Structure

Physi-Chem Properties

Molecular Weight:  116.12
Volume:  138.419
LogP:  2.473
LogD:  2.12
LogS:  -1.832
# Rotatable Bonds:  5
TPSA:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  1

MedChem Properties

QED Drug-Likeness Score:  0.544
Synthetic Accessibility Score:  1.565
Fsp3:  1.0
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.212
MDCK Permeability:  2.5559465939295478e-05
Pgp-inhibitor:  0.0
Pgp-substrate:  0.046
Human Intestinal Absorption (HIA):  0.004
20% Bioavailability (F20%):  0.251
30% Bioavailability (F30%):  0.942

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.989
Plasma Protein Binding (PPB):  68.29467010498047%
Volume Distribution (VD):  0.963
Pgp-substrate:  42.199100494384766%

ADMET: Metabolism

CYP1A2-inhibitor:  0.773
CYP1A2-substrate:  0.731
CYP2C19-inhibitor:  0.122
CYP2C19-substrate:  0.258
CYP2C9-inhibitor:  0.081
CYP2C9-substrate:  0.595
CYP2D6-inhibitor:  0.007
CYP2D6-substrate:  0.114
CYP3A4-inhibitor:  0.017
CYP3A4-substrate:  0.116

ADMET: Excretion

Clearance (CL):  8.775
Half-life (T1/2):  0.716

ADMET: Toxicity

hERG Blockers:  0.048
Human Hepatotoxicity (H-HT):  0.022
Drug-inuced Liver Injury (DILI):  0.037
AMES Toxicity:  0.008
Rat Oral Acute Toxicity:  0.099
Maximum Recommended Daily Dose:  0.013
Skin Sensitization:  0.752
Carcinogencity:  0.171
Eye Corrosion:  0.988
Eye Irritation:  0.988
Respiratory Toxicity:  0.119

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  Natural Product: NPC279895

Natural Product ID:  NPC279895
Common Name*:   1-Heptanol
IUPAC Name:   heptan-1-ol
Synonyms:   Enanthic alcohol; Heptyl alcohol
Standard InCHIKey:  BBMCTIGTTCKYKF-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
SMILES:  CCCCCCCO
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL273459
PubChem CID:   8129
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0003909] Fatty Acyls
        • [CHEMONTID:0001334] Fatty alcohols

*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.

