[15-(4,5-Dihydroxy-6-methylhept-6-en-2-yl)-2,6,6,10-tetramethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate

Details

• Internal ID: c1063e26-bd92-4851-864b-c81e1b5f8a59
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [15-(4,5-dihydroxy-6-methylhept-6-en-2-yl)-2,6,6,10-tetramethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate
• InChI: InChI=1S/C38H62O10/c1-19(2)29(42)23(41)15-20(3)22-9-14-38-18-37(22,38)13-10-25-35(7)12-11-27(46-21(4)40)34(5,6)26(35)16-28(36(25,38)8)48-33-32(45)31(44)30(43)24(17-39)47-33/h20,22-33,39,41-45H,1,9-18H2,2-8H3
• InChI Key: JATVAKFDFYKBLA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₂O₁₀
• Molecular Weight: 678.90 g/mol
• Exact Mass: 678.43429817 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 3.48
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8632	86.32%
Caco-2	-	0.8650	86.50%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7352	73.52%
OATP2B1 inhibitior	-	0.7195	71.95%
OATP1B1 inhibitior	+	0.7823	78.23%
OATP1B3 inhibitior	+	0.8783	87.83%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7318	73.18%
BSEP inhibitior	-	0.7540	75.40%
P-glycoprotein inhibitior	+	0.7072	70.72%
P-glycoprotein substrate	-	0.5118	51.18%
CYP3A4 substrate	+	0.7312	73.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8766	87.66%
CYP3A4 inhibition	-	0.8068	80.68%
CYP2C9 inhibition	-	0.5489	54.89%
CYP2C19 inhibition	-	0.8066	80.66%
CYP2D6 inhibition	-	0.9302	93.02%
CYP1A2 inhibition	-	0.7777	77.77%
CYP2C8 inhibition	+	0.5732	57.32%
CYP inhibitory promiscuity	-	0.9023	90.23%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7381	73.81%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9148	91.48%
Skin irritation	-	0.5463	54.63%
Skin corrosion	-	0.9389	93.89%
Ames mutagenesis	-	0.6570	65.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6468	64.68%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.7403	74.03%
skin sensitisation	-	0.8685	86.85%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6658	66.58%
Acute Oral Toxicity (c)	III	0.4486	44.86%
Estrogen receptor binding	+	0.6692	66.92%
Androgen receptor binding	+	0.7469	74.69%
Thyroid receptor binding	-	0.5746	57.46%
Glucocorticoid receptor binding	+	0.5598	55.98%
Aromatase binding	+	0.6726	67.26%
PPAR gamma	+	0.6875	68.75%
Honey bee toxicity	-	0.6308	63.08%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9820	98.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.52%	96.09%
CHEMBL237	P41145	Kappa opioid receptor	97.15%	98.10%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.54%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.19%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.91%	97.09%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	93.64%	97.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	92.45%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.07%	96.47%
CHEMBL2581	P07339	Cathepsin D	91.97%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.86%	94.45%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	89.46%	95.36%
CHEMBL3837	P07711	Cathepsin L	89.27%	96.61%
CHEMBL220	P22303	Acetylcholinesterase	89.20%	94.45%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.88%	95.71%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.87%	89.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.30%	89.00%
CHEMBL268	P43235	Cathepsin K	87.02%	96.85%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.02%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.88%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.71%	94.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.80%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.43%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.33%	95.89%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	84.61%	92.78%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.93%	82.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.27%	91.07%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.59%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	82.19%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.60%	95.50%
CHEMBL2996	Q05655	Protein kinase C delta	81.46%	97.79%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.11%	97.14%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.06%	96.21%
CHEMBL299	P17252	Protein kinase C alpha	80.91%	98.03%
CHEMBL5028	O14672	ADAM10	80.89%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	80.78%	92.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.63%	96.38%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.41%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.28%	99.17%

Plants that contains it

• Epicharis cumingiana

Cross-Links

• PubChem: 3601210
• LOTUS: LTS0142815
• wikiData: Q105124063