Natural Product: NPC226511

Natural Product IDNPC226511
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 (Z)-Hex-3-En-1-Yl Acetate
IUPAC Name [(Z)-hex-3-enyl] acetate
Synonyms
Synthetic Gene Cluster n.a.
ChEMBL Identifier CHEMBL2251454
PubChem CID 5363388
Chemical Classification
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000264] Organic acids and derivatives
      • [CHEMONTID:0000265] Carboxylic acids and derivatives
        • [CHEMONTID:0001093] Carboxylic acid derivatives
          • [CHEMONTID:0001238] Carboxylic acid esters

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 NPFVOOAXDOBMCE-PLNGDYQASA-N
Standard InCHI InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-
SMILES CC/C=CCCOC(=O)C

  Calculated Properties

Physi-Chem Properties

Molecular Weight:   142.1 Volume:   159.232
?
Van der Waals volume.
Dense:   0.892 LogP:   2.319
?
The logarithm of the n-octanol/water distribution coefficients.
logD7.4:   2.198
?
The logarithm of the n-octanol/water distribution coefficient at pH=7.4.
 LogS:   -1.853
?
The logarithm of aqueous solubility value.
Rotatable Bonds:   5.0 Rigid Bonds:   2.0
TPSA:   26.3
?
Topological Polar Surface Area.
 H-Bond Acceptor:   2.0
H-Bond Donor:   0.0 Rings:   0.0
Heavy Atoms:   2.0

MedChem Properties

QED Drug-Likeness Score:   0.34 GASA:   0.0
?
GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:   2.404 Fsp3:   0.625
MCE-18:   0.0
?
MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.
 Lipinski Rule-of-5:   Rejected
Pfizer Rule:   Rejected GSK Rule:   Rejected
Golden Triangle Rule:   Accepted BMS Rule:   0
Chelating Alert:   0 PAINS Alert:   0
Colloidal aggregators:   0.026 Fluc inhibitor:   0.0
?
The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:   0.004
?
The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1
 Green fluorescence:   0.005
?
The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:   1.0 Promiscuous compounds:   0.196

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:   -4.612 MDCK Permeability:   -4.648
Pgp-inhibitor:   0.977 Pgp-substrate:   0.011
PAMPA:   0.009
?
The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).
 Human Intestinal Absorption (HIA):   0.057
20% Bioavailability (F20%):   0.267 30% Bioavailability (F30%):   0.6
50% Bioavailability (F50%):   0.645

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):   0.378 MRP1:   0.791
Plasma Protein Binding (PPB):   77.736% Volume Distribution (VD):   -0.363
Fu: 20.773%
?
The fraction unbound in plasms.
 OATP1B1 inhibitor:   0.164
OATP1B3 inhibitor:   0.745 BCRP inhibitor:   0.522
BSEP inhibitor:   0.98

ADMET: Metabolism

CYP1A2-inhibitor:   0.089 CYP1A2-substrate:   0.206
CYP2C19-inhibitor:   0.151 CYP2C19-substrate:   0.013
CYP2C9-inhibitor:   0.071 CYP2C9-substrate:   0.365
CYP2D6-inhibitor:   0.004 CYP2D6-substrate:   0.362
CYP3A4-inhibitor:   0.149 CYP3A4-substrate:   0.371
CYP2B6-substrate:   0.187 CYP2C8-inhibitor:   0.996
HLM stability:   0.979
?
Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):  7.57 Half-life (T1/2):  0.526

