Clavilactone H

Details

• Internal ID: 2a47a3b8-b936-4a2f-98bd-c9c916d40c40
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: (1S)-6-hydroxy-3-methoxy-9-methyl-15-oxatricyclo[11.2.1.02,7]hexadeca-2,4,6,9,13(16)-pentaen-14-one
• SMILES (Canonical): CC1=CCCC2=CC(C3=C(C=CC(=C3C1)O)OC)OC2=O
• SMILES (Isomeric): CC1=CCCC2=C[C@@H](C3=C(C=CC(=C3C1)O)OC)OC2=O
• InChI: InChI=1S/C17H18O4/c1-10-4-3-5-11-9-15(21-17(11)19)16-12(8-10)13(18)6-7-14(16)20-2/h4,6-7,9,15,18H,3,5,8H2,1-2H3/t15-/m0/s1
• InChI Key: OHPVZGLZMQGRLJ-HNNXBMFYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₄
• Molecular Weight: 286.32 g/mol
• Exact Mass: 286.12050905 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.21
• H-Bond Acceptor: 4
• 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	+	0.9974	99.74%
Caco-2	+	0.7630	76.30%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7096	70.96%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.9456	94.56%
OATP1B3 inhibitior	+	0.9285	92.85%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.8703	87.03%
P-glycoprotein substrate	-	0.8788	87.88%
CYP3A4 substrate	+	0.5825	58.25%
CYP2C9 substrate	+	0.5936	59.36%
CYP2D6 substrate	-	0.8251	82.51%
CYP3A4 inhibition	+	0.5860	58.60%
CYP2C9 inhibition	-	0.6824	68.24%
CYP2C19 inhibition	-	0.5407	54.07%
CYP2D6 inhibition	-	0.7947	79.47%
CYP1A2 inhibition	+	0.8926	89.26%
CYP2C8 inhibition	-	0.6046	60.46%
CYP inhibitory promiscuity	-	0.5729	57.29%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.8940	89.40%
Carcinogenicity (trinary)	Non-required	0.6289	62.89%
Eye corrosion	-	0.9655	96.55%
Eye irritation	-	0.6597	65.97%
Skin irritation	-	0.7550	75.50%
Skin corrosion	-	0.9535	95.35%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6544	65.44%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5408	54.08%
skin sensitisation	-	0.7403	74.03%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.6938	69.38%
Acute Oral Toxicity (c)	II	0.4721	47.21%
Estrogen receptor binding	-	0.5344	53.44%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5458	54.58%
Glucocorticoid receptor binding	+	0.8397	83.97%
Aromatase binding	-	0.7417	74.17%
PPAR gamma	+	0.7230	72.30%
Honey bee toxicity	-	0.8737	87.37%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9965	99.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.27%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.10%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.68%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.30%	96.09%
CHEMBL2535	P11166	Glucose transporter	87.61%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.92%	86.33%
CHEMBL4208	P20618	Proteasome component C5	85.39%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.82%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.06%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.37%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.80%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.51%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682664
• LOTUS: LTS0105052
• wikiData: Q105192203