Trimethyl 4-methyl-14-methylidene-6-oxapentacyclo[11.2.1.01,10.03,9.05,7]hexadecane-2,4,9-tricarboxylate

Details

• Internal ID: e717e665-b737-4273-bc2b-7455b706b544
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > C20-gibberellins
• IUPAC Name: trimethyl 4-methyl-14-methylidene-6-oxapentacyclo[11.2.1.01,10.03,9.05,7]hexadecane-2,4,9-tricarboxylate
• InChI: InChI=1S/C23H30O7/c1-11-8-22-9-12(11)6-7-14(22)23(20(26)29-5)10-13-17(30-13)21(2,19(25)28-4)16(23)15(22)18(24)27-3/h12-17H,1,6-10H2,2-5H3
• InChI Key: CMGNVXUKNSWZPR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₀O₇
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.19915329 g/mol
• Topological Polar Surface Area (TPSA): 91.40 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.28
• H-Bond Acceptor: 7
• 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	+	0.9774	97.74%
Caco-2	+	0.5345	53.45%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5993	59.93%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.8879	88.79%
OATP1B3 inhibitior	+	0.9525	95.25%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7612	76.12%
P-glycoprotein inhibitior	-	0.5061	50.61%
P-glycoprotein substrate	-	0.5695	56.95%
CYP3A4 substrate	+	0.6762	67.62%
CYP2C9 substrate	-	0.8095	80.95%
CYP2D6 substrate	-	0.8511	85.11%
CYP3A4 inhibition	-	0.6637	66.37%
CYP2C9 inhibition	-	0.7163	71.63%
CYP2C19 inhibition	-	0.7110	71.10%
CYP2D6 inhibition	-	0.9432	94.32%
CYP1A2 inhibition	-	0.6184	61.84%
CYP2C8 inhibition	+	0.4443	44.43%
CYP inhibitory promiscuity	-	0.7357	73.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8543	85.43%
Carcinogenicity (trinary)	Non-required	0.6778	67.78%
Eye corrosion	-	0.9673	96.73%
Eye irritation	-	0.8903	89.03%
Skin irritation	-	0.7118	71.18%
Skin corrosion	-	0.9487	94.87%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5502	55.02%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.5159	51.59%
skin sensitisation	-	0.5973	59.73%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.7711	77.11%
Acute Oral Toxicity (c)	III	0.4511	45.11%
Estrogen receptor binding	+	0.8329	83.29%
Androgen receptor binding	+	0.6576	65.76%
Thyroid receptor binding	+	0.5959	59.59%
Glucocorticoid receptor binding	+	0.7094	70.94%
Aromatase binding	+	0.6448	64.48%
PPAR gamma	+	0.7108	71.08%
Honey bee toxicity	-	0.8443	84.43%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9795	97.95%

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	94.90%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.52%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.04%	94.45%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.35%	92.88%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.96%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	87.36%	91.19%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.40%	96.77%
CHEMBL221	P23219	Cyclooxygenase-1	84.00%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.68%	96.38%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.24%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.64%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.99%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.77%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.29%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162945613
• LOTUS: LTS0098184
• wikiData: Q104964472