CID 154497380

Details

• Internal ID: 6fb624cc-4514-458c-b6fe-673dc4434e6e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• SMILES (Canonical): CC1CC(C2C(CCCC2(C13CCC4(O3)COC=C4)C)(C)C)OC(=O)C
• SMILES (Isomeric): C[C@@H]1C[C@H]([C@H]2[C@@]([C@@]13CC[C@]4(O3)COC=C4)(CCCC2(C)C)C)OC(=O)C
• InChI: InChI=1S/C22H34O4/c1-15-13-17(25-16(2)23)18-19(3,4)7-6-8-20(18,5)22(15)10-9-21(26-22)11-12-24-14-21/h11-12,15,17-18H,6-10,13-14H2,1-5H3/t15-,17-,18-,20+,21-,22-/m1/s1
• InChI Key: FWXSOZHEZZNUHJ-XPNLFBPCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₄
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.24570956 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.62
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	+	0.7277	72.77%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7295	72.95%
OATP2B1 inhibitior	-	0.8666	86.66%
OATP1B1 inhibitior	+	0.8567	85.67%
OATP1B3 inhibitior	+	0.8864	88.64%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.5964	59.64%
P-glycoprotein inhibitior	-	0.5074	50.74%
P-glycoprotein substrate	-	0.6861	68.61%
CYP3A4 substrate	+	0.6670	66.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8538	85.38%
CYP3A4 inhibition	-	0.8696	86.96%
CYP2C9 inhibition	-	0.7797	77.97%
CYP2C19 inhibition	-	0.7175	71.75%
CYP2D6 inhibition	-	0.9002	90.02%
CYP1A2 inhibition	-	0.8670	86.70%
CYP2C8 inhibition	+	0.5715	57.15%
CYP inhibitory promiscuity	-	0.8664	86.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5195	51.95%
Eye corrosion	-	0.9817	98.17%
Eye irritation	-	0.9364	93.64%
Skin irritation	-	0.7565	75.65%
Skin corrosion	-	0.9521	95.21%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8332	83.32%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.6126	61.26%
skin sensitisation	-	0.8097	80.97%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5639	56.39%
Acute Oral Toxicity (c)	III	0.6067	60.67%
Estrogen receptor binding	+	0.8857	88.57%
Androgen receptor binding	+	0.6449	64.49%
Thyroid receptor binding	+	0.7877	78.77%
Glucocorticoid receptor binding	+	0.8063	80.63%
Aromatase binding	+	0.7441	74.41%
PPAR gamma	+	0.6577	65.77%
Honey bee toxicity	-	0.7581	75.81%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9836	98.36%

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	96.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.13%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.08%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.53%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	89.50%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.09%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.73%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.73%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.33%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.65%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.56%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.04%	93.04%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.60%	95.71%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.93%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.74%	95.56%

Plants that contains it

• Vitex trifolia

Cross-Links

• PubChem: 154497380
• LOTUS: LTS0166858
• wikiData: Q105003698