damulin A

Details

• Internal ID: d709831b-18ca-4ad9-b51e-67fd9fdd5ce0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(=CCC=C(C)C1CCC2(C1C(CC3C2(CCC4C3(CC(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)O)C)C
• SMILES (Isomeric): CC(=CC/C=C(\C)/[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)O)C)C
• InChI: InChI=1S/C42H70O13/c1-20(2)10-9-11-21(3)22-12-14-42(8)29(22)23(45)16-28-40(6)17-24(46)36(39(4,5)27(40)13-15-41(28,42)7)55-38-35(33(50)31(48)26(19-44)53-38)54-37-34(51)32(49)30(47)25(18-43)52-37/h10-11,22-38,43-51H,9,12-19H2,1-8H3/b21-11+/t22-,23-,24-,25-,26-,27+,28-,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,40+,41-,42-/m1/s1
• InChI Key: BMSPHMYCTYOUPF-SNVBIOCGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₀O₁₃
• Molecular Weight: 783.00 g/mol
• Exact Mass: 782.48164228 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 1.93
• H-Bond Acceptor: 13
• H-Bond Donor: 9
• Rotatable Bonds: 9

Synonyms

• 1202868-74-3
• CHEMBL1915128
• AKOS040761564
• HY-16941
• MS-31424
• CS-0012986
• E88780

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6877	68.77%
Caco-2	-	0.8823	88.23%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7251	72.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8515	85.15%
OATP1B3 inhibitior	+	0.8189	81.89%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8055	80.55%
P-glycoprotein inhibitior	+	0.7692	76.92%
P-glycoprotein substrate	-	0.7213	72.13%
CYP3A4 substrate	+	0.7157	71.57%
CYP2C9 substrate	-	0.8025	80.25%
CYP2D6 substrate	-	0.8264	82.64%
CYP3A4 inhibition	-	0.9502	95.02%
CYP2C9 inhibition	-	0.8671	86.71%
CYP2C19 inhibition	-	0.9036	90.36%
CYP2D6 inhibition	-	0.9380	93.80%
CYP1A2 inhibition	-	0.9057	90.57%
CYP2C8 inhibition	+	0.5890	58.90%
CYP inhibitory promiscuity	-	0.9413	94.13%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6474	64.74%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9124	91.24%
Skin irritation	-	0.5956	59.56%
Skin corrosion	-	0.9488	94.88%
Ames mutagenesis	-	0.8054	80.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8775	87.75%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.7209	72.09%
skin sensitisation	-	0.8991	89.91%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6251	62.51%
Acute Oral Toxicity (c)	I	0.5677	56.77%
Estrogen receptor binding	+	0.7853	78.53%
Androgen receptor binding	+	0.7547	75.47%
Thyroid receptor binding	-	0.5761	57.61%
Glucocorticoid receptor binding	+	0.6678	66.78%
Aromatase binding	+	0.6827	68.27%
PPAR gamma	+	0.7368	73.68%
Honey bee toxicity	-	0.5878	58.78%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9172	91.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.82%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.44%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.84%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.84%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.36%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.88%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.74%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.74%	95.89%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	90.81%	95.58%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.31%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.03%	86.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.03%	91.24%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.34%	95.83%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.28%	92.94%
CHEMBL2996	Q05655	Protein kinase C delta	82.38%	97.79%
CHEMBL226	P30542	Adenosine A1 receptor	81.89%	95.93%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.47%	92.62%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.23%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.82%	91.07%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.11%	96.21%

Plants that contains it

• Coleostephus myconis
• Dahlia pinnata
• Gynostemma pentaphyllum
• Synotis alata

Cross-Links

• PubChem: 57393857
• NPASS: NPC21003