ADMET: Toxicity

hERG Blockers:  0.129 hERG Blockers (10um):  0.515
Human Hepatotoxicity (H-HT):  0.121 Drug-induced Liver Injury (DILI):  0.023
AMES Toxicity:  0.465 Rat Oral Acute Toxicity:  0.131
Maximum Recommended Daily Dose:  0.008 Skin Sensitization:  0.998
Carcinogencity:  0.151 Eye Corrosion:  1.0
Eye Irritation:  1.0 Respiratory Toxicity:  0.671
Drug-induced Neurotoxicity:  0.374 Ototoxicity:  0.1
Hematotoxicity:  0.018 Drug-induced Nephrotoxicity:  0.345
Genotoxicity:  0.001 RPMI-8226 Immunitoxicity:  0.032
A549 Cytotoxicity:  0.055 Hek293 Cytotoxicity:  0.014
BCF:   0.589
?
Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].
 IGC50:   2.82
?
48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:   4.136
?
48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].
 LC50FM:   4.201
?
96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota Flowers n.a. n.a. DOI[10.1002/elan.200403102]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. DOI[10.1016/0045-6535(91)90110-Y]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.abb.2017.09.009]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota Flowers n.a. n.a. DOI[10.1016/j.foodchem.2012.02.124]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.jep.2005.01.054]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.jfca.2004.07.004]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.jfca.2005.08.001]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. retail stores, supermarkets and market stalls in Forssa and in the Helsinki area 2003–2005 DOI[10.1016/j.jfca.2006.05.007]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/S0885-5765(05)80069-4]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. 1996-Sep PMID[10352947]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota Flowers n.a. n.a. PMID[11077184]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. fruit n.a. PMID[12802735]
NPO12011 Crataegus pinnatifida Species Rosaceae Eukaryota n.a. fruit n.a. PMID[15739361]
NPO453 Teucrium marum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[15763383]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[15877880]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota Flowers n.a. n.a. PMID[17328234]
NPO25094 Artemisia princeps Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[17996677]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota Flower buds n.a. n.a. PMID[18321056]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. fruit n.a. PMID[18384095]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[18460139]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. Northeastern Regional Plant Introduction Station at Geneva 1966, 1967, and 1968 crop seasons PMID[18460139]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[21800857]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. root n.a. PMID[21800857]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. exocarp n.a. PMID[21800857]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota n.a. flower n.a. PMID[21804227]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota n.a. flower bud n.a. PMID[21942812]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota flower buds Henan province, China 2005-MAY PMID[21942812]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. leaf n.a. PMID[22014120]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. fruit n.a. PMID[22014120]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. leaf n.a. PMID[22014168]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota n.a. leaf n.a. PMID[23265495]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. n.a. n.a. PMID[23540838]
NPO12011 Crataegus pinnatifida Species Rosaceae Eukaryota n.a. seed n.a. PMID[23845552]
NPO12011 Crataegus pinnatifida Species Rosaceae Eukaryota seeds n.a. n.a. PMID[23999046]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota Flower buds n.a. n.a. PMID[24279769]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. n.a. n.a. PMID[24295708]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. leaf n.a. PMID[25102361]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. fruit n.a. PMID[25306330]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. n.a. n.a. PMID[25612070]
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota Seeds n.a. n.a. PMID[28134521]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[2831703]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[31181920]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[31418264]
NPO3527 Lavandula angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[31500359]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. n.a. n.a. PMID[31994661]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. n.a. n.a. PMID[32035880]
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota n.a. n.a. n.a. PMID[32415726]
NPO3527 Lavandula angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[32664436]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. n.a. n.a. PMID[32674448]
NPO9809 Scutellaria altissima Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[32772473]
NPO3527 Lavandula angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[33255893]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. n.a. n.a. PMID[34500567]
NPO3527 Lavandula angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[35408552]
NPO3527 Lavandula angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[35630691]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. n.a. n.a. PMID[35986990]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. n.a. n.a. PMID[36770639]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. n.a. n.a. PMID[36770740]
NPO3527 Lavandula angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[36773055]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. n.a. n.a. PMID[36985747]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. n.a. n.a. PMID[37087263]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. n.a. n.a. PMID[37533252]
NPO453 Teucrium marum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[37539184]
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota n.a. n.a. n.a. PMID[37667613]
NPO47860 Gonystylus bancanus Species Thymelaeaceae Eukaryota n.a. n.a. n.a. PMID[37709800]
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota n.a. n.a. n.a. PMID[37917799]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. n.a. n.a. PMID[37924762]
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota n.a. n.a. n.a. PMID[38005226]
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota n.a. n.a. n.a. PMID[38067590]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. n.a. n.a. PMID[38306771]
NPO3527 Lavandula angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[38337867]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. n.a. n.a. PMID[38474614]
NPO18681 Artemisia scoparia Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[38538562]
NPO18681 Artemisia scoparia Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[38542997]
NPO3527 Lavandula angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[38675563]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[38754641]
