptor binding	+	0.7232	72.32%
Glucocorticoid receptor binding	+	0.7103	71.03%
Aromatase binding	+	0.7529	75.29%
PPAR gamma	+	0.7145	71.45%
Honey bee toxicity	-	0.7280	72.80%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5555	55.55%
Fish aquatic toxicity	+	0.9325	93.25%

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	97.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.81%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.63%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	91.97%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.42%	97.09%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.22%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.02%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.27%	85.14%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.97%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.59%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.48%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.42%	94.08%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.13%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.11%	91.07%

Plants that contains it

• Vitex rotundifolia

Cross-Links

• PubChem: 11796606
• NPASS: NPC71541