Laurencia sesquiterpene 1

Details

• Internal ID: 222f30ab-0eb0-403e-8bea-a602a26f976a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 1-[(1R,3R,7S,8S,10R)-8-acetyl-4-hydroxy-10-methyl-2,9,11,14,15-pentaoxatetracyclo[6.5.1.13,7.01,10]pentadecan-3-yl]ethanone
• InChI: InChI=1S/C15H20O8/c1-8(16)14-10(18)4-5-11(20-14)15(9(2)17)21-12(3)13(22-14,23-15)6-7-19-12/h10-11,18H,4-7H2,1-3H3/t10?,11-,12+,13+,14-,15+/m0/s1
• InChI Key: BBMMSLGOXDWPOL-AMOJUMQQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₈
• Molecular Weight: 328.31 g/mol
• Exact Mass: 328.11581759 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): 0.01
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• NSC611118
• NSC-611118

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9074	90.74%
Caco-2	+	0.5993	59.93%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7119	71.19%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.9297	92.97%
OATP1B3 inhibitior	+	0.9081	90.81%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8602	86.02%
P-glycoprotein inhibitior	-	0.7571	75.71%
P-glycoprotein substrate	-	0.8586	85.86%
CYP3A4 substrate	+	0.6467	64.67%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8006	80.06%
CYP3A4 inhibition	-	0.9246	92.46%
CYP2C9 inhibition	-	0.9548	95.48%
CYP2C19 inhibition	-	0.9528	95.28%
CYP2D6 inhibition	-	0.9696	96.96%
CYP1A2 inhibition	-	0.8804	88.04%
CYP2C8 inhibition	-	0.8398	83.98%
CYP inhibitory promiscuity	-	0.9953	99.53%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6523	65.23%
Eye corrosion	-	0.9769	97.69%
Eye irritation	-	0.9122	91.22%
Skin irritation	-	0.6553	65.53%
Skin corrosion	-	0.7580	75.80%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7648	76.48%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8953	89.53%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.6418	64.18%
Acute Oral Toxicity (c)	III	0.4843	48.43%
Estrogen receptor binding	+	0.8157	81.57%
Androgen receptor binding	+	0.5306	53.06%
Thyroid receptor binding	+	0.7085	70.85%
Glucocorticoid receptor binding	-	0.5196	51.96%
Aromatase binding	-	0.5376	53.76%
PPAR gamma	+	0.5877	58.77%
Honey bee toxicity	-	0.8866	88.66%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.6205	62.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.25%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.29%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	86.94%	91.19%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	85.45%	98.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.66%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.44%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.35%	95.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.64%	89.05%
CHEMBL4588	P22894	Matrix metalloproteinase 8	82.62%	94.66%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.26%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.36%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.48%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.12%	95.89%
CHEMBL4073	P09237	Matrix metalloproteinase 7	80.01%	97.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5459083
• LOTUS: LTS0030028
• wikiData: Q104922857