Natural Product: NPC192065

Natural Product IDNPC192065
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 Alexitol Sodium
IUPAC Name hexane-1,2,3,4,5,6-hexol
Synonyms Actal; Alexitol Sodium
Synthetic Gene Cluster n.a.
ChEMBL Identifier CHEMBL16105
PubChem CID 453
Chemical Classification
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0004603] Organic oxygen compounds
      • [CHEMONTID:0000323] Organooxygen compounds
        • [CHEMONTID:0000011] Carbohydrates and carbohydrate conjugates
          • [CHEMONTID:0002210] Sugar alcohols

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

  Chemical Representations

Standard InCHIKey FBPFZTCFMRRESA-UHFFFAOYSA-N
Standard InCHI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2
SMILES C(C(C(C(C(CO)O)O)O)O)O

  Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO21349 Punica granatum Species Lythraceae Eukaryota n.a. fruit n.a. DOI[10.1007/s00217-007-0799-1]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. DOI[10.1007/s11240-015-0798-z]
NPO6108 Cocos nucifera Species Arecaceae Eukaryota n.a. Mysore, India n.a. DOI[10.1007/s11746-009-1435-y]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.fitote.2006.01.011]
NPO21349 Punica granatum Species Lythraceae Eukaryota n.a. flower n.a. DOI[10.1016/j.foodchem.2011.01.077]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.jarmap.2018.11.004]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.plaphy.2005.07.013]
NPO25618 Eriobotrya japonica Species Rosaceae Eukaryota n.a. leaf n.a. DOI[10.1021/np50070a005]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. DOI[10.1078/0176-1617-00195]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. DOI[10.1155/2014/609649]
NPO30270 Cordyceps sinensis Species Cordycipitaceae Eukaryota n.a. mycelium n.a. PMID[10423860]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. PMID[10757735]
NPO18340 Ligustrum lucidum Species Oleaceae Eukaryota n.a. fruit n.a. PMID[11411539]
NPO21349 Punica granatum Species Lythraceae Eukaryota n.a. n.a. n.a. PMID[11520216]
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota n.a. leaf n.a. PMID[12575075]
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota n.a. stem n.a. PMID[12575075]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. PMID[14735439]
NPO30241 Picrorhiza scrophulariiflora Species Plantaginaceae Eukaryota n.a. root n.a. PMID[15133218]
NPO6108 Cocos nucifera Species Arecaceae Eukaryota n.a. n.a. n.a. PMID[15453426]
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota n.a. whole plant n.a. PMID[15577255]
NPO21349 Punica granatum Species Lythraceae Eukaryota Seeds n.a. n.a. PMID[15620261]
NPO30241 Picrorhiza scrophulariiflora Species Plantaginaceae Eukaryota n.a. root n.a. PMID[15706916]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. callus n.a. PMID[15715262]
NPO30270 Cordyceps sinensis Species Cordycipitaceae Eukaryota n.a. n.a. n.a. PMID[15863936]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. PMID[18220354]
NPO13029 Sorbus aucuparia Species Rosaceae Eukaryota n.a. n.a. n.a. PMID[18635332]
NPO25618 Eriobotrya japonica Species Rosaceae Eukaryota leaves Botanical Garden of Innsbruck, Austria n.a. PMID[20100662]
NPO28400 Selaginella pulvinata Species Selaginellaceae Eukaryota n.a. n.a. n.a. PMID[20335035]
NPO29118 Euonymus alatus Species Celastraceae Eukaryota leaves and twigs n.a. n.a. PMID[21435874]
NPO25618 Eriobotrya japonica Species Rosaceae Eukaryota n.a. leaf n.a. PMID[21443171]
NPO30270 Cordyceps sinensis Species Cordycipitaceae Eukaryota n.a. mycelium n.a. PMID[21848266]
NPO30270 Cordyceps sinensis Species Cordycipitaceae Eukaryota n.a. n.a. n.a. PMID[21848266]
NPO25618 Eriobotrya japonica Species Rosaceae Eukaryota n.a. leaf n.a. PMID[21923134]
NPO8101 Rehmannia glutinosa Species Orobanchaceae Eukaryota Roots n.a. n.a. PMID[22916954]
NPO30241 Picrorhiza scrophulariiflora Species Plantaginaceae Eukaryota n.a. n.a. n.a. PMID[24035096]
NPO14158 Selaginella tamariscina Species Selaginellaceae Eukaryota n.a. n.a. n.a. PMID[25559759]
NPO16850 Eucommia ulmoides Species Eucommiaceae Eukaryota n.a. n.a. n.a. PMID[26767291]
NPO16850 Eucommia ulmoides Species Eucommiaceae Eukaryota n.a. bark n.a. PMID[26767291]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. PMID[28445039]
NPO28400 Selaginella pulvinata Species Selaginellaceae Eukaryota n.a. n.a. n.a. PMID[29144743]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota Roots n.a. n.a. PMID[30024167]
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[30188125]
NPO14158 Selaginella tamariscina Species Selaginellaceae Eukaryota n.a. n.a. n.a. PMID[31244143]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. PMID[32560389]
NPO28907 Sonchus arvensis Species Asteraceae Eukaryota n.a The rural area of Viçosa, State of Minas Gerais (MG), Brazil Adult stage PMID[35282307]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. PMID[36336219]
NPO21349 Punica granatum Species Lythraceae Eukaryota n.a. n.a. n.a. PMID[36560643]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. PMID[38217369]
NPO21349 Punica granatum Species Lythraceae Eukaryota n.a. n.a. n.a. PMID[39138188]
