Narcissiflorine

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	36b447c1-daf3-4aad-8ddf-9caba07c2a7b
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name	(2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
SMILES (Canonical)	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C
SMILES (Isomeric)	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O)O
InChI	InChI=1S/C41H64O13/c1-36(2)14-16-41(35(49)50)17-15-39(6)20(21(41)18-36)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)52-34-29(46)27(44)30(31(54-34)32(47)48)53-33-28(45)26(43)22(19-42)51-33/h8,21-31,33-34,42-46H,9-19H2,1-7H3,(H,47,48)(H,49,50)/t21-,22-,23-,24+,25-,26-,27+,28+,29+,30-,31-,33-,34+,38-,39+,40+,41-/m0/s1
InChI Key	DDHCJXBGKMDIFP-LLUWHUROSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

Top

Molecular Formula	C₄₁H₆₄O₁₃
Molecular Weight	764.90 g/mol
Exact Mass	764.43469209 g/mol
Topological Polar Surface Area (TPSA)	213.00 Å²
XlogP	4.60
Atomic LogP (AlogP)	3.61
H-Bond Acceptor	11
H-Bond Donor	7
Rotatable Bonds	7

Synonyms

Top

tarasaponin VI

59252-95-8

(2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

DTXSID50974681

HY-N6890

AKOS040739880

MS-31372

CS-0100498

F82432

28-Hydroxy-28-oxoolean-12-en-3-yl 4-O-pentofuranosylhexopyranosiduronic acid

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8675	86.75%
Caco-2	-	0.8851	88.51%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8985	89.85%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	-	0.3366	33.66%
OATP1B3 inhibitior	-	0.2392	23.92%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5718	57.18%
BSEP inhibitior	+	0.6157	61.57%
P-glycoprotein inhibitior	+	0.7548	75.48%
P-glycoprotein substrate	-	0.8729	87.29%
CYP3A4 substrate	+	0.7023	70.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8798	87.98%
CYP3A4 inhibition	-	0.8177	81.77%
CYP2C9 inhibition	-	0.7946	79.46%
CYP2C19 inhibition	-	0.9242	92.42%
CYP2D6 inhibition	-	0.9415	94.15%
CYP1A2 inhibition	-	0.8730	87.30%
CYP2C8 inhibition	+	0.6447	64.47%
CYP inhibitory promiscuity	-	0.8858	88.58%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4997	49.97%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9114	91.14%
Skin irritation	+	0.5127	51.27%
Skin corrosion	-	0.9355	93.55%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3620	36.20%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.9447	94.47%
skin sensitisation	-	0.9144	91.44%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7667	76.67%
Acute Oral Toxicity (c)	III	0.7207	72.07%
Estrogen receptor binding	+	0.7400	74.00%
Androgen receptor binding	+	0.7250	72.50%
Thyroid receptor binding	-	0.6520	65.20%
Glucocorticoid receptor binding	+	0.7012	70.12%
Aromatase binding	+	0.6771	67.71%
PPAR gamma	+	0.7400	74.00%
Honey bee toxicity	-	0.7290	72.90%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6355	63.55%
Fish aquatic toxicity	+	0.9835	98.35%

Targets

Top

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.63%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.85%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.30%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.05%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.93%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.56%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.19%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.04%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.57%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	83.24%	92.50%
CHEMBL221	P23219	Cyclooxygenase-1	81.66%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.64%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.35%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.11%	95.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.80%	95.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.47%	97.36%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.23%	97.33%
CHEMBL5028	O14672	ADAM10	80.09%	97.50%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Amelanchier ovalis

Anemone narcissiflora

Delphinium cashmerianum