Cuevaene B

Details

• Internal ID: bebafdd9-56b5-4a07-b632-2961a9fee66b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: (2E,4Z,6E)-7-[2-hydroxy-3-(2,4,5-trihydroxyphenyl)cyclohex-2-en-1-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid
• InChI: InChI=1S/C21H24O7/c1-12(9-14(28-2)6-7-20(25)26)8-13-4-3-5-15(21(13)27)16-10-18(23)19(24)11-17(16)22/h6-11,13,22-24,27H,3-5H2,1-2H3,(H,25,26)/b7-6+,12-8+,14-9-
• InChI Key: WKLFGCOQAHCWHB-PINZUCEXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₇
• Molecular Weight: 388.40 g/mol
• Exact Mass: 388.15220310 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.99
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

• (2E,4Z,6E)-7-[2-hydroxy-3-(2,4,5-trihydroxyphenyl)cyclohex-2-en-1-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9290	92.90%
Caco-2	-	0.7895	78.95%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8597	85.97%
OATP2B1 inhibitior	-	0.5714	57.14%
OATP1B1 inhibitior	+	0.8970	89.70%
OATP1B3 inhibitior	+	0.9367	93.67%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7838	78.38%
BSEP inhibitior	+	0.9177	91.77%
P-glycoprotein inhibitior	-	0.5305	53.05%
P-glycoprotein substrate	-	0.6510	65.10%
CYP3A4 substrate	+	0.5959	59.59%
CYP2C9 substrate	-	0.5824	58.24%
CYP2D6 substrate	-	0.8747	87.47%
CYP3A4 inhibition	-	0.9196	91.96%
CYP2C9 inhibition	+	0.5270	52.70%
CYP2C19 inhibition	-	0.5224	52.24%
CYP2D6 inhibition	-	0.8844	88.44%
CYP1A2 inhibition	+	0.6528	65.28%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.5509	55.09%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8566	85.66%
Carcinogenicity (trinary)	Non-required	0.6723	67.23%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.8486	84.86%
Skin irritation	-	0.7228	72.28%
Skin corrosion	-	0.9330	93.30%
Ames mutagenesis	-	0.7154	71.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8431	84.31%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	-	0.5197	51.97%
skin sensitisation	-	0.7075	70.75%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.8109	81.09%
Acute Oral Toxicity (c)	III	0.4734	47.34%
Estrogen receptor binding	+	0.9305	93.05%
Androgen receptor binding	+	0.6482	64.82%
Thyroid receptor binding	+	0.7029	70.29%
Glucocorticoid receptor binding	+	0.7852	78.52%
Aromatase binding	+	0.7342	73.42%
PPAR gamma	+	0.6398	63.98%
Honey bee toxicity	-	0.8435	84.35%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9916	99.16%

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	99.13%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.09%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.99%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.92%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.84%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.35%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.86%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.80%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	84.62%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.15%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.95%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.61%	92.62%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.71%	93.03%
CHEMBL2535	P11166	Glucose transporter	80.01%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10430346
• LOTUS: LTS0235967
• wikiData: Q77512694