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota Flowers Tantempango, Hidalgo, Mexico 2019-May DOI[10.1007/s11130-020-00822-2]
NPO27288 Citrus maxima Species Rutaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/S0031-9422(99)00119-3]
NPO15810 Zea mays Species Poaceae Eukaryota n.a. n.a. DOI[10.1021/jf00055a023]
NPO25443 Citrus reticulata Species Rutaceae Eukaryota n.a. fruit n.a. PMID[10606547]
NPO15810 Zea mays Species Poaceae Eukaryota n.a. seed n.a. PMID[11539687]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. n.a. PMID[12350137]
NPO17823 Lycium chinense Species Solanaceae Eukaryota fruits n.a. n.a. PMID[12467621]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota rhizome n.a. n.a. PMID[12617587]
NPO15810 Zea mays Species Poaceae Eukaryota n.a. n.a. n.a. PMID[12713418]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. root n.a. PMID[14727919]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. bark n.a. PMID[14727919]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. xylem n.a. PMID[14727919]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. leaf n.a. PMID[14727919]
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota n.a. leaf n.a. PMID[15388977]
NPO17823 Lycium chinense Species Solanaceae Eukaryota n.a. root n.a. PMID[16212233]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. PMID[16297615]
NPO26969 Sagittaria sagittifolia Species Alismataceae Eukaryota n.a. n.a. n.a. PMID[16499326]
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota n.a. stem n.a. PMID[17202689]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. whole plant n.a. PMID[18543151]
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota n.a. pericarp n.a. PMID[20628994]
NPO15810 Zea mays Species Poaceae Eukaryota n.a. n.a. n.a. PMID[21080643]
NPO15810 Zea mays Species Poaceae Eukaryota n.a. husk n.a. PMID[21574561]
NPO15810 Zea mays Species Poaceae Eukaryota n.a. leaf n.a. PMID[21574561]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota Rhizomes n.a. n.a. PMID[23153397]
NPO17823 Lycium chinense Species Solanaceae Eukaryota root bark n.a. n.a. PMID[23282106]
NPO15810 Zea mays Species Poaceae Eukaryota n.a. seed n.a. PMID[23292602]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. leaf n.a. PMID[23901173]
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota n.a. n.a. n.a. PMID[24175626]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. PMID[24358188]
NPO17823 Lycium chinense Species Solanaceae Eukaryota Root Bark n.a. n.a. PMID[26982999]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. n.a. PMID[28068085]
NPO15810 Zea mays Species Poaceae Eukaryota n.a. n.a. n.a. PMID[29762032]
NPO23429 Lycium barbarum Species Solanaceae Eukaryota n.a. n.a. n.a. PMID[31397570]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. PMID[8778246]
NPO15810 Zea mays Species Poaceae Eukaryota n.a. pollen n.a. PMID[8987503]
NPO17823 Lycium chinense Species Solanaceae Eukaryota fruits n.a. n.a. PMID[9090870]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. n.a. PMID[9584408]
NPO19649 Akebia quinata Species Lardizabalaceae Eukaryota n.a. n.a. n.a. Database[Article]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO25443 Citrus reticulata Species Rutaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO15810 Zea mays Species Poaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO15810 Zea mays Species Poaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO15810 Zea mays Species Poaceae Eukaryota Husk Essent. Oil n.a. n.a. Database[FooDB]
NPO15810 Zea mays Species Poaceae Eukaryota Silk Essent. Oil n.a. n.a. Database[FooDB]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO15810 Zea mays Species Poaceae Eukaryota Silk Stigma Style n.a. n.a. Database[FooDB]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO15810 Zea mays Species Poaceae Eukaryota Stem n.a. n.a. Database[FooDB]
NPO15810 Zea mays Species Poaceae Eukaryota Oil n.a. n.a. Database[FooDB]
NPO27288 Citrus maxima Species Rutaceae Eukaryota n.a. n.a. Database[FooDB]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota Pericarp n.a. n.a. Database[FooDB]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. Database[FooDB]
NPO15810 Zea mays Species Poaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO15810 Zea mays Species Poaceae Eukaryota Pollen Or Spore n.a. n.a. Database[FooDB]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. Database[FooDB]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota Rhizome n.a. n.a. Database[FooDB]
NPO15810 Zea mays Species Poaceae Eukaryota n.a. n.a. Database[FooDB]
NPO25443 Citrus reticulata Species Rutaceae Eukaryota n.a. n.a. Database[FooDB]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota Rhizome Essent. Oil n.a. n.a. Database[FooDB]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. n.a. Database[FooDB]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO25443 Citrus reticulata Species Rutaceae Eukaryota n.a. n.a. Database[FooDB]
NPO15810 Zea mays Species Poaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO15810 Zea mays Species Poaceae Eukaryota Cob n.a. n.a. Database[FooDB]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota Essential Oil n.a. n.a. Database[FooDB]
NPO15810 Zea mays Species Poaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota Essential Oil n.a. n.a. Database[FooDB]
NPO15810 Zea mays Species Poaceae Eukaryota Seed Essent. Oil n.a. n.a. Database[FooDB]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO25443 Citrus reticulata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11170 Akebia trifoliata Species Lardizabalaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO23429 Lycium barbarum Species Solanaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26969 Sagittaria sagittifolia Species Alismataceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17823 Lycium chinense Species Solanaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26967 Phallus impudicus Species Phallaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15810 Zea mays Species Poaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO19649 Akebia quinata Species Lardizabalaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11170 Akebia trifoliata Species Lardizabalaceae Eukaryota n.a. pericarp n.a. PMID[p25172756]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO25443 Citrus reticulata Species Rutaceae Eukaryota Fruits n.a. Database[Phenol-Explorer]
NPO25443 Citrus reticulata Species Rutaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO27288 Citrus maxima Species Rutaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO17823 Lycium chinense Species Solanaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23768 Camellia saluenensis Species Theaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO19649 Akebia quinata Species Lardizabalaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26967 Phallus impudicus Species Phallaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO27288 Citrus maxima Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23429 Lycium barbarum Species Solanaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11170 Akebia trifoliata Species Lardizabalaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26969 Sagittaria sagittifolia Species Alismataceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25443 Citrus reticulata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15810 Zea mays Species Poaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO19649 Akebia quinata Species Lardizabalaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO17823 Lycium chinense Species Solanaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO25443 Citrus reticulata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO15810 Zea mays Species Poaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26969 Sagittaria sagittifolia Species Alismataceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO9290 Zanthoxylum piperitum Species Rutaceae 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]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO23429 Lycium barbarum Species Solanaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO2997 Aloe africana Species Xanthorrhoeaceae 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]
NPO11170 Akebia trifoliata Species Lardizabalaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO15810 Zea mays Species Poaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO23429 Lycium barbarum Species Solanaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO25443 Citrus reticulata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO2837 Aloe spicata Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO27288 Citrus maxima Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO17823 Lycium chinense Species Solanaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO27288 Citrus maxima Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26967 Phallus impudicus Species Phallaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11170 Akebia trifoliata Species Lardizabalaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2997 Aloe africana Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19649 Akebia quinata Species Lardizabalaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26969 Sagittaria sagittifolia Species Alismataceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15810 Zea mays Species Poaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17823 Lycium chinense Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25443 Citrus reticulata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23429 Lycium barbarum Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23768 Camellia saluenensis Species Theaceae 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 NP ID Organism Material Preparation Organism Part NP Quantity (Standard) NP Quantity (Minimum) NP Quantity (Maximum) Quantity Unit Reference
NPO29276 NPC279895 Other (raw) Essential Oil 700 700 700 mg/100g Database [DUKE]
NPO25443 NPC279895 Raw Fruit 0.15 0.1 0.2 mg/100g Database [DUKE]
NPO15810 NPC279895 Raw Silk Essent. Oil 2500 2000 3000 mg/100g Database [DUKE]

