Capnodiumone

Details

• Internal ID: 09642d13-ede3-4b97-83bb-383e2ea7c3cc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
• IUPAC Name: [(1aS,2S,3R,3aR,7bR)-3,3a-dimethyl-6-oxo-5-propan-2-ylidene-2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxiren-2-yl] acetate
• SMILES (Canonical): CC1C(C2C(O2)C3=CC(=O)C(=C(C)C)CC13C)OC(=O)C
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]2[C@H](O2)C3=CC(=O)C(=C(C)C)C[C@]13C)OC(=O)C
• InChI: InChI=1S/C17H22O4/c1-8(2)11-7-17(5)9(3)14(20-10(4)18)16-15(21-16)12(17)6-13(11)19/h6,9,14-16H,7H2,1-5H3/t9-,14-,15+,16-,17+/m0/s1
• InChI Key: MTKFYFUMRDWILS-LCSQBETGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₄
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.15180918 g/mol
• Topological Polar Surface Area (TPSA): 55.90 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.58
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	+	0.7826	78.26%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6009	60.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8755	87.55%
OATP1B3 inhibitior	+	0.9254	92.54%
MATE1 inhibitior	+	0.5200	52.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6919	69.19%
P-glycoprotein inhibitior	-	0.7827	78.27%
P-glycoprotein substrate	-	0.8695	86.95%
CYP3A4 substrate	+	0.6149	61.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9003	90.03%
CYP3A4 inhibition	-	0.7912	79.12%
CYP2C9 inhibition	-	0.8334	83.34%
CYP2C19 inhibition	-	0.7462	74.62%
CYP2D6 inhibition	-	0.9104	91.04%
CYP1A2 inhibition	-	0.7338	73.38%
CYP2C8 inhibition	-	0.8640	86.40%
CYP inhibitory promiscuity	-	0.7316	73.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9043	90.43%
Carcinogenicity (trinary)	Non-required	0.4990	49.90%
Eye corrosion	-	0.9795	97.95%
Eye irritation	-	0.8001	80.01%
Skin irritation	-	0.6478	64.78%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4863	48.63%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.5158	51.58%
skin sensitisation	-	0.6052	60.52%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.4669	46.69%
Acute Oral Toxicity (c)	III	0.5442	54.42%
Estrogen receptor binding	+	0.6242	62.42%
Androgen receptor binding	+	0.5347	53.47%
Thyroid receptor binding	+	0.5140	51.40%
Glucocorticoid receptor binding	-	0.6839	68.39%
Aromatase binding	-	0.6882	68.82%
PPAR gamma	-	0.5997	59.97%
Honey bee toxicity	-	0.8872	88.72%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5950	59.50%
Fish aquatic toxicity	+	0.9947	99.47%

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	97.81%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.01%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.71%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	93.81%	83.82%
CHEMBL2581	P07339	Cathepsin D	93.40%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.39%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.56%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.92%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.91%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.98%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.88%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	85.68%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.04%	97.25%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.17%	95.50%
CHEMBL1951	P21397	Monoamine oxidase A	81.01%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584365
• LOTUS: LTS0020804
• wikiData: Q77310925