dimethyl (4aR,6aS,7R,11aS,11bS)-11b-formyl-7-methyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4,4-dicarboxylate

Details

• Internal ID: 61bd4331-4a91-41ac-b8ed-8ccc84e894b4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: dimethyl (4aR,6aS,7R,11aS,11bS)-11b-formyl-7-methyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4,4-dicarboxylate
• InChI: InChI=1S/C22H28O6/c1-13-14-5-6-18-21(12-23,16(14)11-17-15(13)7-10-28-17)8-4-9-22(18,19(24)26-2)20(25)27-3/h7,10,12-14,16,18H,4-6,8-9,11H2,1-3H3/t13-,14+,16+,18-,21+/m1/s1
• InChI Key: UICODADYHFQXOT-UTYHWBTFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₆
• Molecular Weight: 388.50 g/mol
• Exact Mass: 388.18858861 g/mol
• Topological Polar Surface Area (TPSA): 82.80 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.28
• H-Bond Acceptor: 6
• 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	+	0.9909	99.09%
Caco-2	+	0.6024	60.24%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7093	70.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8829	88.29%
OATP1B3 inhibitior	+	0.9622	96.22%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.5633	56.33%
P-glycoprotein inhibitior	-	0.4745	47.45%
P-glycoprotein substrate	-	0.6333	63.33%
CYP3A4 substrate	+	0.6653	66.53%
CYP2C9 substrate	-	0.8119	81.19%
CYP2D6 substrate	-	0.7786	77.86%
CYP3A4 inhibition	-	0.8656	86.56%
CYP2C9 inhibition	-	0.6930	69.30%
CYP2C19 inhibition	-	0.7449	74.49%
CYP2D6 inhibition	-	0.9459	94.59%
CYP1A2 inhibition	-	0.7290	72.90%
CYP2C8 inhibition	+	0.6461	64.61%
CYP inhibitory promiscuity	-	0.7906	79.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6563	65.63%
Eye corrosion	-	0.9737	97.37%
Eye irritation	-	0.9572	95.72%
Skin irritation	-	0.8426	84.26%
Skin corrosion	-	0.9532	95.32%
Ames mutagenesis	-	0.7224	72.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.6984	69.84%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5073	50.73%
skin sensitisation	-	0.8869	88.69%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7932	79.32%
Acute Oral Toxicity (c)	III	0.4864	48.64%
Estrogen receptor binding	+	0.8981	89.81%
Androgen receptor binding	+	0.7329	73.29%
Thyroid receptor binding	+	0.5307	53.07%
Glucocorticoid receptor binding	+	0.7680	76.80%
Aromatase binding	+	0.5396	53.96%
PPAR gamma	+	0.6017	60.17%
Honey bee toxicity	-	0.7885	78.85%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9787	97.87%

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	96.58%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.78%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.85%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.99%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	90.88%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.01%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.98%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.01%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.79%	89.00%
CHEMBL5028	O14672	ADAM10	80.58%	97.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.05%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24854301
• NPASS: NPC101325
• LOTUS: LTS0076417
• wikiData: Q105273230