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Notoginsenoside H

Table of Contents

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 48c3d9e2-a9f1-438e-85b2-c8d93ad53974
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3R,4S,5S,6R)-2-[(Z,2S)-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylhept-4-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C(C)(CC=CC(C)(C)O)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)O)C
SMILES (Isomeric) C[C@]12CC[C@@H](C([C@@H]1[C@H](C[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(C/C=C\C(C)(C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)(C)C)O
InChI InChI=1S/C47H80O19/c1-42(2,60)12-9-13-47(8,66-40-36(59)33(56)31(54)25(18-48)63-40)21-10-15-45(6)29(21)22(50)16-27-44(5)14-11-28(52)43(3,4)38(44)24(17-46(27,45)7)62-41-37(34(57)32(55)26(19-49)64-41)65-39-35(58)30(53)23(51)20-61-39/h9,12,21-41,48-60H,10-11,13-20H2,1-8H3/b12-9-/t21-,22+,23+,24-,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41+,44+,45+,46+,47-/m0/s1
InChI Key BIRZHRCAUBJIEK-PQLCFVLLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H80O19
Molecular Weight 949.10 g/mol
Exact Mass 948.52938032 g/mol
Topological Polar Surface Area (TPSA) 318.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -1.45
H-Bond Acceptor 19
H-Bond Donor 13
Rotatable Bonds 12

Synonyms

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CHEBI:172862

2D Structure

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2D Structure of Notoginsenoside H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5819 58.19%
Caco-2 - 0.8817 88.17%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6855 68.55%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8256 82.56%
OATP1B3 inhibitior + 0.8571 85.71%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.5658 56.58%
P-glycoprotein inhibitior + 0.7605 76.05%
P-glycoprotein substrate + 0.5146 51.46%
CYP3A4 substrate + 0.7425 74.25%
CYP2C9 substrate - 0.8007 80.07%
CYP2D6 substrate - 0.8411 84.11%
CYP3A4 inhibition - 0.9499 94.99%
CYP2C9 inhibition - 0.9049 90.49%
CYP2C19 inhibition - 0.9009 90.09%
CYP2D6 inhibition - 0.9549 95.49%
CYP1A2 inhibition - 0.9233 92.33%
CYP2C8 inhibition + 0.7154 71.54%
CYP inhibitory promiscuity - 0.9602 96.02%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6640 66.40%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9056 90.56%
Skin irritation - 0.6582 65.82%
Skin corrosion - 0.9524 95.24%
Ames mutagenesis - 0.6354 63.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7853 78.53%
Micronuclear - 0.8900 89.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.9219 92.19%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.8625 86.25%
Acute Oral Toxicity (c) I 0.6662 66.62%
Estrogen receptor binding + 0.7508 75.08%
Androgen receptor binding + 0.7427 74.27%
Thyroid receptor binding - 0.5290 52.90%
Glucocorticoid receptor binding + 0.6573 65.73%
Aromatase binding + 0.6470 64.70%
PPAR gamma + 0.7649 76.49%
Honey bee toxicity - 0.5758 57.58%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.8873 88.73%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.43% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.15% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 97.15% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.97% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.61% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.46% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.25% 92.94%
CHEMBL1977 P11473 Vitamin D receptor 89.03% 99.43%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 88.68% 90.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.74% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.66% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.44% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.05% 95.89%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 86.68% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.51% 96.77%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.73% 97.36%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.90% 95.58%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.44% 97.14%
CHEMBL4105786 P41182 B-cell lymphoma 6 protein 81.17% 92.86%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.09% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.67% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 80.53% 94.75%
CHEMBL2996 Q05655 Protein kinase C delta 80.27% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.22% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.12% 92.88%

Plants that contains it

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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.
Panax notoginseng
Panax pseudoginseng

Cross-Links

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PubChem 101704412
NPASS NPC263519
LOTUS LTS0146965
wikiData Q104936736