☑ 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

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency n.a. 19758.8 nM PubChem BioAssay data set
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 800.0 ug.mL-1 PMID[459897]
NPT167 Organism Propionibacterium acnes Propionibacterium acnes MIC = 400.0 ug.mL-1 PMID[459897]
NPT35 Others n.a. LogP = 2.41 n.a. PMID[459898]
NPT35 Others n.a. LogP = 2.4 n.a. PMID[459898]
NPT35 Others n.a. LogP = 1.91 n.a. PMID[459898]
NPT35 Others n.a. LogP = 1.67 n.a. PMID[459898]
NPT35 Others n.a. LogP = 1.01 n.a. PMID[459898]
NPT27 Others Unspecified EC50 = 260615354999.89 nM PMID[459899]
NPT27 Others Unspecified LC50 = 687068440.01 nM PMID[459899]
NPT22420 ORGANISM Rana pipiens Rana pipiens Log MBC = 0.2 n.a. PMID[459899]
NPT35 Others n.a. Log PNalk = 1.01 n.a. PMID[459900]
NPT27 Others Unspecified log Ks = 2.85 n.a. PMID[459901]
NPT167 Organism Propionibacterium acnes Propionibacterium acnes MIC = 400.0 ug.mL-1 PMID[459902]
NPT167 Organism Propionibacterium acnes Propionibacterium acnes MBC = 800.0 ug ml-1 PMID[459902]
NPT593 Organism Bursaphelenchus xylophilus Bursaphelenchus xylophilus mortality = 29.8 % PMID[459903]
NPT561 Organism Tetrahymena pyriformis Tetrahymena pyriformis GI50 = 785235634.61 nM PMID[459904]
NPT562 Organism Colletotrichum gloeosporioides Colletotrichum gloeosporioides EC50 = 546.0 ug.mL-1 PMID[459905]
NPT562 Organism Colletotrichum gloeosporioides Colletotrichum gloeosporioides EC50 = 4677351.41 nM PMID[459905]
NPT562 Organism Colletotrichum gloeosporioides Colletotrichum gloeosporioides MEC = 182.0 mg/L PMID[459905]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MFC > 1600.0 ug ml-1 PMID[459906]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC = 800.0 ug.mL-1 PMID[459906]
NPT2 Others Unspecified Potency n.a. 21875.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 552 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 17376 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 77977.4 nM PubChem BioAssay data set

☑ 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.

