Natural Product: NPC44935

Natural Product IDNPC44935
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 CZVXBFUKBZRMKR-JTQLQIEISA-N
IUPAC Name n.a.
Synonyms
Synthetic Gene Cluster n.a.
ChEMBL Identifier n.a.
PubChem CID 5464156
Chemical Classification
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000259] Prenol lipids
        • [CHEMONTID:0001549] Monoterpenoids
          • [CHEMONTID:0001127] Acyclic monoterpenoids

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 CZVXBFUKBZRMKR-JTQLQIEISA-N
Standard InCHI InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3/t10-/m0/s1
SMILES CC(=CC[C@@H](CO)C(=C)C)C

  Calculated Properties

Physi-Chem Properties

Molecular Weight:   154.14 Volume:   185.034
?
Van der Waals volume.
Dense:   0.833 LogP:   2.313
?
The logarithm of the n-octanol/water distribution coefficients.
logD7.4:   2.213
?
The logarithm of the n-octanol/water distribution coefficient at pH=7.4.
 LogS:   -1.697
?
The logarithm of aqueous solubility value.
Rotatable Bonds:   4.0 Rigid Bonds:   2.0
TPSA:   20.23
?
Topological Polar Surface Area.
 H-Bond Acceptor:   1.0
H-Bond Donor:   1.0 Rings:   0.0
Heavy Atoms:   1.0

MedChem Properties

QED Drug-Likeness Score:   0.617 GASA:   0.0
?
GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:   3.461 Fsp3:   0.6
MCE-18:   3.0
?
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:   0.156 Fluc inhibitor:   0.0
?
The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:   0.003
?
The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1
 Green fluorescence:   0.0
?
The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:   0.999 Promiscuous compounds:   0.29

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:   -4.72 MDCK Permeability:   -4.566
Pgp-inhibitor:   0.573 Pgp-substrate:   0.134
PAMPA:   0.197
?
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):   0.004
20% Bioavailability (F20%):   0.047 30% Bioavailability (F30%):   0.044
50% Bioavailability (F50%):   0.329

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):   0.693 MRP1:   0.769
Plasma Protein Binding (PPB):   66.055% Volume Distribution (VD):   0.243
Fu: 33.928%
?
The fraction unbound in plasms.
 OATP1B1 inhibitor:   0.657
OATP1B3 inhibitor:   0.519 BCRP inhibitor:   0.3
BSEP inhibitor:   0.388

ADMET: Metabolism

CYP1A2-inhibitor:   0.013 CYP1A2-substrate:   0.001
CYP2C19-inhibitor:   0.975 CYP2C19-substrate:   0.001
CYP2C9-inhibitor:   0.638 CYP2C9-substrate:   0.0
CYP2D6-inhibitor:   0.971 CYP2D6-substrate:   0.001
CYP3A4-inhibitor:   0.0 CYP3A4-substrate:   0.001
CYP2B6-substrate:   0.0 CYP2C8-inhibitor:   0.067
HLM stability:   0.228
?
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):  10.788 Half-life (T1/2):  1.498