NPO47860 Gonystylus bancanus Species Thymelaeaceae Eukaryota n.a. n.a. n.a. PMID[38802441]
NPO3527 Lavandula angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[38843799]
NPO59831 Verbascum creticum Species Scrophulariaceae Eukaryota n.a. n.a. n.a. PMID[38988304]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. n.a. n.a. PMID[38998569]
NPO3527 Lavandula angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[39059304]
NPO42927 Bupleurum affine Genus Apiaceae Eukaryota n.a. n.a. n.a. PMID[39124193]
NPO3527 Lavandula angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[39129131]
NPO3527 Lavandula angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[39251682]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. n.a. n.a. PMID[39489989]
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota n.a. n.a. n.a. PMID[39588261]
NPO3527 Lavandula angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[39683763]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[6821187]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. stem n.a. Database[Article]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO10492 Artemisia montana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25094 Artemisia princeps Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26378 Bistorta manshuriensis Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO23213 Bistorta officinalis Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO18681 Artemisia scoparia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO12011 Crataegus pinnatifida Species Rosaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO7255 Pterocarpus indicus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO28777 Ardisiae japonicae n.a. n.a. n.a. n.a. n.a. n.a. Database[COCONUT]
NPO9809 Scutellaria altissima Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO453 Teucrium marum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota Bark n.a. n.a. Database[FooDB]
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO28608 Olea europaea Species Oleaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO28608 Olea europaea Species Oleaceae Eukaryota Oil n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota Stem Bark n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Tissue Culture n.a. n.a. Database[FooDB]
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Roots n.a. Database[FooDB]
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota n.a. n.a. Database[FooDB]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18681 Artemisia scoparia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12011 Crataegus pinnatifida Species Rosaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28777 Ardisiae japonicae n.a. n.a. n.a. n.a. n.a. n.a. Database[HerDing]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7255 Pterocarpus indicus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25094 Artemisia princeps Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO9809 Scutellaria altissima Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO453 Teucrium marum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12011 Crataegus pinnatifida Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18681 Artemisia scoparia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28777 Ardisiae japonicae n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO7255 Pterocarpus indicus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23213 Bistorta officinalis Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3527 Lavandula angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO9809 Scutellaria altissima Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO453 Teucrium marum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25094 Artemisia princeps Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO18681 Artemisia scoparia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO12011 Crataegus pinnatifida Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO25094 Artemisia princeps Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO10492 Artemisia montana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO26378 Bistorta manshuriensis Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO23213 Bistorta officinalis Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO12011 Crataegus pinnatifida Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO453 Teucrium marum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18681 Artemisia scoparia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25094 Artemisia princeps Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10492 Artemisia montana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9809 Scutellaria altissima Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7255 Pterocarpus indicus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3527 Lavandula angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26378 Bistorta manshuriensis Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12011 Crataegus pinnatifida 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
NPO28608 Olea europaea Oil n.a. 27.90 n.a. n.a. µg/100 g PMID[37087263]
NPO28608 Olea europaea Oil n.a. 91.48 n.a. n.a. µg/100 g PMID[37087263]
NPO28608 Olea europaea Oil n.a. 58.64 n.a. n.a. µg/100 g PMID[37087263]
NPO28608 Olea europaea Oil n.a. 78.56 n.a. n.a. µg/100 g PMID[37087263]
NPO28608 Olea europaea Oil n.a. 72.40 n.a. n.a. µg/100 g PMID[37087263]
NPO28608 Olea europaea Oil n.a. 21.83 n.a. n.a. µg/100 g PMID[37087263]
NPO28608 Olea europaea Oil n.a. 21.03 n.a. n.a. µg/100 g PMID[37087263]
NPO28608 Olea europaea Oil n.a. 37.89 n.a. n.a. µg/100 g PMID[37087263]
NPO28608 Olea europaea Oil n.a. 31.82 n.a. n.a. µg/100 g PMID[37087263]
NPO28608 Olea europaea Oil n.a. 24.70 n.a. n.a. µg/100 g PMID[37087263]
NPO28608 Olea europaea Oil n.a. 29.63 n.a. n.a. µg/100 g PMID[37087263]
NPO28608 Olea europaea Oil n.a. 23.17 n.a. n.a. µg/100 g PMID[37087263]
NPO28608 Olea europaea Oil n.a. <0.001 n.a. n.a. µg/100 g PMID[37087263]
NPO3527 Lavandula angustifolia Oil n.a. 12.54±0.66 n.a. n.a. mg/kg PMID[39059304]
NPO3527 Lavandula angustifolia Oil n.a. 65.6±2.14 n.a. n.a. mg/kg PMID[39059304]
NPO3527 Lavandula angustifolia Oil n.a. 16.37±1.5 n.a. n.a. mg/kg PMID[39059304]
NPO42927 Bupleurum affine Oil n.a. 0.6 n.a. n.a. % PMID[39124193]
NPO453 Teucrium marum Oil n.a. 0.06 ± 0.02 n.a. n.a. % PMID[37539184]
NPO453 Teucrium marum Oil n.a. 0.01 ± 0.01 n.a. n.a. % PMID[37539184]
NPO453 Teucrium marum Oil n.a. 0.05 ± 0.02 n.a. n.a. % PMID[37539184]
NPO453 Teucrium marum Oil n.a. 0.05 ± 0.01 n.a. n.a. % PMID[37539184]
NPO453 Teucrium marum Oil n.a. 0.10 ± 0.01 n.a. n.a. % PMID[37539184]
NPO47860 Gonystylus bancanus Dichloro methane extract n.a. 2.64 n.a. n.a. % PMID[37709800]
NPO47860 Gonystylus bancanus n-hexane extract n.a. 3.23 n.a. n.a. % PMID[37709800]
NPO47860 Gonystylus bancanus Ethyl acetate extract n.a. 1.07 n.a. n.a. % PMID[37709800]
NPO59831 Verbascum creticum Oil n.a. 1.3 n.a. n.a. % PMID[38988304]
NPO6701 Cinnamomum camphora Oil n.a. 0.02–0.1 n.a. n.a. % PMID[32674448]
NPO9138 Syzygium cumini Oil Leaves 1.0 n.a. n.a. % PMID[38005226]
NPO9809 Scutellaria altissima Oil n.a. 44.14 n.a. n.a. % PMID[32772473]

