Molecular Weight:   | 576.44 |
Volume:   | 621.239 |
LogP:   | 5.97 |
LogD:   | 5.315 |
LogS:   | -4.432 |
# Rotatable Bonds:   | 9 |
TPSA:   | 99.38 |
# H-Bond Aceptor:   | 6 |
# H-Bond Donor:   | 4 |
# Rings:   | 5 |
# Heavy Atoms:   | 6 |
QED Drug-Likeness Score:   | 0.257 |
Synthetic Accessibility Score:   | 4.99 |
Fsp3:   | 0.943 |
Lipinski Rule-of-5:   | Rejected |
Pfizer Rule:   | Accepted |
GSK Rule:   | Rejected |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Rejected |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -4.785 |
MDCK Permeability:   | 2.0540886907838285e-05 |
Pgp-inhibitor:   | 0.248 |
Pgp-substrate:   | 0.004 |
Human Intestinal Absorption (HIA):   | 0.018 |
20% Bioavailability (F20%):   | 0.015 |
30% Bioavailability (F30%):   | 0.158 |
Blood-Brain-Barrier Penetration (BBB):   | 0.059 |
Plasma Protein Binding (PPB):   | 97.23641204833984% |
Volume Distribution (VD):   | 1.44 |
Pgp-substrate:   | 1.807233452796936% |
CYP1A2-inhibitor:   | 0.002 |
CYP1A2-substrate:   | 0.346 |
CYP2C19-inhibitor:   | 0.009 |
CYP2C19-substrate:   | 0.913 |
CYP2C9-inhibitor:   | 0.048 |
CYP2C9-substrate:   | 0.253 |
CYP2D6-inhibitor:   | 0.0 |
CYP2D6-substrate:   | 0.348 |
CYP3A4-inhibitor:   | 0.085 |
CYP3A4-substrate:   | 0.46 |
Clearance (CL):   | 5.939 |
Half-life (T1/2):   | 0.016 |
hERG Blockers:   | 0.04 |
Human Hepatotoxicity (H-HT):   | 0.177 |
Drug-inuced Liver Injury (DILI):   | 0.085 |
AMES Toxicity:   | 0.068 |
Rat Oral Acute Toxicity:   | 0.039 |
Maximum Recommended Daily Dose:   | 0.273 |
Skin Sensitization:   | 0.019 |
Carcinogencity:   | 0.038 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.005 |
Respiratory Toxicity:   | 0.72 |
Natural Product ID:   | NPC323787 |
Common Name*:   | NPJICTMALKLTFW-AAZFORHSSA-N |
IUPAC Name:   | n.a. |
Synonyms:   | |
Standard InCHIKey:   | NPJICTMALKLTFW-AAZFORHSSA-N |
Standard InCHI:   | InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21?,22?,24?,25?,26?,27?,28?,29-,30-,31-,32-,33-,34?,35?/m1/s1 |
SMILES:   | CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | n.a. |
PubChem CID:   |
16058090 |
Chemical Classification**:   |
|
*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.
Organism ID | Organism Name | Taxonomy Level | Family | SuperKingdom | Isolation Part | Collection Location | Collection Time | Reference |
---|---|---|---|---|---|---|---|---|
NPO17494 | Prunella vulgaris | Species | Lamiaceae | Eukaryota | n.a. | leaf | n.a. | DOI[10.1016/0031-9422(86)88033-5] |
NPO17494 | Prunella vulgaris | Species | Lamiaceae | Eukaryota | n.a. | stem | n.a. | DOI[10.1016/0031-9422(86)88033-5] |
NPO14948 | Brucea javanica | Species | Simaroubaceae | Eukaryota | n.a. | seed | n.a. | DOI[10.1016/0031-9422(96)00258-0] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | Seeds | Anhui province, China | DOI[10.1016/j.foodres.2020.109416] | |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | Seeds | Gansu province, China | DOI[10.1016/j.foodres.2020.109416] | |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | Seeds | Henan province, China | DOI[10.1016/j.foodres.2020.109416] | |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | Seeds | Shandong province, China | DOI[10.1016/j.foodres.2020.109416] | |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | Seeds | Shanxi province, China | DOI[10.1016/j.foodres.2020.109416] | |
NPO17494 | Prunella vulgaris | Species | Lamiaceae | Eukaryota | whole plant | n.a. | n.a. | DOI[10.1016/j.tetlet.2016.12.029] |
NPO14948 | Brucea javanica | Species | Simaroubaceae | Eukaryota | n.a. | fruit | n.a. | DOI[10.1016/S1383-5769(99)00023-9] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | root | n.a. | DOI[10.2174/092986712800229032] |
NPO14948 | Brucea javanica | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10086989] |
NPO1373 | Pulsatilla chinensis | Species | Ranunculaceae | Eukaryota | roots | n.a. | n.a. |
PMID[10514313] |
NPO1373 | Pulsatilla chinensis | Species | Ranunculaceae | Eukaryota | n.a. | root | n.a. |
PMID[10514313] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | root | n.a. |
PMID[11374966] |
NPO1373 | Pulsatilla chinensis | Species | Ranunculaceae | Eukaryota | roots | n.a. | n.a. |
PMID[11575962] |
NPO31494 | Acanthopanax senticosus | n.a. | n.a. | n.a. | n.a. | leaf | n.a. |
PMID[11816040] |
NPO18781 | Hyoscyamus niger | Species | Solanaceae | Eukaryota | seeds | n.a. | n.a. |
PMID[11858758] |
NPO26351 | Agastache rugosa | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11908994] |
NPO21891 | Panax notoginseng | Species | Araliaceae | Eukaryota | Flower buds | n.a. | n.a. |
PMID[12880307] |
NPO14814 | Aristolochia contorta | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1431939] |
NPO14948 | Brucea javanica | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1512598] |
NPO14948 | Brucea javanica | Species | Simaroubaceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[15165151] |
NPO22309 | Gastrodia elata | Species | Orchidaceae | Eukaryota | n.a. | tuber | n.a. |
PMID[15180301] |
NPO3578 | Andrographis paniculata | Species | Acanthaceae | Eukaryota | n.a. | root | n.a. |
PMID[15894448] |
NPO3578 | Andrographis paniculata | Species | Acanthaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[15894448] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16038550] |
NPO3578 | Andrographis paniculata | Species | Acanthaceae | Eukaryota | aerial parts | purchased in Juhuacun herbal market, Kunming, Yunnan Province, China | 2002-Oct |
PMID[16562826] |
NPO31494 | Acanthopanax senticosus | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. |
PMID[17125224] |
NPO22309 | Gastrodia elata | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17381154] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17583950] |
NPO21891 | Panax notoginseng | Species | Araliaceae | Eukaryota | Stems | n.a. | n.a. |
PMID[17663584] |
NPO14948 | Brucea javanica | Species | Simaroubaceae | Eukaryota | fruit | Indonesia | n.a. |
PMID[17896817] |