ADMET: Toxicity

hERG Blockers:  0.029 hERG Blockers (10um):  0.172
Human Hepatotoxicity (H-HT):  0.55 Drug-induced Liver Injury (DILI):  0.205
AMES Toxicity:  0.448 Rat Oral Acute Toxicity:  0.164
Maximum Recommended Daily Dose:  0.105 Skin Sensitization:  0.988
Carcinogencity:  0.482 Eye Corrosion:  0.759
Eye Irritation:  0.989 Respiratory Toxicity:  0.446
Drug-induced Neurotoxicity:  0.441 Ototoxicity:  0.435
Hematotoxicity:  0.358 Drug-induced Nephrotoxicity:  0.233
Genotoxicity:  0.107 RPMI-8226 Immunitoxicity:  0.038
A549 Cytotoxicity:  0.114 Hek293 Cytotoxicity:  0.053
BCF:   1.69
?
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:   3.597
?
48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:   5.096
?
48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].
 LC50FM:   4.477
?
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
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.indcrop.2020.112278]
NPO11277 Baeckea frutescens Species Myrtaceae Eukaryota n.a. leaf n.a. DOI[10.1016/S0031-9422(98)00534-2]
NPO25443 Citrus reticulata Species Rutaceae Eukaryota n.a. fruit n.a. PMID[10606547]
NPO11277 Baeckea frutescens Species Myrtaceae Eukaryota n.a. n.a. n.a. PMID[12932146]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[21574561]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[23747095]
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[26521454]
NPO11277 Baeckea frutescens Species Myrtaceae Eukaryota aerial parts Nanning, Guangxi Province, China 2014-OCT PMID[28753309]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[29192771]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[30792999]
NPO4988 Lavandula stoechas Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[31464066]
NPO3527 Lavandula angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[31500359]
NPO58055 Lavandula abrialis Genus Lamiaceae Eukaryota n.a. n.a. n.a. PMID[31500359]
NPO4988 Lavandula stoechas Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[31500359]
NPO43997 Lavandula bipinnata Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[31500359]
NPO13602 Lavandula multifida Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[31500359]
NPO42123 Achillea gypsicola Genus Asteraceae Eukaryota n.a. n.a. n.a. PMID[31654549]
NPO3527 Lavandula angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[32664436]
NPO3527 Lavandula angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[33255893]
NPO542 Artemisia absinthium Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[33588649]
NPO58760 Lavandula x intermedia Emeric ex Loisel. Genus Lamiaceae Eukaryota n.a. n.a. n.a. PMID[34684738]
NPO44992 Lavandula × intermedia Genus Lamiaceae Eukaryota n.a. n.a. n.a. PMID[34770856]
NPO25443 Citrus reticulata Species Rutaceae Eukaryota n.a. n.a. n.a. PMID[34771092]
NPO3527 Lavandula angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[35408552]
NPO24416 Artemisia tournefortiana Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[35508595]
NPO3527 Lavandula angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[35630691]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[36080366]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[36270431]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[36359928]
NPO56501 Lavandula Angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[36432879]
NPO60509 Lavandula x intermedia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[36565292]
NPO4988 Lavandula stoechas Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[36577196]
NPO13602 Lavandula multifida Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[36676052]
NPO3527 Lavandula angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[36773055]
NPO54883 Lavandula latifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[36773055]
NPO4988 Lavandula stoechas Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[36773055]
NPO63000 Lavandula luisieri Genus Lamiaceae Eukaryota n.a. n.a. n.a. PMID[36773055]
NPO60509 Lavandula x intermedia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[36773055]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[36840093]
NPO4988 Lavandula stoechas Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[36984777]
NPO4988 Lavandula stoechas Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[36987101]
NPO23312 Matricaria aurea Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[37896017]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[37898811]
NPO58636 Genista tridentata Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[37997986]
NPO58815 Aegopodium alpestre Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[38013208]
NPO4988 Lavandula stoechas Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[38053906]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[38267697]
NPO3527 Lavandula angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[38337867]
NPO57598 Lavandula intermedia Genus Lamiaceae Eukaryota n.a. n.a. n.a. PMID[38370080]
NPO542 Artemisia absinthium Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[38538562]
NPO55098 Ambrosia acanthicarpa Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[38543021]
NPO26551 Artemisia ludoviciana Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[38543021]
NPO542 Artemisia absinthium Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[38606448]
NPO3527 Lavandula angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[38675563]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[38744893]