NPO21349 Punica granatum Species Lythraceae Eukaryota n.a. n.a. n.a. PMID[39527985]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO21349 Punica granatum Species Lythraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO28907 Sonchus arvensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO6108 Cocos nucifera Species Arecaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO8101 Rehmannia glutinosa Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO16850 Eucommia ulmoides Species Eucommiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO18340 Ligustrum lucidum Species Oleaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO13914 Fraxinus ornus Species Oleaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO11138 Veronicastrum sibiricum Species Plantaginaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO29118 Euonymus alatus Species Celastraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO31270 Laminaria japonica Species Laminariaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO13029 Sorbus aucuparia Species Rosaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO23170 Orobanche coerulescens Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO30241 Picrorhiza scrophulariiflora Species Plantaginaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO30270 Cordyceps sinensis Species Cordycipitaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO14158 Selaginella tamariscina Species Selaginellaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO29348 Clerodendron serratum n.a. n.a. n.a. n.a. n.a. n.a. Database[COCONUT]
NPO6108 Cocos nucifera Species Arecaceae Eukaryota n.a. n.a. Database[FooDB]
NPO21349 Punica granatum Species Lythraceae Eukaryota n.a. n.a. Database[FooDB]
NPO21349 Punica granatum Species Lythraceae Eukaryota Bark n.a. n.a. Database[FooDB]
NPO6108 Cocos nucifera Species Arecaceae Eukaryota Endosperm n.a. n.a. Database[FooDB]
NPO21349 Punica granatum Species Lythraceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO6108 Cocos nucifera Species Arecaceae Eukaryota Hull Husk n.a. n.a. Database[FooDB]
NPO6108 Cocos nucifera Species Arecaceae Eukaryota Juice n.a. n.a. Database[FooDB]
NPO21349 Punica granatum Species Lythraceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO21349 Punica granatum Species Lythraceae Eukaryota Pericarp n.a. n.a. Database[FooDB]
NPO6108 Cocos nucifera Species Arecaceae Eukaryota Resin, Exudate, Sap n.a. n.a. Database[FooDB]
NPO21349 Punica granatum Species Lythraceae Eukaryota Root Bark n.a. n.a. Database[FooDB]
NPO21349 Punica granatum Species Lythraceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO6108 Cocos nucifera Species Arecaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO21349 Punica granatum Species Lythraceae Eukaryota Stem Bark n.a. n.a. Database[FooDB]
NPO21349 Punica granatum Species Lythraceae Eukaryota Twig n.a. n.a. Database[FooDB]
NPO13029 Sorbus aucuparia Species Rosaceae Eukaryota n.a. n.a. Database[FooDB]
NPO21349 Punica granatum Species Lythraceae Eukaryota n.a. n.a. Database[FooDB]
NPO6108 Cocos nucifera Species Arecaceae Eukaryota n.a. n.a. Database[FooDB]
NPO8101 Rehmannia glutinosa Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO30270 Cordyceps sinensis Species Cordycipitaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25618 Eriobotrya japonica Species Rosaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16850 Eucommia ulmoides Species Eucommiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO30241 Picrorhiza scrophulariiflora Species Plantaginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29348 Clerodendron serratum n.a. n.a. n.a. n.a. n.a. n.a. Database[HerDing]
NPO6108 Cocos nucifera Species Arecaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO31270 Laminaria japonica Species Laminariaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO21349 Punica granatum Species Lythraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO23170 Orobanche coerulescens Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11138 Veronicastrum sibiricum Species Plantaginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18340 Ligustrum lucidum Species Oleaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13914 Fraxinus ornus Species Oleaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28907 Sonchus arvensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO3765 Phasianus colchicus Species Phasianidae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14158 Selaginella tamariscina Species Selaginellaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29118 Euonymus alatus Species Celastraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28400 Selaginella pulvinata Species Selaginellaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13029 Sorbus aucuparia Species Rosaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO30187 Euonymus bungeanus Species Celastraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO21349 Punica granatum Species Lythraceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO21349 Punica granatum Species Lythraceae Eukaryota Fruits n.a. Database[Phenol-Explorer]
