Structure

Physi-Chem Properties

Molecular Weight:  178.06
Volume:  186.148
LogP:  1.708
LogD:  1.48
LogS:  -1.919
# Rotatable Bonds:  3
TPSA:  46.53
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  3

MedChem Properties

QED Drug-Likeness Score:  0.565
Synthetic Accessibility Score:  2.197
Fsp3:  0.1
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  1
Golden Triangle Rule:  Rejected
Chelating Alert:  1
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.585
MDCK Permeability:  1.8061742593999952e-05
Pgp-inhibitor:  0.0
Pgp-substrate:  0.161
Human Intestinal Absorption (HIA):  0.011
20% Bioavailability (F20%):  0.006
30% Bioavailability (F30%):  0.028

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.879
Plasma Protein Binding (PPB):  89.3364486694336%
Volume Distribution (VD):  0.939
Pgp-substrate:  9.071568489074707%

ADMET: Metabolism

CYP1A2-inhibitor:  0.876
CYP1A2-substrate:  0.847
CYP2C19-inhibitor:  0.105
CYP2C19-substrate:  0.396
CYP2C9-inhibitor:  0.067
CYP2C9-substrate:  0.87
CYP2D6-inhibitor:  0.023
CYP2D6-substrate:  0.901
CYP3A4-inhibitor:  0.028
CYP3A4-substrate:  0.211

ADMET: Excretion

Clearance (CL):  10.075
Half-life (T1/2):  0.89

ADMET: Toxicity

hERG Blockers:  0.028
Human Hepatotoxicity (H-HT):  0.293
Drug-inuced Liver Injury (DILI):  0.216
AMES Toxicity:  0.691
Rat Oral Acute Toxicity:  0.942
Maximum Recommended Daily Dose:  0.453
Skin Sensitization:  0.949
Carcinogencity:  0.787
Eye Corrosion:  0.28
Eye Irritation:  0.981
Respiratory Toxicity:  0.953

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC39793

Natural Product ID:  NPC39793
Common Name*:   Coniferyl Aldehyde
IUPAC Name:   (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
Synonyms:   4-Hydroxy3-Methoxy Cinnamaldehyde; Coniferaldehyde; Coniferylaldehyde; Ferulic Aldehyde; Trans-Coniferylaldehyde
Standard InCHIKey:  DKZBBWMURDFHNE-NSCUHMNNSA-N
Standard InCHI:  InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
SMILES:  COc1cc(/C=C/C=O)ccc1O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL242529
PubChem CID:   5280536
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0002448] Benzenoids
      • [CHEMONTID:0000134] Phenols
        • [CHEMONTID:0000190] Methoxyphenols

