Ardisiacrispin B

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	523caeba-a0d1-4203-80cf-253190b9923e
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
SMILES (Canonical)	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)C)CO)O)O)O)O)O
SMILES (Isomeric)	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@@]89[C@@H]1C[C@@](CC[C@]1(CO8)[C@@H](C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)O)(C)C=O)C)CO)O)O)O)O)O
InChI	InChI=1S/C53H86O22/c1-23-32(58)36(62)39(65)43(69-23)75-42-38(64)34(60)25(19-55)71-46(42)72-26-20-67-45(41(35(26)61)74-44-40(66)37(63)33(59)24(18-54)70-44)73-31-10-11-49(5)27(47(31,2)3)8-12-50(6)28(49)9-13-53-29-16-48(4,21-56)14-15-52(29,22-68-53)30(57)17-51(50,53)7/h21,23-46,54-55,57-66H,8-20,22H2,1-7H3/t23-,24+,25+,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,48-,49-,50+,51-,52+,53-/m0/s1
InChI Key	ZDIHSHLFPFGAGP-LLEYBADXSA-N
Popularity	10 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅₃H₈₆O₂₂
Molecular Weight	1075.20 g/mol
Exact Mass	1074.56107437 g/mol
Topological Polar Surface Area (TPSA)	343.00 Å²
XlogP	-0.60
Atomic LogP (AlogP)	-1.50
H-Bond Acceptor	22
H-Bond Donor	12
Rotatable Bonds	11

Synonyms

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112766-96-8

CHEMBL220982

HY-N8198

AKOS040760274

MS-31927

CS-0140295

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6397	63.97%
Caco-2	-	0.8817	88.17%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7227	72.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7965	79.65%
OATP1B3 inhibitior	+	0.9276	92.76%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.8810	88.10%
P-glycoprotein inhibitior	+	0.7450	74.50%
P-glycoprotein substrate	+	0.5475	54.75%
CYP3A4 substrate	+	0.7451	74.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8272	82.72%
CYP3A4 inhibition	-	0.9228	92.28%
CYP2C9 inhibition	-	0.8526	85.26%
CYP2C19 inhibition	-	0.8627	86.27%
CYP2D6 inhibition	-	0.9523	95.23%
CYP1A2 inhibition	-	0.9157	91.57%
CYP2C8 inhibition	+	0.7073	70.73%
CYP inhibitory promiscuity	-	0.9693	96.93%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6545	65.45%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9023	90.23%
Skin irritation	-	0.6766	67.66%
Skin corrosion	-	0.9455	94.55%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7731	77.31%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.9229	92.29%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7806	78.06%
Acute Oral Toxicity (c)	I	0.6300	63.00%
Estrogen receptor binding	+	0.7919	79.19%
Androgen receptor binding	+	0.7499	74.99%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6981	69.81%
Aromatase binding	+	0.6457	64.57%
PPAR gamma	+	0.7824	78.24%
Honey bee toxicity	-	0.5535	55.35%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5055	50.55%
Fish aquatic toxicity	+	0.8764	87.64%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	94.28%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.12%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	92.70%	95.93%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.16%	97.36%
CHEMBL2581	P07339	Cathepsin D	90.47%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.45%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.03%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.84%	96.61%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.43%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.99%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.85%	97.09%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	84.56%	97.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.00%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.88%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.59%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.56%	92.94%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.41%	96.21%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.66%	93.10%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.51%	97.53%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.47%	94.33%
CHEMBL221	P23219	Cyclooxygenase-1	82.16%	90.17%
CHEMBL233	P35372	Mu opioid receptor	82.11%	97.93%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.82%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.22%	91.03%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.17%	95.36%
CHEMBL5028	O14672	ADAM10	80.58%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.11%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.03%	99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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