2-[13-[3,5-Dihydroxy-4-[[3,7,11-trihydroxy-12-[(7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enoyl)amino]-2,6,8,10,10,14-hexamethylpentadec-8-enoyl]amino]hexan-2-yl]-3,5,9-trihydroxy-29-methoxy-4,6,8,10,32-pentamethyl-15,18-dioxo-14,34-dioxa-17-azabicyclo[28.3.1]tetratriaconta-6,10,19,21,25,27-hexaen-16-yl]-2-hydroxyacetic acid

Details

• Internal ID: e38a963b-24cb-4927-a5a7-cefea00f700c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 2-[13-[3,5-dihydroxy-4-[[3,7,11-trihydroxy-12-[(7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enoyl)amino]-2,6,8,10,10,14-hexamethylpentadec-8-enoyl]amino]hexan-2-yl]-3,5,9-trihydroxy-29-methoxy-4,6,8,10,32-pentamethyl-15,18-dioxo-14,34-dioxa-17-azabicyclo[28.3.1]tetratriaconta-6,10,19,21,25,27-hexaen-16-yl]-2-hydroxyacetic acid
• InChI: InChI=1S/C79H131N3O20/c1-43(2)37-57(80-64(87)35-36-78(16,17)73(94)54(14)67(88)44(3)4)74(95)79(18,19)42-50(10)69(90)46(6)31-33-58(84)52(12)75(96)82-65(55(15)83)71(92)53(13)60-34-32-47(7)68(89)48(8)40-49(9)70(91)51(11)59(85)41-56-38-45(5)39-62(101-56)61(100-20)29-27-25-23-21-22-24-26-28-30-63(86)81-66(77(99)102-60)72(93)76(97)98/h23-30,32,35-36,40,42-46,48,51-62,65-72,74,83-85,88-93,95H,21-22,31,33-34,37-39,41H2,1-20H3,(H,80,87)(H,81,86)(H,82,96)(H,97,98)
• InChI Key: JXHTVGJTICCGEO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₉H₁₃₁N₃O₂₀
• Molecular Weight: 1442.90 g/mol
• Exact Mass: 1441.93259358 g/mol
• Topological Polar Surface Area (TPSA): 389.00 Ų
• XlogP: 9.50
• Atomic LogP (AlogP): 7.38
• H-Bond Acceptor: 19
• H-Bond Donor: 14
• Rotatable Bonds: 27

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5560	55.60%
Caco-2	-	0.8591	85.91%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6513	65.13%
OATP2B1 inhibitior	-	0.8639	86.39%
OATP1B1 inhibitior	+	0.7889	78.89%
OATP1B3 inhibitior	+	0.9204	92.04%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8572	85.72%
BSEP inhibitior	+	0.9866	98.66%
P-glycoprotein inhibitior	+	0.7425	74.25%
P-glycoprotein substrate	+	0.8602	86.02%
CYP3A4 substrate	+	0.7580	75.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8901	89.01%
CYP3A4 inhibition	-	0.9460	94.60%
CYP2C9 inhibition	-	0.8755	87.55%
CYP2C19 inhibition	-	0.8959	89.59%
CYP2D6 inhibition	-	0.9477	94.77%
CYP1A2 inhibition	-	0.9197	91.97%
CYP2C8 inhibition	+	0.8526	85.26%
CYP inhibitory promiscuity	-	0.9517	95.17%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5710	57.10%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.8963	89.63%
Skin irritation	-	0.7380	73.80%
Skin corrosion	-	0.9192	91.92%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7778	77.78%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8391	83.91%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.6323	63.23%
Acute Oral Toxicity (c)	III	0.5514	55.14%
Estrogen receptor binding	+	0.6848	68.48%
Androgen receptor binding	+	0.7594	75.94%
Thyroid receptor binding	+	0.7479	74.79%
Glucocorticoid receptor binding	+	0.8278	82.78%
Aromatase binding	+	0.6666	66.66%
PPAR gamma	+	0.8250	82.50%
Honey bee toxicity	-	0.5783	57.83%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.4711	47.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.37%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.61%	97.25%
CHEMBL3837	P07711	Cathepsin L	98.07%	96.61%
CHEMBL3401	O75469	Pregnane X receptor	97.30%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.68%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.32%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.12%	93.56%
CHEMBL4040	P28482	MAP kinase ERK2	95.67%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.61%	91.11%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	95.41%	92.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.32%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	93.38%	97.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.65%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.54%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.17%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	90.82%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.70%	96.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.54%	89.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.51%	96.90%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	90.36%	90.93%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.91%	100.00%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	89.65%	93.85%
CHEMBL4588	P22894	Matrix metalloproteinase 8	89.35%	94.66%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.01%	97.21%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.89%	90.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.74%	99.23%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.02%	89.50%
CHEMBL5028	O14672	ADAM10	85.59%	97.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.09%	89.34%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.68%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.51%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.96%	86.33%
CHEMBL4015	P41597	C-C chemokine receptor type 2	83.91%	98.57%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.62%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.47%	93.00%
CHEMBL2514	O95665	Neurotensin receptor 2	81.25%	100.00%
CHEMBL4208	P20618	Proteasome component C5	80.90%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.35%	95.89%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	80.25%	82.50%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.18%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 4866
• LOTUS: LTS0184087
• wikiData: Q105136579