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

In vitro activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT849 Organism Plutella xylostella Plutella xylostella FC = 3.0 n.a. PMID[11312775]
NPT849 Organism Plutella xylostella Plutella xylostella FC = 6.0 n.a. PMID[11312775]
NPT849 Organism Plutella xylostella Plutella xylostella Activity = 20.0 % PMID[11312775]
NPT849 Organism Plutella xylostella Plutella xylostella Activity = 60.0 % PMID[11312775]
NPT849 Organism Plutella xylostella Plutella xylostella Activity = 65.0 % PMID[11312775]
NPT849 Organism Plutella xylostella Plutella xylostella Activity = 30.0 % PMID[11312775]
NPT849 Organism Plutella xylostella Plutella xylostella Activity = 25.0 % PMID[11312775]
NPT849 Organism Plutella xylostella Plutella xylostella Activity = 35.0 % PMID[11312775]
NPT849 Organism Plutella xylostella Plutella xylostella Activity = 95.0 % PMID[11312775]
NPT849 Organism Plutella xylostella Plutella xylostella Activity = 100.0 % PMID[11312775]
NPT849 Organism Plutella xylostella Plutella xylostella Activity = 55.0 % PMID[11312775]
NPT849 Organism Plutella xylostella Plutella xylostella Activity = 40.0 % PMID[11312775]
NPT2 Others Unspecified n.a. Potency n.a. 21689.9 nM PubChem BioAssay data set
NPT2241 Organism Glomerella acutata Glomerella acutata ID95 = 2063.11 uL/L PMID[17567029]
NPT2241 Organism Glomerella acutata Glomerella acutata ID50 = 503.11 uL/L PMID[17567029]

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
- Rattus norvegicus NOAEL = 1000.0 mg/kg-day ToxVal
- Rattus norvegicus LD50 > 2000.0 mg/kg ToxVal
- Rattus norvegicus LC50 > 5920.0 mg/m3 ToxVal
- Rattus norvegicus LD50 > 5000.0 mg/kg ToxVal
- Rattus norvegicus NOEL = 300.0 mg/kg-day ToxVal
- Rattus norvegicus NOAEL = 127.0 mg/kg-day ToxVal
- Oryctolagus cuniculus LD50 > 5000.0 mg/kg ToxVal
- Homo sapiens DNEL systemic = 11.75 mg/m3 ToxVal

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 NPC226511 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
0.75 Intermediate Similarity NPC123357
0.72 Intermediate Similarity NPC187922
0.6667 Remote Similarity NPC15789
0.6207 Remote Similarity NPC163345
0.5862 Remote Similarity NPC207815
0.5652 Remote Similarity NPC3693
0.5652 Remote Similarity NPC476549
0.52 Remote Similarity NPC248233

Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC226511 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
NPD

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