CID 71577606

Details

• Internal ID: 90ab15b5-6260-461a-88f1-4687c7609dd6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• SMILES (Canonical): CC1CCC2C(C(CCC2(C13CCC4(O3)CC(OC4OC)OC)C)OC(=O)C)(C)C
• SMILES (Isomeric): C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC[C@]4(O3)C[C@H](O[C@H]4OC)OC)(CC[C@@H](C2(C)C)OC(=O)C)C
• InChI: InChI=1S/C24H40O6/c1-15-8-9-17-21(3,4)18(28-16(2)25)10-11-22(17,5)24(15)13-12-23(30-24)14-19(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: LGITXCALUZAZQD-LHECGIGESA-N
• Popularity: 1 reference 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: 4.40
• 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	+	0.9837	98.37%
Caco-2	+	0.5162	51.62%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6883	68.83%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.8307	83.07%
OATP1B3 inhibitior	+	0.9644	96.44%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.6876	68.76%
P-glycoprotein inhibitior	-	0.5292	52.92%
P-glycoprotein substrate	-	0.6975	69.75%
CYP3A4 substrate	+	0.6945	69.45%
CYP2C9 substrate	-	0.8185	81.85%
CYP2D6 substrate	-	0.8782	87.82%
CYP3A4 inhibition	-	0.7568	75.68%
CYP2C9 inhibition	-	0.8561	85.61%
CYP2C19 inhibition	-	0.7284	72.84%
CYP2D6 inhibition	-	0.9412	94.12%
CYP1A2 inhibition	-	0.8262	82.62%
CYP2C8 inhibition	-	0.5804	58.04%
CYP inhibitory promiscuity	-	0.9369	93.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5598	55.98%
Eye corrosion	-	0.9845	98.45%
Eye irritation	-	0.8462	84.62%
Skin irritation	-	0.6820	68.20%
Skin corrosion	-	0.8870	88.70%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5296	52.96%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8452	84.52%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.5480	54.80%
Acute Oral Toxicity (c)	III	0.4729	47.29%
Estrogen receptor binding	+	0.8456	84.56%
Androgen receptor binding	+	0.6940	69.40%
Thyroid receptor binding	+	0.6516	65.16%
Glucocorticoid receptor binding	+	0.6749	67.49%
Aromatase binding	+	0.7549	75.49%
PPAR gamma	+	0.7386	73.86%
Honey bee toxicity	-	0.7230	72.30%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5055	50.55%
Fish aquatic toxicity	+	0.9601	96.01%

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	98.03%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	91.29%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.99%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.32%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.05%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.86%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.49%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.06%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.51%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.32%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.47%	92.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.97%	95.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.85%	95.71%

Plants that contains it

• Vitex trifolia

Cross-Links

• PubChem: 71577606
• LOTUS: LTS0128265
• wikiData: Q105151376