Anhydroverlotorin epoxide

Details

• Internal ID: 9bba7e6b-43ad-495b-8890-9e4c4807b9e8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (1S,2S,4R,11S)-4-methyl-8,12-dimethylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradecane-7,13-dione
• SMILES (Canonical): CC12CCC(=O)C(=C)CCC3C(C1O2)OC(=O)C3=C
• SMILES (Isomeric): C[C@@]12CCC(=O)C(=C)CC[C@@H]3[C@@H]([C@@H]1O2)OC(=O)C3=C
• InChI: InChI=1S/C15H18O4/c1-8-4-5-10-9(2)14(17)18-12(10)13-15(3,19-13)7-6-11(8)16/h10,12-13H,1-2,4-7H2,3H3/t10-,12-,13-,15+/m0/s1
• InChI Key: UUOFEGCVQGJQAR-GZCFXPHUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 55.90 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.94
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9871	98.71%
Caco-2	+	0.7675	76.75%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6948	69.48%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.9153	91.53%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.9531	95.31%
P-glycoprotein inhibitior	-	0.8230	82.30%
P-glycoprotein substrate	-	0.8743	87.43%
CYP3A4 substrate	+	0.5947	59.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8744	87.44%
CYP3A4 inhibition	-	0.8945	89.45%
CYP2C9 inhibition	-	0.9021	90.21%
CYP2C19 inhibition	-	0.9027	90.27%
CYP2D6 inhibition	-	0.9310	93.10%
CYP1A2 inhibition	+	0.7039	70.39%
CYP2C8 inhibition	-	0.7798	77.98%
CYP inhibitory promiscuity	-	0.9594	95.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5266	52.66%
Eye corrosion	-	0.9554	95.54%
Eye irritation	-	0.6827	68.27%
Skin irritation	-	0.5471	54.71%
Skin corrosion	-	0.8472	84.72%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4803	48.03%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.7156	71.56%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.6876	68.76%
Acute Oral Toxicity (c)	III	0.5552	55.52%
Estrogen receptor binding	+	0.8547	85.47%
Androgen receptor binding	+	0.7914	79.14%
Thyroid receptor binding	-	0.5330	53.30%
Glucocorticoid receptor binding	+	0.6576	65.76%
Aromatase binding	-	0.7211	72.11%
PPAR gamma	+	0.5528	55.28%
Honey bee toxicity	-	0.7304	73.04%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9868	98.68%

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	93.49%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.11%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.90%	95.56%
CHEMBL204	P00734	Thrombin	87.12%	96.01%
CHEMBL259	P32245	Melanocortin receptor 4	85.04%	95.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.95%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.85%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.40%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.26%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.16%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.83%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.90%	85.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.66%	93.04%
CHEMBL2581	P07339	Cathepsin D	80.35%	98.95%

Plants that contains it

• Tanacetum parthenium

Cross-Links

• PubChem: 139597382
• LOTUS: LTS0039181
• wikiData: Q105279496