NPO25443 Citrus reticulata Species Rutaceae Eukaryota n.a. n.a. n.a. PMID[38786901]
NPO3527 Lavandula angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[38843799]
NPO3527 Lavandula angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[39059304]
NPO11277 Baeckea frutescens Species Myrtaceae Eukaryota n.a. n.a. n.a. PMID[39064968]
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]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[39592251]
NPO542 Artemisia absinthium Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[39598372]
NPO3527 Lavandula angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[39683763]
NPO25443 Citrus reticulata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26551 Artemisia ludoviciana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO10082 Citrus unshiu Species Rutaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO542 Artemisia absinthium Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO24416 Artemisia tournefortiana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO23256 Mentha arvensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO13857 Mentha canadensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO43997 Lavandula bipinnata Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO54883 Lavandula latifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO13602 Lavandula multifida Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO11277 Baeckea frutescens Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO23312 Matricaria aurea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO58636 Genista tridentata Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO4988 Lavandula stoechas Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO55098 Ambrosia acanthicarpa Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25443 Citrus reticulata Species Rutaceae Eukaryota n.a. n.a. Database[FooDB]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota Flower n.a. n.a. Database[FooDB]
NPO25443 Citrus reticulata Species Rutaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO23256 Mentha arvensis Species Lamiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO23256 Mentha arvensis Species Lamiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota Shoot Essent. Oil n.a. n.a. Database[FooDB]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota Sprout Seedling n.a. n.a. Database[FooDB]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota Stem n.a. n.a. Database[FooDB]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO25443 Citrus reticulata Species Rutaceae Eukaryota n.a. n.a. Database[FooDB]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25443 Citrus reticulata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO542 Artemisia absinthium Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO10082 Citrus unshiu Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26551 Artemisia ludoviciana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20414 Ocimum basilicum Species Lamiaceae 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]
NPO13857 Mentha canadensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25443 Citrus reticulata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO542 Artemisia absinthium Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO10082 Citrus unshiu Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3527 Lavandula angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26551 Artemisia ludoviciana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25443 Citrus reticulata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11277 Baeckea frutescens Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO10082 Citrus unshiu Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO542 Artemisia absinthium Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26551 Artemisia ludoviciana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO10082 Citrus unshiu Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO13857 Mentha canadensis Species Lamiaceae 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]
NPO23256 Mentha arvensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO25443 Citrus reticulata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11277 Baeckea frutescens Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24416 Artemisia tournefortiana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4988 Lavandula stoechas Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23256 Mentha arvensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13857 Mentha canadensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13602 Lavandula multifida Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3527 Lavandula angustifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO542 Artemisia absinthium Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23312 Matricaria aurea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10082 Citrus unshiu Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26551 Artemisia ludoviciana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18951 Ligusticum sinense Species Apiaceae 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
NPO11277 Baeckea frutescens Oil n.a. 1.36 n.a. n.a. % PMID[39064968]
NPO13602 Lavandula multifida Oil n.a. 0.17 n.a. n.a. % PMID[36676052]
NPO20414 Ocimum basilicum Oil n.a. 0.855 n.a. n.a. % PMID[37898811]