*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
NPO6333 Annona glabra Species Annonaceae Eukaryota n.a. stem wood n.a. DOI[10.1021/np100247r]
NPO30782 Brazilian propolis n.a. n.a. n.a. n.a. n.a. n.a. DOI[10.1248/cpb.47.1521]
NPO6333 Annona glabra Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[10395501]
NPO6333 Annona glabra Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[10425140]
NPO2166 Ajania fruticulosa Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[10425142]
NPO30782 Brazilian propolis n.a. n.a. n.a. n.a. n.a. n.a. PMID[11000036]
NPO17694 Nicotiana tabacum Species Solanaceae Eukaryota n.a. n.a. n.a. PMID[11559179]
NPO29841 Taxus yunnanensis Species Taxaceae Eukaryota n.a. n.a. n.a. PMID[12217376]
NPO29841 Taxus yunnanensis Species Taxaceae Eukaryota wood n.a. n.a. PMID[12444707]
NPO21361 Anastatica hierochuntica Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[12643908]
NPO3987 Syzygium aromaticum Species Myrtaceae Eukaryota n.a. n.a. n.a. PMID[1402962]
NPO18932 Melia azedarach Species Meliaceae Eukaryota n.a. Brazilian n.a. PMID[15387656]
NPO6333 Annona glabra Species Annonaceae Eukaryota Fruits n.a. n.a. PMID[15568797]
NPO18932 Melia azedarach Species Meliaceae Eukaryota n.a. ripe fruit n.a. PMID[16205005]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota n.a. n.a. n.a. PMID[1659613]
NPO13278 Strychnos spinosa Species Loganiaceae Eukaryota Leaves n.a. n.a. PMID[17637068]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota stem bark n.a. n.a. PMID[17918910]
NPO17694 Nicotiana tabacum Species Solanaceae Eukaryota n.a. n.a. n.a. PMID[18001808]
NPO15233 Balanophora japonica Species Balanophoraceae Eukaryota n.a. n.a. n.a. PMID[18302336]
NPO22421 Microtropis japonica Species Celastraceae Eukaryota n.a. stem n.a. PMID[18471021]
NPO22421 Microtropis japonica Species Celastraceae Eukaryota stem n.a. n.a. PMID[18471021]
NPO12339 Daphne feddei Species Thymelaeaceae Eukaryota stem bark Kunming, Yunnan Province, China n.a. PMID[18986199]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota Stems; Barks n.a. n.a. PMID[19086868]
NPO22421 Microtropis japonica Species Celastraceae Eukaryota Stems n.a. n.a. PMID[19534471]
NPO31458 Cinnamomum cassia Species Lauraceae Eukaryota twigs n.a. n.a. PMID[19555125]
NPO4001 Berberis koreana Species Berberidaceae Eukaryota n.a. n.a. n.a. PMID[19813743]
NPO21361 Anastatica hierochuntica Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[20189399]
NPO6333 Annona glabra Species Annonaceae Eukaryota stem Taipei Botanical Garden, Taipei, Taiwan, China 2006-MAR PMID[20828184]
NPO17694 Nicotiana tabacum Species Solanaceae Eukaryota n.a. n.a. n.a. PMID[20954721]
NPO25518 Hedychium coronarium Species Zingiberaceae Eukaryota rhizomes n.a. n.a. PMID[21106458]
NPO29841 Taxus yunnanensis Species Taxaceae Eukaryota wood Yunnang Province, China 2000-OCT PMID[21138310]
NPO29841 Taxus yunnanensis Species Taxaceae Eukaryota n.a. xylem n.a. PMID[21138310]
NPO4001 Berberis koreana Species Berberidaceae Eukaryota trunk Jeju island, Korea 2005-Dec PMID[21420296]
NPO4001 Berberis koreana Species Berberidaceae Eukaryota n.a. n.a. n.a. PMID[21420296]
NPO5470 Cynoglossum amabile Species Boraginaceae Eukaryota n.a. n.a. n.a. PMID[22432912]
NPO31458 Cinnamomum cassia Species Lauraceae Eukaryota twigs n.a. n.a. PMID[22677314]
NPO17694 Nicotiana tabacum Species Solanaceae Eukaryota n.a. n.a. n.a. PMID[23479199]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota n.a. bark n.a. PMID[23823874]
NPO6333 Annona glabra Species Annonaceae Eukaryota fruits n.a. n.a. PMID[25499882]
NPO2330 Alchornea cordifolia Species Euphorbiaceae Eukaryota n.a. root n.a. PMID[26724423]
NPO2330 Alchornea cordifolia Species Euphorbiaceae Eukaryota n.a. stem n.a. PMID[26724423]
NPO3987 Syzygium aromaticum Species Myrtaceae Eukaryota Flower Buds n.a. n.a. PMID[26977531]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota n.a. n.a. n.a. PMID[28485933]
NPO40049 Brachanthemum gobicum Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[30896183]
NPO7252 Sonchus oleraceus Species Asteraceae Eukaryota n.a. Molise Region, Italy Autumn 2018 PMID[32803719]
NPO7252 Sonchus oleraceus Species Asteraceae Eukaryota n.a. Molise Region, Italy Spring 2019 PMID[32803719]
NPO7252 Sonchus oleraceus Species Asteraceae Eukaryota n.a. Molise Region, Italy PMID[32803719]
NPO18932 Melia azedarach Species Meliaceae Eukaryota Fruits n.a. n.a. PMID[33253570]
NPO7252 Sonchus oleraceus Species Asteraceae Eukaryota n.a The rural area of Viçosa, State of Minas Gerais (MG), Brazil Adult stage PMID[35282307]
NPO18932 Melia azedarach Species Meliaceae Eukaryota Seeds n.a. n.a. PMID[3701342]
NPO3987 Syzygium aromaticum Species Myrtaceae Eukaryota n.a. n.a. n.a. PMID[8904847]
NPO30782 Brazilian propolis n.a. n.a. n.a. n.a. n.a. n.a. PMID[8951168]
NPO6333 Annona glabra Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[9584397]
NPO6333 Annona glabra Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[9599260]
NPO30782 Brazilian propolis n.a. n.a. n.a. n.a. Brazilian propolis n.a. PMID[9677271]
NPO23835 Swertia angustifolia Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[Article]
NPO26622 Taraxacum officinale Species Asteraceae Eukaryota n.a. n.a. Database[FooDB]
NPO3987 Syzygium aromaticum Species Myrtaceae Eukaryota Bark n.a. n.a. Database[FooDB]
NPO3987 Syzygium aromaticum Species Myrtaceae Eukaryota Essential Oil n.a. n.a. Database[FooDB]
NPO3987 Syzygium aromaticum Species Myrtaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO3987 Syzygium aromaticum Species Myrtaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO26622 Taraxacum officinale Species Asteraceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO26622 Taraxacum officinale Species Asteraceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO26622 Taraxacum officinale Species Asteraceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO3987 Syzygium aromaticum Species Myrtaceae Eukaryota Stem n.a. n.a. Database[FooDB]
NPO3987 Syzygium aromaticum Species Myrtaceae Eukaryota n.a. n.a. Database[FooDB]
NPO26622 Taraxacum officinale Species Asteraceae Eukaryota n.a. n.a. Database[FooDB]
NPO3987 Syzygium aromaticum Species Myrtaceae Eukaryota n.a. n.a. Database[FooDB]
