Acaciicolide B

Details

• Internal ID: 59c08a01-9b6d-4efe-9e8b-f997a9c16e86
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: (1R,6R)-8,9-dihydroxy-9-(hydroxymethyl)-2,2,6-trimethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-en-5-one
• InChI: InChI=1S/C15H22O5/c1-11(2)5-4-10(17)12(3)13(11)6-7-14(18,9-16)15(19,8-13)20-12/h4-5,16,18-19H,6-9H2,1-3H3/t12-,13+,14?,15?/m0/s1
• InChI Key: WGPNDQAUYHDXQA-ZUJMUWTESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₅
• Molecular Weight: 282.33 g/mol
• Exact Mass: 282.14672380 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.52
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9038	90.38%
Caco-2	+	0.7171	71.71%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7420	74.20%
OATP2B1 inhibitior	-	0.8507	85.07%
OATP1B1 inhibitior	+	0.9097	90.97%
OATP1B3 inhibitior	+	0.9363	93.63%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7042	70.42%
BSEP inhibitior	-	0.7993	79.93%
P-glycoprotein inhibitior	-	0.9495	94.95%
P-glycoprotein substrate	-	0.8402	84.02%
CYP3A4 substrate	+	0.5544	55.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8658	86.58%
CYP3A4 inhibition	-	0.8613	86.13%
CYP2C9 inhibition	-	0.8237	82.37%
CYP2C19 inhibition	-	0.8591	85.91%
CYP2D6 inhibition	-	0.9489	94.89%
CYP1A2 inhibition	-	0.8707	87.07%
CYP2C8 inhibition	-	0.8432	84.32%
CYP inhibitory promiscuity	-	0.9397	93.97%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6547	65.47%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.8725	87.25%
Skin irritation	-	0.5810	58.10%
Skin corrosion	-	0.9390	93.90%
Ames mutagenesis	+	0.5330	53.30%
Human Ether-a-go-go-Related Gene inhibition	-	0.7708	77.08%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5442	54.42%
skin sensitisation	-	0.8837	88.37%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.7288	72.88%
Acute Oral Toxicity (c)	III	0.4910	49.10%
Estrogen receptor binding	+	0.7017	70.17%
Androgen receptor binding	+	0.6382	63.82%
Thyroid receptor binding	+	0.5397	53.97%
Glucocorticoid receptor binding	+	0.6431	64.31%
Aromatase binding	+	0.7666	76.66%
PPAR gamma	-	0.5682	56.82%
Honey bee toxicity	-	0.9657	96.57%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9465	94.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.02%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.24%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.00%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.68%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.19%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.24%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.05%	94.00%
CHEMBL4208	P20618	Proteasome component C5	83.70%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.19%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	80.05%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590758
• LOTUS: LTS0035987
• wikiData: Q105304786