NPO8101 Rehmannia glutinosa Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16850 Eucommia ulmoides Species Eucommiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28907 Sonchus arvensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25618 Eriobotrya japonica Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29118 Euonymus alatus Species Celastraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13914 Fraxinus ornus Species Oleaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18340 Ligustrum lucidum Species Oleaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6108 Cocos nucifera Species Arecaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11138 Veronicastrum sibiricum Species Plantaginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14158 Selaginella tamariscina Species Selaginellaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21349 Punica granatum Species Lythraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29348 Clerodendron serratum n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO23170 Orobanche coerulescens Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13029 Sorbus aucuparia Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3765 Phasianus colchicus Species Phasianidae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28400 Selaginella pulvinata Species Selaginellaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO23170 Orobanche coerulescens Species Orobanchaceae 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]
NPO13029 Sorbus aucuparia Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO30270 Cordyceps sinensis Species Cordycipitaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11138 Veronicastrum sibiricum Species Plantaginaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO18340 Ligustrum lucidum Species Oleaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO16850 Eucommia ulmoides Species Eucommiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29118 Euonymus alatus Species Celastraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO13914 Fraxinus ornus Species Oleaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO6108 Cocos nucifera Species Arecaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO28907 Sonchus arvensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO25618 Eriobotrya japonica Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO30187 Euonymus bungeanus Species Celastraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO14158 Selaginella tamariscina Species Selaginellaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO21349 Punica granatum Species Lythraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO30241 Picrorhiza scrophulariiflora Species Plantaginaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29348 Clerodendron serratum n.a. n.a. n.a. n.a. n.a. n.a. Database[TCM_Taiwan]
NPO31270 Laminaria japonica Species Laminariaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO3765 Phasianus colchicus Species Phasianidae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO4391 Hypericum perforatum Species Hypericaceae 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]
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO21349 Punica granatum Species Lythraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO16850 Eucommia ulmoides Species Eucommiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO23170 Orobanche coerulescens Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO25618 Eriobotrya japonica Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO18340 Ligustrum lucidum Species Oleaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO14158 Selaginella tamariscina Species Selaginellaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO28400 Selaginella pulvinata Species Selaginellaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO26857 Orobanche pycnostachya Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO29118 Euonymus alatus Species Celastraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO21349 Punica granatum Species Lythraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8101 Rehmannia glutinosa Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11138 Veronicastrum sibiricum Species Plantaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14158 Selaginella tamariscina Species Selaginellaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3765 Phasianus colchicus Species Phasianidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13914 Fraxinus ornus Species Oleaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29118 Euonymus alatus Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28907 Sonchus arvensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23170 Orobanche coerulescens Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16850 Eucommia ulmoides Species Eucommiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6108 Cocos nucifera Species Arecaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13029 Sorbus aucuparia Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28400 Selaginella pulvinata Species Selaginellaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18340 Ligustrum lucidum Species Oleaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25618 Eriobotrya japonica Species Rosaceae 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].



