Botryosphaerin E

Details

• Internal ID: a8299b4a-aa49-4f75-8a17-0826420ce052
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1S,4aR,5S,8aR)-5-(4-carboxy-3-hydroxy-3-methylbutyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
• InChI: InChI=1S/C20H32O5/c1-13-6-7-15-19(3,9-5-10-20(15,4)17(23)24)14(13)8-11-18(2,25)12-16(21)22/h14-15,25H,1,5-12H2,2-4H3,(H,21,22)(H,23,24)/t14-,15+,18?,19+,20-/m0/s1
• InChI Key: LCXMQGJXOTYBJT-AAOSLUBHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₅
• Molecular Weight: 352.50 g/mol
• Exact Mass: 352.22497412 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.86
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

• (1S,4aR,5S,8aR)-5-(4-carboxy-3-hydroxy-3-methylbutyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
• RefChem:121114
• SCHEMBL30817788
• CHEBI:205647

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9634	96.34%
Caco-2	+	0.6945	69.45%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6922	69.22%
OATP2B1 inhibitior	-	0.8637	86.37%
OATP1B1 inhibitior	+	0.7934	79.34%
OATP1B3 inhibitior	-	0.2614	26.14%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6771	67.71%
BSEP inhibitior	-	0.4743	47.43%
P-glycoprotein inhibitior	-	0.8036	80.36%
P-glycoprotein substrate	-	0.7745	77.45%
CYP3A4 substrate	+	0.6177	61.77%
CYP2C9 substrate	-	0.6020	60.20%
CYP2D6 substrate	-	0.8813	88.13%
CYP3A4 inhibition	-	0.6069	60.69%
CYP2C9 inhibition	-	0.8812	88.12%
CYP2C19 inhibition	-	0.8915	89.15%
CYP2D6 inhibition	-	0.9530	95.30%
CYP1A2 inhibition	-	0.8881	88.81%
CYP2C8 inhibition	-	0.6487	64.87%
CYP inhibitory promiscuity	-	0.8871	88.71%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6981	69.81%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.7883	78.83%
Skin irritation	+	0.5089	50.89%
Skin corrosion	-	0.9568	95.68%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4768	47.68%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.6891	68.91%
skin sensitisation	-	0.6089	60.89%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7190	71.90%
Acute Oral Toxicity (c)	I	0.4190	41.90%
Estrogen receptor binding	+	0.6546	65.46%
Androgen receptor binding	+	0.5511	55.11%
Thyroid receptor binding	+	0.6590	65.90%
Glucocorticoid receptor binding	+	0.7927	79.27%
Aromatase binding	+	0.6336	63.36%
PPAR gamma	-	0.5477	54.77%
Honey bee toxicity	-	0.9150	91.50%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.83%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.71%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.67%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.34%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.98%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.02%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.61%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.87%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.20%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.80%	96.38%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.08%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44179850
• LOTUS: LTS0249604
• wikiData: Q77514119