13-(4,5-Dimethyl-1,3-dioxolan-2-yl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-1-ol

Details

• Internal ID: bbd64060-a4d8-4a42-a7ed-7edafe04285e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 13-(4,5-dimethyl-1,3-dioxolan-2-yl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-1-ol
• SMILES (Canonical): CC1C(OC(O1)C2=CC3(C4(CCC5(CCC(=C5C4CC2O3)C(C)C)C)C)O)C
• SMILES (Isomeric): CC1C(OC(O1)C2=CC3(C4(CCC5(CCC(=C5C4CC2O3)C(C)C)C)C)O)C
• InChI: InChI=1S/C24H36O4/c1-13(2)16-7-8-22(5)9-10-23(6)18(20(16)22)11-19-17(12-24(23,25)28-19)21-26-14(3)15(4)27-21/h12-15,18-19,21,25H,7-11H2,1-6H3
• InChI Key: MOXLDRPILCQQSB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₄
• Molecular Weight: 388.50 g/mol
• Exact Mass: 388.26135963 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 4.72
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9834	98.34%
Caco-2	+	0.6198	61.98%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7659	76.59%
OATP2B1 inhibitior	-	0.8624	86.24%
OATP1B1 inhibitior	+	0.8639	86.39%
OATP1B3 inhibitior	+	0.8104	81.04%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7571	75.71%
BSEP inhibitior	-	0.6152	61.52%
P-glycoprotein inhibitior	-	0.6833	68.33%
P-glycoprotein substrate	-	0.6551	65.51%
CYP3A4 substrate	+	0.5979	59.79%
CYP2C9 substrate	-	0.8003	80.03%
CYP2D6 substrate	-	0.8020	80.20%
CYP3A4 inhibition	-	0.8437	84.37%
CYP2C9 inhibition	-	0.8141	81.41%
CYP2C19 inhibition	-	0.8149	81.49%
CYP2D6 inhibition	-	0.9419	94.19%
CYP1A2 inhibition	-	0.7092	70.92%
CYP2C8 inhibition	-	0.7354	73.54%
CYP inhibitory promiscuity	-	0.8639	86.39%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5051	50.51%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9334	93.34%
Skin irritation	-	0.5590	55.90%
Skin corrosion	-	0.9162	91.62%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6525	65.25%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.6776	67.76%
skin sensitisation	-	0.8283	82.83%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6257	62.57%
Acute Oral Toxicity (c)	III	0.3482	34.82%
Estrogen receptor binding	+	0.7156	71.56%
Androgen receptor binding	+	0.6892	68.92%
Thyroid receptor binding	+	0.7334	73.34%
Glucocorticoid receptor binding	+	0.6818	68.18%
Aromatase binding	+	0.7620	76.20%
PPAR gamma	+	0.5567	55.67%
Honey bee toxicity	-	0.7636	76.36%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9870	98.70%

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	97.14%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.52%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.76%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.78%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.88%	93.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.15%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.96%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.18%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.72%	94.45%
CHEMBL2581	P07339	Cathepsin D	81.39%	98.95%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.52%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.11%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162814260
• LOTUS: LTS0131474
• wikiData: Q104171925