Strevertene E

Details

• Internal ID: 2c6f7eb0-7341-4732-b219-f1a5cfda634e
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3R,4S,6S,8S,12R,14R,15R,16R,17Z,19Z,21Z,23Z,25Z,27S,28R)-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-2-oxo-28-propan-2-yl-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid
• InChI: InChI=1S/C33H52O10/c1-21(2)31-22(3)14-11-9-7-5-6-8-10-12-17-27(37)30(32(40)41)29(39)19-25(35)16-13-15-24(34)18-26(36)20-28(38)23(4)33(42)43-31/h5-12,14,17,21-31,34-39H,13,15-16,18-20H2,1-4H3,(H,40,41)/b6-5-,9-7-,10-8-,14-11-,17-12-/t22-,23+,24-,25+,26-,27+,28-,29+,30-,31+/m0/s1
• InChI Key: ZVJAKRLDGNGNOS-WGWGOIQKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₂O₁₀
• Molecular Weight: 608.80 g/mol
• Exact Mass: 608.35604785 g/mol
• Topological Polar Surface Area (TPSA): 185.00 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 2.83
• H-Bond Acceptor: 9
• H-Bond Donor: 7
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8267	82.67%
Caco-2	-	0.8411	84.11%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7712	77.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8688	86.88%
OATP1B3 inhibitior	+	0.9342	93.42%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5329	53.29%
P-glycoprotein inhibitior	-	0.4514	45.14%
P-glycoprotein substrate	-	0.6174	61.74%
CYP3A4 substrate	+	0.6000	60.00%
CYP2C9 substrate	-	0.8503	85.03%
CYP2D6 substrate	-	0.8887	88.87%
CYP3A4 inhibition	-	0.6795	67.95%
CYP2C9 inhibition	-	0.9021	90.21%
CYP2C19 inhibition	-	0.8777	87.77%
CYP2D6 inhibition	-	0.9410	94.10%
CYP1A2 inhibition	-	0.9059	90.59%
CYP2C8 inhibition	-	0.8510	85.10%
CYP inhibitory promiscuity	-	0.9861	98.61%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9228	92.28%
Carcinogenicity (trinary)	Non-required	0.7646	76.46%
Eye corrosion	-	0.9534	95.34%
Eye irritation	-	0.9340	93.40%
Skin irritation	-	0.6341	63.41%
Skin corrosion	-	0.9349	93.49%
Ames mutagenesis	-	0.7791	77.91%
Human Ether-a-go-go-Related Gene inhibition	+	0.7751	77.51%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6568	65.68%
skin sensitisation	-	0.8517	85.17%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.5339	53.39%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5999	59.99%
Acute Oral Toxicity (c)	III	0.4265	42.65%
Estrogen receptor binding	+	0.7846	78.46%
Androgen receptor binding	-	0.5128	51.28%
Thyroid receptor binding	+	0.5310	53.10%
Glucocorticoid receptor binding	+	0.6199	61.99%
Aromatase binding	-	0.4938	49.38%
PPAR gamma	+	0.6468	64.68%
Honey bee toxicity	-	0.8049	80.49%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9104	91.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.91%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	94.61%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.23%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.77%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.68%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.15%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.91%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.07%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.44%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.25%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.18%	96.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583428
• LOTUS: LTS0096589
• wikiData: Q75062404