NPO21891 | Panax notoginseng | Species | Araliaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[18186611] |
NPO26351 | Agastache rugosa | Species | Lamiaceae | Eukaryota | n.a. | root | n.a. |
PMID[1823989] |
NPO3578 | Andrographis paniculata | Species | Acanthaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18357994] |
NPO30150 | Psoralea corylifolia | Species | Fabaceae | Eukaryota | seeds | n.a. | n.a. |
PMID[18359631] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[18409045] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18855446] |
NPO14948 | Brucea javanica | Species | Simaroubaceae | Eukaryota | n.a. | Vietnam | n.a. |
PMID[19026551] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19402674] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | root | n.a. |
PMID[19721258] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | root | n.a. |
PMID[19772486] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | flower buds | n.a. | n.a. |
PMID[19926279] |
NPO30031 | Siegesbeckia pubescens | Species | Asteraceae | Eukaryota | aerial parts | n.a. | n.a. |
PMID[19928884] |
NPO14948 | Brucea javanica | Species | Simaroubaceae | Eukaryota | seeds | n.a. | n.a. |
PMID[20050684] |
NPO29334 | Oplopanax elatus | Species | Araliaceae | Eukaryota | stems | n.a. | n.a. |
PMID[20387902] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20455578] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[20806783] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | n.a. | root | n.a. |
PMID[2092947] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | berry | n.a. | n.a. |
PMID[21216145] |
NPO3578 | Andrographis paniculata | Species | Acanthaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[21598983] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21775156] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | root | n.a. |
PMID[21782011] |
NPO3578 | Andrographis paniculata | Species | Acanthaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[22026410] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | root | n.a. |
PMID[22190295] |
NPO28914 | Caragana sinica | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22209460] |
NPO14948 | Brucea javanica | Species | Simaroubaceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[22506620] |
NPO30633 | Acanthopanax sessiliflorus | n.a. | n.a. | n.a. | Fruits | n.a. | n.a. |
PMID[22691179] |
NPO8101 | Rehmannia glutinosa | Species | Orobanchaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[22916954] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23286284] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | seed | n.a. |
PMID[23497864] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24108414] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[24290061] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24968750] |
NPO30031 | Siegesbeckia pubescens | Species | Asteraceae | Eukaryota | aerial part | n.a. | n.a. |
PMID[24997688] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25152999] |
NPO30303 | Pueraria lobata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25679337] |
NPO30150 | Psoralea corylifolia | Species | Fabaceae | Eukaryota | Fruits | n.a. | n.a. |
PMID[25710081] |
NPO22309 | Gastrodia elata | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25843525] |
NPO10680 | Cistanche deserticola | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25900014] |
NPO21891 | Panax notoginseng | Species | Araliaceae | Eukaryota | Steamed Roots | n.a. | n.a. |
PMID[26200131] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | stems-leaves | n.a. | n.a. |
PMID[26420067] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | root | n.a. |
PMID[26838074] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | root | n.a. |
PMID[27313650] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | root | n.a. |
PMID[27429639] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27569393] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | n.a. | stem | n.a. |
PMID[27914541] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | Flower Buds | n.a. | n.a. |
PMID[28345906] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29185738] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[29741372] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[30351923] |
NPO30150 | Psoralea corylifolia | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[3069958] |
NPO31494 | Acanthopanax senticosus | n.a. | n.a. | n.a. | Barks | Iksan, Chunbuk, Korea | n.a. |
PMID[3127544] |
NPO26351 | Agastache rugosa | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[31747281] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[32129622] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | Seeds | HeZe, ShanDong, China | early autumn (from August to the beginning of September |
PMID[32545196] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[32951423] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | Seeds | Xinjiang,China |
PMID[33063333] |
|
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | root | n.a. |
PMID[3655791] |
NPO14948 | Brucea javanica | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[6481366] |
NPO14948 | Brucea javanica | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[7561896] |
NPO3578 | Andrographis paniculata | Species | Acanthaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8377022] |
NPO26351 | Agastache rugosa | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8594148] |
NPO30150 | Psoralea corylifolia | Species | Fabaceae | Eukaryota | n.a. | seed | n.a. |
PMID[8759164] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | roots | n.a. | n.a. |
PMID[9834151] |
