Clavilactone I

Details

• Internal ID: 0a1768c9-9610-4243-91ba-baed5ffd0b75
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: (1R,13R,14R)-8-hydroxy-11-methoxy-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7,9,11-tetraen-16-one
• InChI: InChI=1S/C17H18O5/c1-9-4-3-7-17-15(22-17)14(21-16(17)19)13-10(8-9)11(18)5-6-12(13)20-2/h4-6,14-15,18H,3,7-8H2,1-2H3/t14-,15-,17-/m1/s1
• InChI Key: DYNDIVWSJFMOHQ-BFYDXBDKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₅
• Molecular Weight: 302.32 g/mol
• Exact Mass: 302.11542367 g/mol
• Topological Polar Surface Area (TPSA): 68.30 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.8125	81.25%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7983	79.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9548	95.48%
OATP1B3 inhibitior	+	0.8595	85.95%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7059	70.59%
P-glycoprotein inhibitior	-	0.8911	89.11%
P-glycoprotein substrate	-	0.8137	81.37%
CYP3A4 substrate	+	0.6320	63.20%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.7473	74.73%
CYP3A4 inhibition	-	0.6519	65.19%
CYP2C9 inhibition	-	0.8055	80.55%
CYP2C19 inhibition	-	0.6878	68.78%
CYP2D6 inhibition	-	0.8145	81.45%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.5719	57.19%
CYP inhibitory promiscuity	-	0.8096	80.96%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5235	52.35%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.8188	81.88%
Skin irritation	-	0.7152	71.52%
Skin corrosion	-	0.9364	93.64%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6809	68.09%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.7801	78.01%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.7091	70.91%
Acute Oral Toxicity (c)	II	0.2966	29.66%
Estrogen receptor binding	-	0.5632	56.32%
Androgen receptor binding	+	0.6231	62.31%
Thyroid receptor binding	-	0.5105	51.05%
Glucocorticoid receptor binding	+	0.8196	81.96%
Aromatase binding	-	0.7036	70.36%
PPAR gamma	+	0.7040	70.40%
Honey bee toxicity	-	0.8475	84.75%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9869	98.69%

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	96.38%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.65%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.51%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.94%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.68%	86.33%
CHEMBL2535	P11166	Glucose transporter	87.50%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.42%	94.00%
CHEMBL4208	P20618	Proteasome component C5	85.52%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.13%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.63%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.37%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.48%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.95%	97.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.73%	94.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682665
• LOTUS: LTS0046572
• wikiData: Q104991438