  Chemically structural similarity: I. Similar Active Natural Products in NPASS

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 NPC279895 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
0.9286 High Similarity NPC147096
0.9286 High Similarity NPC225783
0.9286 High Similarity NPC163556
0.9286 High Similarity NPC24506
0.9286 High Similarity NPC185041
0.9286 High Similarity NPC236797
0.9286 High Similarity NPC112242
0.8966 High Similarity NPC126915
0.8929 High Similarity NPC110884
0.8846 High Similarity NPC275462
0.8667 High Similarity NPC319034
0.8667 High Similarity NPC1748
0.8667 High Similarity NPC66124
0.8667 High Similarity NPC139131
0.8667 High Similarity NPC291158
0.8667 High Similarity NPC193062
0.8667 High Similarity NPC72324
0.8667 High Similarity NPC272998
0.8667 High Similarity NPC185538
0.8667 High Similarity NPC181516
0.8667 High Similarity NPC205141
0.8571 High Similarity NPC159845
0.8333 Intermediate Similarity NPC122962
0.8333 Intermediate Similarity NPC267243
0.8148 Intermediate Similarity NPC213764
0.8125 Intermediate Similarity NPC97967
0.8077 Intermediate Similarity NPC52403
0.8065 Intermediate Similarity NPC152759
0.8065 Intermediate Similarity NPC12231
0.7879 Intermediate Similarity NPC474914
0.7879 Intermediate Similarity NPC474392
0.7857 Intermediate Similarity NPC560
0.7812 Intermediate Similarity NPC283682
0.7647 Intermediate Similarity NPC177022
0.7647 Intermediate Similarity NPC74352
0.75 Intermediate Similarity NPC232554
0.7333 Intermediate Similarity NPC325345
0.7308 Intermediate Similarity NPC294703
0.7222 Intermediate Similarity NPC221022
0.7143 Intermediate Similarity NPC245688
0.7143 Intermediate Similarity NPC199270
0.7 Intermediate Similarity NPC276332
0.7 Intermediate Similarity NPC39869
0.6944 Remote Similarity NPC197039
0.6857 Remote Similarity NPC61665
0.6786 Remote Similarity NPC39977
0.6774 Remote Similarity NPC223195
0.6757 Remote Similarity NPC471282
0.6667 Remote Similarity NPC252154
0.6667 Remote Similarity NPC272426
0.6579 Remote Similarity NPC469759
0.6579 Remote Similarity NPC152008
0.6579 Remote Similarity NPC160261
0.6552 Remote Similarity NPC256186
0.6552 Remote Similarity NPC23071
0.6538 Remote Similarity NPC311000
0.65 Remote Similarity NPC252978
0.65 Remote Similarity NPC76051
0.6471 Remote Similarity NPC147054
0.6429 Remote Similarity NPC299484
0.6429 Remote Similarity NPC219266
0.6429 Remote Similarity NPC110344
0.6429 Remote Similarity NPC88839
0.6341 Remote Similarity NPC469781
0.6341 Remote Similarity NPC215358
0.6341 Remote Similarity NPC62014
0.6333 Remote Similarity NPC88887
0.6286 Remote Similarity NPC474089
0.6286 Remote Similarity NPC139569
0.6286 Remote Similarity NPC474120
0.6286 Remote Similarity NPC286498
0.625 Remote Similarity NPC52362
0.625 Remote Similarity NPC249801
0.625 Remote Similarity NPC46248
0.6216 Remote Similarity NPC277333
0.619 Remote Similarity NPC76976
0.619 Remote Similarity NPC473914
0.619 Remote Similarity NPC30195
0.619 Remote Similarity NPC87439
0.619 Remote Similarity NPC12438
0.6129 Remote Similarity NPC474048
0.6111 Remote Similarity NPC317203
0.6111 Remote Similarity NPC301398
0.6111 Remote Similarity NPC223374
0.6111 Remote Similarity NPC196442
0.6111 Remote Similarity NPC66052
0.6111 Remote Similarity NPC325034
0.6111 Remote Similarity NPC86545
0.6111 Remote Similarity NPC293908
0.6111 Remote Similarity NPC86412
0.6111 Remote Similarity NPC192065
0.6098 Remote Similarity NPC144891
0.6053 Remote Similarity NPC469712
0.6053 Remote Similarity NPC469714
0.6053 Remote Similarity NPC473568
0.6047 Remote Similarity NPC319709
0.6047 Remote Similarity NPC84030
0.6047 Remote Similarity NPC289484
0.6047 Remote Similarity NPC328497
0.6047 Remote Similarity NPC198540
0.6047 Remote Similarity NPC147343
0.6047 Remote Similarity NPC223468
0.6047 Remote Similarity NPC176309
0.6047 Remote Similarity NPC8597
0.6047 Remote Similarity NPC287550
0.6047 Remote Similarity NPC324004
0.6 Remote Similarity NPC87529
0.6 Remote Similarity NPC94144
0.5952 Remote Similarity NPC240994
0.5946 Remote Similarity NPC155263
0.5946 Remote Similarity NPC80641
0.5946 Remote Similarity NPC328441
0.5909 Remote Similarity NPC131770
0.5909 Remote Similarity NPC121062
0.5909 Remote Similarity NPC29222
0.5909 Remote Similarity NPC200618
0.5909 Remote Similarity NPC96966
0.5909 Remote Similarity NPC106872
0.5897 Remote Similarity NPC28394
0.5897 Remote Similarity NPC261080
0.5897 Remote Similarity NPC279026
0.5897 Remote Similarity NPC301585
0.5897 Remote Similarity NPC301696
0.5897 Remote Similarity NPC31557
0.5897 Remote Similarity NPC154186
0.5897 Remote Similarity NPC201844
0.5897 Remote Similarity NPC14227
0.5897 Remote Similarity NPC113928
0.5806 Remote Similarity NPC140389
0.5806 Remote Similarity NPC190797
0.5789 Remote Similarity NPC128996
0.5778 Remote Similarity NPC304162
0.5758 Remote Similarity NPC159398
0.5758 Remote Similarity NPC238135
0.5714 Remote Similarity NPC182541
0.5714 Remote Similarity NPC149070
0.5714 Remote Similarity NPC40965
0.5714 Remote Similarity NPC163707
0.5714 Remote Similarity NPC236761
0.5714 Remote Similarity NPC127074
0.5714 Remote Similarity NPC95174
0.5714 Remote Similarity NPC197207
0.5714 Remote Similarity NPC187058
0.5652 Remote Similarity NPC90904
0.5641 Remote Similarity NPC40434
0.5641 Remote Similarity NPC34873
0.5625 Remote Similarity NPC128335
0.561 Remote Similarity NPC241279
0.561 Remote Similarity NPC196924
0.561 Remote Similarity NPC171736
0.561 Remote Similarity NPC307783
0.561 Remote Similarity NPC149184
0.561 Remote Similarity NPC216630
0.561 Remote Similarity NPC209970
0.561 Remote Similarity NPC474361

