Angustanoic acid D

Details

• Internal ID: 5561b4fb-2793-431d-85ef-35ee5808647c
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: (1R,2S,6S,7R,12S)-12-(2-hydroxypropan-2-yl)-2,6-dimethyl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-ene-6-carboxylic acid
• SMILES (Canonical): CC1(CCCC2(C1CCC3=CC4(CCC32OO4)C(C)(C)O)C)C(=O)O
• SMILES (Isomeric): C[C@@]1(CCC[C@]2([C@H]1CCC3=C[C@@]4(CC[C@@]32OO4)C(C)(C)O)C)C(=O)O
• InChI: InChI=1S/C20H30O5/c1-16(2,23)19-10-11-20(25-24-19)13(12-19)6-7-14-17(3,15(21)22)8-5-9-18(14,20)4/h12,14,23H,5-11H2,1-4H3,(H,21,22)/t14-,17-,18-,19-,20+/m0/s1
• InChI Key: FPDDUPUDFYVZHW-QOOKETHRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₅
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.20932405 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.61
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9653	96.53%
Caco-2	+	0.7946	79.46%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6499	64.99%
OATP2B1 inhibitior	-	0.8614	86.14%
OATP1B1 inhibitior	+	0.8506	85.06%
OATP1B3 inhibitior	+	0.8267	82.67%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5821	58.21%
BSEP inhibitior	+	0.7562	75.62%
P-glycoprotein inhibitior	-	0.8450	84.50%
P-glycoprotein substrate	-	0.7937	79.37%
CYP3A4 substrate	+	0.6362	63.62%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8570	85.70%
CYP3A4 inhibition	-	0.8850	88.50%
CYP2C9 inhibition	-	0.7792	77.92%
CYP2C19 inhibition	-	0.8148	81.48%
CYP2D6 inhibition	-	0.9247	92.47%
CYP1A2 inhibition	-	0.6518	65.18%
CYP2C8 inhibition	+	0.5124	51.24%
CYP inhibitory promiscuity	-	0.9139	91.39%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6067	60.67%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.8600	86.00%
Skin irritation	-	0.6397	63.97%
Skin corrosion	-	0.9388	93.88%
Ames mutagenesis	-	0.7354	73.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.8017	80.17%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5052	50.52%
skin sensitisation	-	0.6657	66.57%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7370	73.70%
Acute Oral Toxicity (c)	III	0.5117	51.17%
Estrogen receptor binding	+	0.7088	70.88%
Androgen receptor binding	+	0.6672	66.72%
Thyroid receptor binding	+	0.6455	64.55%
Glucocorticoid receptor binding	+	0.7315	73.15%
Aromatase binding	+	0.6940	69.40%
PPAR gamma	+	0.5520	55.20%
Honey bee toxicity	-	0.9586	95.86%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9802	98.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.51%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.84%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.51%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.70%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.97%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.79%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	84.65%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.44%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.29%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.25%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.08%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.91%	97.09%

Plants that contains it

• Asparagus racemosus
• Brucea antidysenterica
• Illicium angustisepalum
• Phagnalon bicolor
• Pinus yunnanensis
• Squamopappus skutchii

Cross-Links

• PubChem: 10760330
• NPASS: NPC3417
• LOTUS: LTS0096133
• wikiData: Q104999097