Methyl Tetrahydrosarcoate

Details

• Internal ID: f88c8ad7-d68f-4e39-b835-f98484ff7805
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids
• IUPAC Name: methyl (1E,5S,9R,12S)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradecene-1-carboxylate
• InChI: InChI=1S/C21H32O5/c1-13(2)18-12-19(23)15(4)8-6-7-14(3)9-17(22)10-16(11-20(18)24)21(25)26-5/h10,13-15,18H,6-9,11-12H2,1-5H3/b16-10+/t14-,15+,18-/m0/s1
• InChI Key: FDULQXJIBZLYBH-VWKFCUKXSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₅
• Molecular Weight: 364.50 g/mol
• Exact Mass: 364.22497412 g/mol
• Topological Polar Surface Area (TPSA): 77.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.69
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• RefChem:158035
• methyl (1E,5S,9R,12S)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradecene-1-carboxylate
• CHEMBL253774

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.7005	70.05%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8304	83.04%
OATP2B1 inhibitior	-	0.8620	86.20%
OATP1B1 inhibitior	+	0.8814	88.14%
OATP1B3 inhibitior	+	0.9409	94.09%
MATE1 inhibitior	-	0.5000	50.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7617	76.17%
P-glycoprotein inhibitior	-	0.4568	45.68%
P-glycoprotein substrate	-	0.5768	57.68%
CYP3A4 substrate	+	0.5786	57.86%
CYP2C9 substrate	-	0.7707	77.07%
CYP2D6 substrate	-	0.9060	90.60%
CYP3A4 inhibition	-	0.7418	74.18%
CYP2C9 inhibition	-	0.8585	85.85%
CYP2C19 inhibition	-	0.8037	80.37%
CYP2D6 inhibition	-	0.9358	93.58%
CYP1A2 inhibition	-	0.7633	76.33%
CYP2C8 inhibition	-	0.8519	85.19%
CYP inhibitory promiscuity	-	0.9349	93.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7971	79.71%
Carcinogenicity (trinary)	Non-required	0.7050	70.50%
Eye corrosion	-	0.9617	96.17%
Eye irritation	-	0.8778	87.78%
Skin irritation	-	0.7149	71.49%
Skin corrosion	-	0.9898	98.98%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8175	81.75%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.6909	69.09%
skin sensitisation	-	0.6918	69.18%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	-	0.6164	61.64%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.5127	51.27%
Acute Oral Toxicity (c)	III	0.5635	56.35%
Estrogen receptor binding	-	0.5521	55.21%
Androgen receptor binding	+	0.5222	52.22%
Thyroid receptor binding	-	0.6823	68.23%
Glucocorticoid receptor binding	+	0.6629	66.29%
Aromatase binding	-	0.6869	68.69%
PPAR gamma	-	0.5697	56.97%
Honey bee toxicity	-	0.8997	89.97%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9900	99.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.41%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.17%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.99%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.52%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.30%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.24%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.07%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	85.70%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.58%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.67%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.64%	93.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.56%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.52%	99.23%
CHEMBL5255	O00206	Toll-like receptor 4	81.07%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44445649
• LOTUS: LTS0213219
• wikiData: Q104993811