CID 11844109

Details

• Internal ID: 9bc5e66d-e7f3-4c1f-810a-f6e8aba3fa4c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• SMILES (Canonical): CC1CC(=O)C2C(C(CCC2(C13CCC4(O3)CCOC4O)C)O)(C)C
• SMILES (Isomeric): C[C@@H]1CC(=O)[C@@H]2[C@@]([C@@]13CC[C@]4(O3)CCO[C@H]4O)(CC[C@@H](C2(C)C)O)C
• InChI: InChI=1S/C20H32O5/c1-12-11-13(21)15-17(2,3)14(22)5-6-18(15,4)20(12)8-7-19(25-20)9-10-24-16(19)23/h12,14-16,22-23H,5-11H2,1-4H3/t12-,14+,15+,16-,18+,19+,20-/m1/s1
• InChI Key: PITIZJDONNHGKA-KXOMVGNFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₅
• Molecular Weight: 352.50 g/mol
• Exact Mass: 352.22497412 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.43
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9753	97.53%
Caco-2	+	0.6229	62.29%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8159	81.59%
OATP2B1 inhibitior	-	0.8614	86.14%
OATP1B1 inhibitior	+	0.8528	85.28%
OATP1B3 inhibitior	+	0.8907	89.07%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.7904	79.04%
P-glycoprotein inhibitior	-	0.8042	80.42%
P-glycoprotein substrate	-	0.7567	75.67%
CYP3A4 substrate	+	0.6461	64.61%
CYP2C9 substrate	-	0.8097	80.97%
CYP2D6 substrate	-	0.8265	82.65%
CYP3A4 inhibition	-	0.8419	84.19%
CYP2C9 inhibition	-	0.8699	86.99%
CYP2C19 inhibition	-	0.9098	90.98%
CYP2D6 inhibition	-	0.9671	96.71%
CYP1A2 inhibition	-	0.8740	87.40%
CYP2C8 inhibition	-	0.7419	74.19%
CYP inhibitory promiscuity	-	0.9708	97.08%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5058	50.58%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.9031	90.31%
Skin irritation	-	0.5572	55.72%
Skin corrosion	-	0.9331	93.31%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6211	62.11%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5041	50.41%
skin sensitisation	-	0.9018	90.18%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.6612	66.12%
Acute Oral Toxicity (c)	III	0.4777	47.77%
Estrogen receptor binding	+	0.8348	83.48%
Androgen receptor binding	+	0.6501	65.01%
Thyroid receptor binding	+	0.7374	73.74%
Glucocorticoid receptor binding	+	0.6732	67.32%
Aromatase binding	+	0.7454	74.54%
PPAR gamma	-	0.5531	55.31%
Honey bee toxicity	-	0.7861	78.61%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9569	95.69%

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	92.65%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.69%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.91%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.71%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.57%	100.00%
CHEMBL2581	P07339	Cathepsin D	86.63%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.98%	92.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.26%	82.69%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.96%	85.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.16%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.57%	89.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.55%	95.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.26%	85.14%

Plants that contains it

• Leucas aspera

Cross-Links

• PubChem: 11844109
• LOTUS: LTS0063009
• wikiData: Q105209711