Strevertene C

Details

• Internal ID: 7afc10c5-61de-48a5-bfe5-d95ca3f27c54
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3R,4S,6S,8S,12R,14R,15R,16R,17Z,19Z,21Z,23Z,25Z,27S,28R)-28-ethyl-4,6,8,12,14,16-hexahydroxy-3,27-dimethyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid
• InChI: InChI=1S/C32H50O10/c1-4-29-21(2)14-11-9-7-5-6-8-10-12-17-26(36)30(31(39)40)28(38)19-24(34)16-13-15-23(33)18-25(35)20-27(37)22(3)32(41)42-29/h5-12,14,17,21-30,33-38H,4,13,15-16,18-20H2,1-3H3,(H,39,40)/b6-5-,9-7-,10-8-,14-11-,17-12-/t21-,22+,23-,24+,25-,26+,27-,28+,29+,30-/m0/s1
• InChI Key: ALIOWXDCTBYGOF-YHESGONPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₀O₁₀
• Molecular Weight: 594.70 g/mol
• Exact Mass: 594.34039779 g/mol
• Topological Polar Surface Area (TPSA): 185.00 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 2.58
• 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	+	0.8404	84.04%
Caco-2	-	0.8402	84.02%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7454	74.54%
OATP2B1 inhibitior	-	0.8629	86.29%
OATP1B1 inhibitior	+	0.8284	82.84%
OATP1B3 inhibitior	+	0.9367	93.67%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5110	51.10%
P-glycoprotein inhibitior	-	0.4882	48.82%
P-glycoprotein substrate	-	0.6145	61.45%
CYP3A4 substrate	+	0.5817	58.17%
CYP2C9 substrate	-	0.8503	85.03%
CYP2D6 substrate	-	0.8887	88.87%
CYP3A4 inhibition	+	0.6174	61.74%
CYP2C9 inhibition	-	0.9247	92.47%
CYP2C19 inhibition	-	0.7564	75.64%
CYP2D6 inhibition	-	0.9302	93.02%
CYP1A2 inhibition	-	0.9252	92.52%
CYP2C8 inhibition	-	0.7934	79.34%
CYP inhibitory promiscuity	-	0.9665	96.65%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.7667	76.67%
Eye corrosion	-	0.9734	97.34%
Eye irritation	-	0.9352	93.52%
Skin irritation	-	0.6536	65.36%
Skin corrosion	-	0.9256	92.56%
Ames mutagenesis	-	0.7374	73.74%
Human Ether-a-go-go-Related Gene inhibition	+	0.8139	81.39%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.7138	71.38%
skin sensitisation	-	0.8736	87.36%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.6249	62.49%
Acute Oral Toxicity (c)	III	0.5123	51.23%
Estrogen receptor binding	+	0.8195	81.95%
Androgen receptor binding	+	0.5239	52.39%
Thyroid receptor binding	+	0.5316	53.16%
Glucocorticoid receptor binding	+	0.6243	62.43%
Aromatase binding	-	0.5241	52.41%
PPAR gamma	+	0.6579	65.79%
Honey bee toxicity	-	0.8527	85.27%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9234	92.34%

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	96.87%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.60%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.24%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.83%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.56%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.38%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.31%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.63%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.21%	95.89%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.61%	98.46%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586392
• LOTUS: LTS0272710
• wikiData: Q77505495