NPO19649 | Akebia quinata | Species | Lardizabalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[Article] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | Root | n.a. | n.a. | Database[FooDB] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29334 | Oplopanax elatus | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO3578 | Andrographis paniculata | Species | Acanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11329 | Echinops grijsii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO24775 | Rhodiola sacra | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO31494 | Acanthopanax senticosus | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18619 | Echinops ritro | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19649 | Akebia quinata | Species | Lardizabalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14948 | Brucea javanica | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO30633 | Acanthopanax sessiliflorus | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19048 | Pinellia ternata | Species | Araceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15730 | Citrus medica | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17494 | Prunella vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8516 | Dipsacus asperoides | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO30520 | Patrinia scabiosaefolia | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10680 | Cistanche deserticola | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14814 | Aristolochia contorta | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27725 | Artemisia vestita | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28914 | Caragana sinica | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22309 | Gastrodia elata | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO30303 | Pueraria lobata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28375 | Pygeum topengii | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12690 | Caltha palustris | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO23017 | Urtica dioica | Species | Urticaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8101 | Rehmannia glutinosa | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18781 | Hyoscyamus niger | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19769 | Boschniakia rossica | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11170 | Akebia trifoliata | Species | Lardizabalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO30150 | Psoralea corylifolia | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1373 | Pulsatilla chinensis | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[MetaboLights] |
NPO11170 | Akebia trifoliata | Species | Lardizabalaceae | Eukaryota | n.a. | pericarp | n.a. |
PMID[p25172756] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO15730 | Citrus medica | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8516 | Dipsacus asperoides | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28914 | Caragana sinica | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18781 | Hyoscyamus niger | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27725 | Artemisia vestita | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17494 | Prunella vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14948 | Brucea javanica | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3578 | Andrographis paniculata | Species | Acanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11170 | Akebia trifoliata | Species | Lardizabalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24775 | Rhodiola sacra | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8101 | Rehmannia glutinosa | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10680 | Cistanche deserticola | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12690 | Caltha palustris | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22309 | Gastrodia elata | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO23017 | Urtica dioica | Species | Urticaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19048 | Pinellia ternata | Species | Araceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19769 | Boschniakia rossica | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28375 | Pygeum topengii | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29334 | Oplopanax elatus | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19649 | Akebia quinata | Species | Lardizabalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1373 | Pulsatilla chinensis | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18619 | Echinops ritro | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14814 | Aristolochia contorta | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11329 | Echinops grijsii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17494 | Prunella vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO11170 | Akebia trifoliata | Species | Lardizabalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO18619 | Echinops ritro | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO11329 | Echinops grijsii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO8101 | Rehmannia glutinosa | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO30150 | Psoralea corylifolia | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO5986.3 | Ziziphus jujuba mill. var. inermis (bge.) rehd. | Varieties | Rhamnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO14105.3 | Panax pseudo-ginseng wall. var. notoginseng (burk.) hoo et tseng | Varieties | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO27725 | Artemisia vestita | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO31183 | Thalictrum foetidvm | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO19048 | Pinellia ternata | Species | Araceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO22309 | Gastrodia elata | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO18781 | Hyoscyamus niger | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO14948 | Brucea javanica | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO24775 | Rhodiola sacra | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO30550 | Saposhnikovia divaricate | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO31199 | Jnula britannica | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO30520 | Patrinia scabiosaefolia | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO3578 | Andrographis paniculata | Species | Acanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO30031 | Siegesbeckia pubescens | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO26351 | Agastache rugosa | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28914 | Caragana sinica | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO29334 | Oplopanax elatus | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO23017 | Urtica dioica | Species | Urticaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO19769 | Boschniakia rossica | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO30633 | Acanthopanax sessiliflorus | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO30303 | Pueraria lobata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO1373 | Pulsatilla chinensis | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO15730 | Citrus medica | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO21891 | Panax notoginseng | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO8516 | Dipsacus asperoides | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO14814 | Aristolochia contorta | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO10680 | Cistanche deserticola | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28375 | Pygeum topengii | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO12690 | Caltha palustris | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO31494 | Acanthopanax senticosus | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO19649 | Akebia quinata | Species | Lardizabalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO11170 | Akebia trifoliata | Species | Lardizabalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO21891 | Panax notoginseng | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO3578 | Andrographis paniculata | Species | Acanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28914 | Caragana sinica | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO17494 | Prunella vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO19048 | Pinellia ternata | Species | Araceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO14814 | Aristolochia contorta | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO8101 | Rehmannia glutinosa | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO10680 | Cistanche deserticola | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1373 | Pulsatilla chinensis | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO14948 | Brucea javanica | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO8516 | Dipsacus asperoides | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO26351 | Agastache rugosa | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO11329 | Echinops grijsii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO22309 | Gastrodia elata | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO18781 | Hyoscyamus niger | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO15730 | Citrus medica | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO19649 | Akebia quinata | Species | Lardizabalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO11329 | Echinops grijsii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10680 | Cistanche deserticola | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19649 | Akebia quinata | Species | Lardizabalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11170 | Akebia trifoliata | Species | Lardizabalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15730 | Citrus medica | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8516 | Dipsacus asperoides | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18619 | Echinops ritro | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14948 | Brucea javanica | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22309 | Gastrodia elata | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21891 | Panax notoginseng | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3578 | Andrographis paniculata | Species | Acanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27725 | Artemisia vestita | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17494 | Prunella vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26351 | Agastache rugosa | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28375 | Pygeum topengii | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12690 | Caltha palustris | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24775 | Rhodiola sacra | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19769 | Boschniakia rossica | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18781 | Hyoscyamus niger | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8101 | Rehmannia glutinosa | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1373 | Pulsatilla chinensis | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28914 | Caragana sinica | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19048 | Pinellia ternata | Species | Araceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29334 | Oplopanax elatus | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].
Organism ID | NP ID | Organism Material Preparation | Organism Part | NP Quantity (Standard) | NP Quantity (Minimum) | NP Quantity (Maximum) | Quantity Unit | Reference |
---|
☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].
Target ID | Target Type | Target Name | Target Organism | Activity Type | Activity Relation | Value | Unit | Reference |
---|
☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.
Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
●  The left chart: Distribution of similarity level between NPC323787 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).
Similarity Score | Similarity Level | Natural Product ID |
---|
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC323787 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
Similarity Score | Similarity Level | Drug ID | Developmental Stage |
---|
Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.