  Chemically structural similarity: II. Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC279895 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
0.8667 High Similarity NPD5383 Approved
0.8667 High Similarity NPD2272 Approved
0.7333 Intermediate Similarity NPD8988 Clinical (unspecified phase)
0.6667 Remote Similarity NPD907 Approved
0.6667 Remote Similarity NPD1461 Approved
0.6667 Remote Similarity NPD908 Approved
0.6579 Remote Similarity NPD7536 Approved
0.6538 Remote Similarity NPD8223 Approved
0.6111 Remote Similarity NPD9053 Approved
0.6111 Remote Similarity NPD9051 Approved
0.6111 Remote Similarity NPD9052 Approved
0.6047 Remote Similarity NPD384 Approved
0.6047 Remote Similarity NPD385 Approved
0.6047 Remote Similarity NPD3211 Approved
0.5897 Remote Similarity NPD9448 Phase 2
0.5897 Remote Similarity NPD633 Phase 3
0.5814 Remote Similarity NPD1152 Phase 2
0.5714 Remote Similarity NPD8224 Approved
0.5714 Remote Similarity NPD8814 Phase 3
0.5652 Remote Similarity NPD3214 Discontinued
0.561 Remote Similarity NPD2270 Approved

  Bioactivity similarity: Similar Natural Products in NPASS

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