NPO23312 Matricaria aurea Oil Aerial parts 0.2 n.a. n.a. % PMID[37896017]
NPO23312 Matricaria aurea Oil Aerial parts 0.1 n.a. n.a. % PMID[37896017]
NPO24416 Artemisia tournefortiana Oil n.a. 1.09 n.a. n.a. % PMID[35508595]
NPO26551 Artemisia ludoviciana Oil Aerial parts 0.4 n.a. n.a. % PMID[38543021]
NPO26551 Artemisia ludoviciana Oil Aerial parts 0.3 n.a. n.a. % PMID[38543021]
NPO3527 Lavandula angustifolia Oil n.a. 0.05 n.a. n.a. % PMID[31500359]
NPO3527 Lavandula angustifolia Oil n.a. 1.07 ± 0.13 n.a. n.a. % PMID[39683763]
NPO3527 Lavandula angustifolia Oil n.a. 2.35 n.a. n.a. % PMID[35408552]
NPO3527 Lavandula angustifolia CO2 extract n.a. 1.13 ± 0.22 n.a. n.a. % PMID[39683763]
NPO3527 Lavandula angustifolia Oil Blossoms 1.59 n.a. n.a. % PMID[38843799]
NPO3527 Lavandula angustifolia Oil Blossoms 0.25 n.a. n.a. % PMID[38843799]
NPO3527 Lavandula angustifolia Oil Blossoms 1.72±0.71 n.a. n.a. % PMID[38843799]
NPO3527 Lavandula angustifolia Oil Blossoms 0.8 n.a. n.a. % PMID[38843799]
NPO3527 Lavandula angustifolia Oil Blossoms 0.14 n.a. n.a. % PMID[38843799]
NPO3527 Lavandula angustifolia Oil n.a. 0–7.01 n.a. n.a. % PMID[36773055]
NPO3527 Lavandula angustifolia Oil n.a. 2.62 n.a. n.a. % PMID[35408552]
NPO3527 Lavandula angustifolia Oil n.a. 1.30 n.a. n.a. % PMID[35408552]
NPO3527 Lavandula angustifolia Oil n.a. 2.05 n.a. n.a. % PMID[35408552]
NPO3527 Lavandula angustifolia Oil n.a. 3.14 n.a. n.a. % PMID[35408552]
NPO3527 Lavandula angustifolia Oil n.a. 0.55 n.a. n.a. % PMID[31500359]
NPO3527 Lavandula angustifolia Oil n.a. 0.05–0.86 n.a. n.a. % PMID[31500359]
NPO3527 Lavandula angustifolia Oil n.a. 0.48 n.a. n.a. % PMID[32664436]
NPO3527 Lavandula angustifolia Oil n.a. 0.8 ± 0.06 n.a. n.a. % PMID[35630691]
NPO3527 Lavandula angustifolia Oil n.a. 0.8 ± 0.13 n.a. n.a. % PMID[35630691]
NPO3527 Lavandula angustifolia Oil n.a. 0.6 ± 0.08 n.a. n.a. % PMID[35630691]
NPO3527 Lavandula angustifolia Oil n.a. 0.61 ± 0.03 n.a. n.a. % PMID[33255893]
NPO3527 Lavandula angustifolia Oil n.a. 2.44 n.a. n.a. % PMID[35408552]
NPO3527 Lavandula angustifolia Oil n.a. 2.34 n.a. n.a. % PMID[35408552]
NPO3527 Lavandula angustifolia Oil n.a. 0.91 ± 0.03 n.a. n.a. % PMID[33255893]
NPO3527 Lavandula angustifolia Oil n.a. 1.37 n.a. n.a. % PMID[35408552]
NPO3527 Lavandula angustifolia Oil n.a. 1.11 ± 0.05 n.a. n.a. % PMID[33255893]
NPO42123 Achillea gypsicola Oil n.a. 1.12 n.a. n.a. % PMID[31654549]
NPO43997 Lavandula bipinnata Oil n.a. 0.38 n.a. n.a. % PMID[31500359]
NPO44992 Lavandula × intermedia Oil n.a. 0.77 ± 0.01 n.a. n.a. % PMID[34770856]
NPO44992 Lavandula × intermedia Oil n.a. 0.57 ± 0.02 n.a. n.a. % PMID[34770856]
NPO4988 Lavandula stoechas Oil n.a. 0.2–3.7 n.a. n.a. % PMID[36984777]
NPO4988 Lavandula stoechas Oil n.a. 0 n.a. n.a. % PMID[36773055]
NPO4988 Lavandula stoechas Oil n.a. 0.40 n.a. n.a. % PMID[31500359]
NPO4988 Lavandula stoechas Oil n.a. 0.3–11.7 n.a. n.a. % PMID[36984777]
NPO4988 Lavandula stoechas Oil n.a. 19.946 n.a. n.a. % PMID[36577196]
NPO542 Artemisia absinthium Oil n.a. 0.9 n.a. n.a. % PMID[38538562]
NPO54883 Lavandula latifolia Oil n.a. 0.5–0.6 n.a. n.a. % PMID[36773055]
NPO55098 Ambrosia acanthicarpa Oil n.a. 0.3 n.a. n.a. % PMID[38543021]
NPO55098 Ambrosia acanthicarpa Oil n.a. 0.7 n.a. n.a. % PMID[38543021]
NPO55098 Ambrosia acanthicarpa Oil n.a. 0.2 n.a. n.a. % PMID[38543021]
NPO56501 Lavandula Angustifolia Oil n.a. 1.03 n.a. n.a. % PMID[36432879]
NPO56501 Lavandula Angustifolia Oil n.a. 1.4 n.a. n.a. % PMID[36432879]
NPO56501 Lavandula Angustifolia Oil n.a. 2.59 n.a. n.a. % PMID[36432879]
NPO56501 Lavandula Angustifolia Oil n.a. 2.57 n.a. n.a. % PMID[36432879]
NPO56501 Lavandula Angustifolia Oil n.a. 2.55 n.a. n.a. % PMID[36432879]
NPO56501 Lavandula Angustifolia Oil n.a. 2.43 n.a. n.a. % PMID[36432879]
NPO56501 Lavandula Angustifolia Oil n.a. 1.36 n.a. n.a. % PMID[36432879]
NPO57598 Lavandula intermedia Oil n.a. 18.35±1.41 n.a. n.a. μg/μL PMID[38370080]
NPO58055 Lavandula abrialis Oil n.a. 0.60 n.a. n.a. % PMID[31500359]
NPO58636 Genista tridentata Oil Flowers 0.3 n.a. n.a. % PMID[37997986]
NPO58760 Lavandula x intermedia Emeric ex Loisel. Oil n.a. 0.51 ± 0.05 n.a. n.a. % PMID[34684738]
NPO58760 Lavandula x intermedia Emeric ex Loisel. Oil n.a. 0.45 ± 0.02 n.a. n.a. % PMID[34684738]
NPO58760 Lavandula x intermedia Emeric ex Loisel. Oil n.a. 0.38 ± 0.01 n.a. n.a. % PMID[34684738]
NPO58760 Lavandula x intermedia Emeric ex Loisel. Oil n.a. 0.55 ± 0.08 n.a. n.a. % PMID[34684738]
NPO58760 Lavandula x intermedia Emeric ex Loisel. Oil n.a. 0.66 ± 0.09 n.a. n.a. % PMID[34684738]
NPO58760 Lavandula x intermedia Emeric ex Loisel. Oil n.a. 0.48 ± 0.03 n.a. n.a. % PMID[34684738]
NPO58815 Aegopodium alpestre Oil n.a. 0.11 n.a. n.a. % PMID[38013208]
NPO60509 Lavandula x intermedia Oil n.a. 0–4.95 n.a. n.a. % PMID[36773055]
NPO60509 Lavandula x intermedia Oil n.a. 0.3 n.a. n.a. % PMID[36565292]
NPO60509 Lavandula x intermedia Oil n.a. 0,41 n.a. n.a. % PMID[36565292]
NPO60509 Lavandula x intermedia Oil n.a. 0.1 n.a. n.a. % PMID[36565292]
NPO63000 Lavandula luisieri Oil n.a. 0.9–1.7 n.a. n.a. % PMID[36773055]

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

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
- Cavia porcellus LD50 > 5000.0 mg/kg 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 NPC44935 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
NPC

Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC44935 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