Borrelidin C

Details

• Internal ID: f7a5a1b5-b712-4cd5-9679-7652f94709fc
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1R,2R,4S)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]-4-hydroxycyclopentane-1-carboxylic acid
• InChI: InChI=1S/C28H43NO7/c1-16-9-17(2)11-19(4)27(33)20(15-29)7-5-6-8-25(22-12-21(30)13-23(22)28(34)35)36-26(32)14-24(31)18(3)10-16/h5-7,16-19,21-25,27,30-31,33H,8-14H2,1-4H3,(H,34,35)/t16-,17+,18-,19-,21-,22+,23+,24-,25-,27+/m0/s1
• InChI Key: XPAMOXHOVDBZNA-BSRFWFHSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₃NO₇
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.30395271 g/mol
• Topological Polar Surface Area (TPSA): 148.00 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.61
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9629	96.29%
Caco-2	-	0.7577	75.77%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7155	71.55%
OATP2B1 inhibitior	-	0.7375	73.75%
OATP1B1 inhibitior	+	0.8584	85.84%
OATP1B3 inhibitior	+	0.9388	93.88%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8123	81.23%
P-glycoprotein inhibitior	-	0.4466	44.66%
P-glycoprotein substrate	-	0.5351	53.51%
CYP3A4 substrate	+	0.6518	65.18%
CYP2C9 substrate	-	0.8323	83.23%
CYP2D6 substrate	-	0.8818	88.18%
CYP3A4 inhibition	-	0.8603	86.03%
CYP2C9 inhibition	-	0.8315	83.15%
CYP2C19 inhibition	-	0.7971	79.71%
CYP2D6 inhibition	-	0.9458	94.58%
CYP1A2 inhibition	-	0.8064	80.64%
CYP2C8 inhibition	-	0.5582	55.82%
CYP inhibitory promiscuity	-	0.9420	94.20%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6010	60.10%
Eye corrosion	-	0.9796	97.96%
Eye irritation	-	0.9566	95.66%
Skin irritation	-	0.6677	66.77%
Skin corrosion	-	0.9424	94.24%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7719	77.19%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.5365	53.65%
skin sensitisation	-	0.8386	83.86%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5322	53.22%
Acute Oral Toxicity (c)	II	0.3861	38.61%
Estrogen receptor binding	+	0.6989	69.89%
Androgen receptor binding	+	0.7224	72.24%
Thyroid receptor binding	-	0.5592	55.92%
Glucocorticoid receptor binding	+	0.6212	62.12%
Aromatase binding	+	0.5452	54.52%
PPAR gamma	-	0.5311	53.11%
Honey bee toxicity	-	0.7373	73.73%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9708	97.08%

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	92.22%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.20%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.18%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.28%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.68%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.44%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.13%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.02%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.68%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.80%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.72%	91.19%
CHEMBL2581	P07339	Cathepsin D	83.90%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.70%	95.50%
CHEMBL1871	P10275	Androgen Receptor	82.47%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.01%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590481
• LOTUS: LTS0179295
• wikiData: Q105338097