CID 85216571

Details

• Internal ID: d9fb7de5-d95f-4660-a206-e94b4e502177
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• SMILES (Canonical): CC1CCC2C(CCCC2(C13CCC4(O3)CC(OC4OC)OC)C)(C)C
• SMILES (Isomeric): CC1CCC2C(CCCC2(C13CCC4(O3)CC(OC4OC)OC)C)(C)C
• InChI: InChI=1S/C22H38O4/c1-15-8-9-16-19(2,3)10-7-11-20(16,4)22(15)13-12-21(26-22)14-17(23-5)25-18(21)24-6/h15-18H,7-14H2,1-6H3
• InChI Key: DDLXKCMOPRPBNK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₈O₄
• Molecular Weight: 366.50 g/mol
• Exact Mass: 366.27700969 g/mol
• Topological Polar Surface Area (TPSA): 36.90 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.90
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9812	98.12%
Caco-2	+	0.6924	69.24%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5731	57.31%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.8831	88.31%
OATP1B3 inhibitior	+	0.9447	94.47%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7168	71.68%
P-glycoprotein inhibitior	-	0.7318	73.18%
P-glycoprotein substrate	-	0.7605	76.05%
CYP3A4 substrate	+	0.6545	65.45%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8074	80.74%
CYP3A4 inhibition	-	0.8910	89.10%
CYP2C9 inhibition	-	0.8396	83.96%
CYP2C19 inhibition	-	0.7054	70.54%
CYP2D6 inhibition	-	0.9168	91.68%
CYP1A2 inhibition	-	0.8508	85.08%
CYP2C8 inhibition	-	0.5875	58.75%
CYP inhibitory promiscuity	-	0.9233	92.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5607	56.07%
Eye corrosion	-	0.9768	97.68%
Eye irritation	-	0.6984	69.84%
Skin irritation	-	0.7738	77.38%
Skin corrosion	-	0.9299	92.99%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4292	42.92%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.6573	65.73%
skin sensitisation	-	0.8337	83.37%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.5917	59.17%
Acute Oral Toxicity (c)	III	0.6164	61.64%
Estrogen receptor binding	+	0.8834	88.34%
Androgen receptor binding	+	0.6606	66.06%
Thyroid receptor binding	+	0.7422	74.22%
Glucocorticoid receptor binding	+	0.6170	61.70%
Aromatase binding	+	0.8013	80.13%
PPAR gamma	+	0.6834	68.34%
Honey bee toxicity	-	0.7796	77.96%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9007	90.07%

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	95.39%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.88%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.46%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.88%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.63%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.90%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.33%	91.11%
CHEMBL5203	P33316	dUTP pyrophosphatase	87.03%	99.18%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.12%	97.14%
CHEMBL3920	Q04759	Protein kinase C theta	84.64%	97.69%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	84.62%	98.99%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.44%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.72%	100.00%
CHEMBL332	P03956	Matrix metalloproteinase-1	83.44%	94.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.26%	97.33%
CHEMBL1871	P10275	Androgen Receptor	81.67%	96.43%

Plants that contains it

• Vitex rotundifolia

Cross-Links

• PubChem: 85216571
• LOTUS: LTS0124926
• wikiData: Q104976564