(1R,2S,6S,7R,12S)-2,6-dimethyl-12-prop-1-en-2-yl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-ene-6-carboxylic acid

Details

• Internal ID: ab0b7490-a097-4c2c-980f-156be5c779fd
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: (1R,2S,6S,7R,12S)-2,6-dimethyl-12-prop-1-en-2-yl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-ene-6-carboxylic acid
• InChI: InChI=1S/C20H28O4/c1-13(2)19-10-11-20(24-23-19)14(12-19)6-7-15-17(3,16(21)22)8-5-9-18(15,20)4/h12,15H,1,5-11H2,2-4H3,(H,21,22)/t15-,17-,18-,19-,20+/m0/s1
• InChI Key: WMBGNPQDZHRODL-ONSCTEFMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.41
• H-Bond Acceptor: 3
• 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	+	0.9750	97.50%
Caco-2	+	0.8382	83.82%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5905	59.05%
OATP2B1 inhibitior	-	0.8636	86.36%
OATP1B1 inhibitior	+	0.8081	80.81%
OATP1B3 inhibitior	+	0.8324	83.24%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6321	63.21%
BSEP inhibitior	+	0.7558	75.58%
P-glycoprotein inhibitior	-	0.7484	74.84%
P-glycoprotein substrate	-	0.8320	83.20%
CYP3A4 substrate	+	0.6329	63.29%
CYP2C9 substrate	-	0.6027	60.27%
CYP2D6 substrate	-	0.8500	85.00%
CYP3A4 inhibition	-	0.6976	69.76%
CYP2C9 inhibition	-	0.7053	70.53%
CYP2C19 inhibition	-	0.7920	79.20%
CYP2D6 inhibition	-	0.9335	93.35%
CYP1A2 inhibition	-	0.6146	61.46%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.9356	93.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6615	66.15%
Eye corrosion	-	0.9805	98.05%
Eye irritation	-	0.8950	89.50%
Skin irritation	-	0.6277	62.77%
Skin corrosion	-	0.9394	93.94%
Ames mutagenesis	-	0.7254	72.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6623	66.23%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5447	54.47%
skin sensitisation	-	0.6505	65.05%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.5811	58.11%
Acute Oral Toxicity (c)	III	0.6131	61.31%
Estrogen receptor binding	+	0.6421	64.21%
Androgen receptor binding	+	0.6819	68.19%
Thyroid receptor binding	+	0.6675	66.75%
Glucocorticoid receptor binding	+	0.6999	69.99%
Aromatase binding	+	0.7223	72.23%
PPAR gamma	+	0.5895	58.95%
Honey bee toxicity	-	0.9402	94.02%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9904	99.04%

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	95.72%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.40%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	87.25%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.10%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.10%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.20%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.81%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.67%	95.89%
CHEMBL2581	P07339	Cathepsin D	80.00%	98.95%

Plants that contains it

• Illicium angustisepalum

Cross-Links

• PubChem: 10854040
• LOTUS: LTS0004394
• wikiData: Q105308422