  NP Quantity Composition/Concentration

Organism ID Organism Name 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].



 Biological Activity

Molecular-level activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT483 Individual protein Prelamin-A/C Homo sapiens Potency = 1000.0 nM PubChem BioAssay data set
NPT483 Individual protein Prelamin-A/C Homo sapiens Potency = 15848.9 nM PubChem BioAssay data set
NPT49 Individual protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency n.a. 70794.6 nM PubChem BioAssay data set

In vitro activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified n.a. Potency n.a. 1122.0 nM PubChem BioAssay data set

In vivo activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference





 Experimental ADME

Experiment Model Experiment Tissue ADME Type ADME Relation ADME Value ADME Unit Reference





 Experimental Toxicity

Quantitative toxicity

Experiment Model Experiment Organism Toxicity Type Toxicity Relation Toxicity Value Toxicity Unit Reference
- Mus musculus LD50 = 1.099371979 mg/kg TOXRIC

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity Carcinogenicity Mutagenicity Cardiotoxicity Respiratory Toxicity Eye Irritation Endocrine Disruption
Hepatotoxicity Carcinogenicity Mutagenicity Cardiotoxicity Respiratory Toxicity Eye Irritation Endocrine Disruption

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 toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]


  Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

●  The left chart: Distribution of similarity level between NPC192065 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.5 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC293908
1.0 High Similarity NPC66052
1.0 High Similarity NPC86412
0.9091 High Similarity NPC31981
0.8182 Intermediate Similarity NPC197207
0.8182 Intermediate Similarity NPC187058
0.8182 Intermediate Similarity NPC182541
0.8182 Intermediate Similarity NPC127074
0.8182 Intermediate Similarity NPC149070
0.6364 Remote Similarity NPC301586
0.6364 Remote Similarity NPC317060
0.6364 Remote Similarity NPC33415
0.5882 Remote Similarity NPC606151
0.5455 Remote Similarity NPC157340
0.5455 Remote Similarity NPC114270
0.5294 Remote Similarity NPC270088
0.5294 Remote Similarity NPC200137

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC192065 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
1.0 High Similarity NPD9051 Approved
1.0 High Similarity NPD9052 Phase 4
1.0 High Similarity NPD9053 Phase 4
0.8182 Intermediate Similarity NPD8814 Phase 3
0.6364 Remote Similarity NPD8549 Clinical (unspecified phase)
0.5882 Remote Similarity NPD9001 Phase 2
0.5882 Remote Similarity NPD9002 Approved
0.5455 Remote Similarity NPD8225 Phase 3
0.5455 Remote Similarity NPD8226 Phase 4
0.5455 Remote Similarity NPD8231 Phase 4

Bioactivity similarity

  Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by 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.

A: chemistry similarity
B: biological targets similarity
C: networks similarity
D: cell-based bioactivity similarity
E: similarity based on clinical data