Ginsenoside Rh7

Details

• Internal ID: 2252eb5a-87ee-4b89-bb3f-e65ef3c162d0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S)-6-methyl-2-[(3S,7S,8R,9R,10R,12R,13R,14R,17S)-3,7,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): CC(=CCCC(C)(C1CCC2(C1C(CC3C2(C(C=C4C3(CCC(C4(C)C)O)C)O)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C
• SMILES (Isomeric): CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2([C@H](C=C4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C
• InChI: InChI=1S/C36H60O9/c1-19(2)10-9-13-35(7,45-31-30(43)29(42)28(41)22(18-37)44-31)20-11-15-34(6)27(20)21(38)16-24-33(5)14-12-25(39)32(3,4)23(33)17-26(40)36(24,34)8/h10,17,20-22,24-31,37-43H,9,11-16,18H2,1-8H3/t20-,21+,22+,24+,25-,26-,27-,28+,29-,30+,31-,33-,34+,35-,36-/m0/s1
• InChI Key: ARPGURKWJGBPTN-SAEPZWPDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₀O₉
• Molecular Weight: 636.90 g/mol
• Exact Mass: 636.42373349 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.22
• H-Bond Acceptor: 9
• H-Bond Donor: 7
• Rotatable Bonds: 7

Synonyms

• GensenosideRh7
• 343780-68-7
• (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[(2S)-6-methyl-2-[(3S,7S,8R,9R,10R,12R,13R,14R,17S)-3,7,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
• CHEBI:191999
• DTXSID101148690
• HY-N4262
• AKOS040760424
• MS-30893
• CS-0032563
• (3beta,7beta,12beta)-3,7,12-Trihydroxydammara-5,24-dien-20-yl beta-D-glucopyranoside

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8583	85.83%
Caco-2	-	0.8414	84.14%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7685	76.85%
OATP2B1 inhibitior	-	0.8613	86.13%
OATP1B1 inhibitior	+	0.8086	80.86%
OATP1B3 inhibitior	+	0.7988	79.88%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6292	62.92%
BSEP inhibitior	-	0.4926	49.26%
P-glycoprotein inhibitior	+	0.7426	74.26%
P-glycoprotein substrate	-	0.6279	62.79%
CYP3A4 substrate	+	0.7015	70.15%
CYP2C9 substrate	-	0.8025	80.25%
CYP2D6 substrate	-	0.8264	82.64%
CYP3A4 inhibition	-	0.8787	87.87%
CYP2C9 inhibition	-	0.8185	81.85%
CYP2C19 inhibition	-	0.8940	89.40%
CYP2D6 inhibition	-	0.9311	93.11%
CYP1A2 inhibition	-	0.8364	83.64%
CYP2C8 inhibition	+	0.6432	64.32%
CYP inhibitory promiscuity	-	0.8900	89.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6898	68.98%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9225	92.25%
Skin irritation	-	0.5343	53.43%
Skin corrosion	-	0.9447	94.47%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8394	83.94%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5438	54.38%
skin sensitisation	-	0.9008	90.08%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5798	57.98%
Estrogen receptor binding	+	0.6565	65.65%
Androgen receptor binding	+	0.7515	75.15%
Thyroid receptor binding	-	0.4897	48.97%
Glucocorticoid receptor binding	+	0.6608	66.08%
Aromatase binding	+	0.7024	70.24%
PPAR gamma	+	0.6740	67.40%
Honey bee toxicity	-	0.6603	66.03%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5455	54.55%
Fish aquatic toxicity	+	0.9498	94.98%

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	98.90%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.81%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.21%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.88%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.13%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.25%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.88%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.86%	92.94%
CHEMBL2996	Q05655	Protein kinase C delta	89.02%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.78%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.35%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.33%	94.45%
CHEMBL1980	Q14524	Sodium channel protein type V alpha subunit	86.15%	92.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.52%	96.90%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.51%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.59%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	82.25%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.16%	95.56%
CHEMBL5028	O14672	ADAM10	81.69%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.72%	97.14%

Plants that contains it

• Panax ginseng

Cross-Links

• PubChem: 101096472
• LOTUS: LTS0019850
• wikiData: Q104917481