NPO17694 Nicotiana tabacum Species Solanaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13278 Strychnos spinosa Species Loganiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18932 Melia azedarach Species Meliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15233 Balanophora japonica Species Balanophoraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO23835 Swertia angustifolia Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26785 Taraxacum mongolicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO21943 Acer saccharinum Species Aceraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29841 Taxus yunnanensis Species Taxaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO5470 Cynoglossum amabile Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11291 Styrax benzoin Species Styracaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO3987 Syzygium aromaticum Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26622 Taraxacum officinale Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO6333 Annona glabra Species Annonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO31458 Cinnamomum cassia Species Lauraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25518 Hedychium coronarium Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26622 Taraxacum officinale Species Asteraceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO12487 Juniperus horizontalis Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15233 Balanophora japonica Species Balanophoraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23772 Tetradium glabrifolium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21943 Acer saccharinum Species Aceraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11291 Styrax benzoin Species Styracaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25518 Hedychium coronarium Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18932 Melia azedarach Species Meliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23835 Swertia angustifolia Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5470 Cynoglossum amabile Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26622 Taraxacum officinale Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26785 Taraxacum mongolicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO10098 Glycosmis pseudoracemosa Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3987 Syzygium aromaticum Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13278 Strychnos spinosa Species Loganiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17694 Nicotiana tabacum Species Solanaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6333 Annona glabra Species Annonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18932 Melia azedarach Species Meliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26622 Taraxacum officinale Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO31458 Cinnamomum cassia Species Lauraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29841 Taxus yunnanensis Species Taxaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26785 Taraxacum mongolicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO3987 Syzygium aromaticum Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO25518 Hedychium coronarium Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO21943 Acer saccharinum Species Aceraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11291 Styrax benzoin Species Styracaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO5470 Cynoglossum amabile Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO23835 Swertia angustifolia Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO17694 Nicotiana tabacum Species Solanaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26622 Taraxacum officinale Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO18932 Melia azedarach Species Meliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO26785 Taraxacum mongolicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO13668 Taraxacum platycarpum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO17491 Torreya nuncifera Species Taxaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO1596 Taraxacum borealisinense Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11291 Styrax benzoin Species Styracaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO23327 Taraxacum coreanum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO3987 Syzygium aromaticum Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO17850 Torreya grandis Species Taxaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO21361 Anastatica hierochuntica Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2330 Alchornea cordifolia Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13848 Amomum daniellii Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7252 Sonchus oleraceus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16801 Cota tinctoria Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2166 Ajania fruticulosa Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13668 Taraxacum platycarpum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23327 Taraxacum coreanum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14947 Lathyrus tingitanus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5398 Peucedanum oroselinum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4001 Berberis koreana Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO247 Urceolaria bryophila Species Trichodinidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22421 Microtropis japonica Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6333 Annona glabra Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6906 Atalantia wightii Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7521 Hygrophorus eburneus Species Hygrophoraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10098 Glycosmis pseudoracemosa Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3965 Corynanthe pachyceras Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8566 Astragalus curvicarpus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1109 Corydalis persica Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2901 Ilex taubertiana Species Aquifoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18932 Melia azedarach Species Meliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3761 Plectosphaerella cucumerina Species Plectosphaerellaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17850 Torreya grandis Species Taxaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12339 Daphne feddei Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1715 Eucalyptus radiata Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15329 Rhizoplaca baranowii Species Lecanoraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11430 Inula grantioides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26785 Taraxacum mongolicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25518 Hedychium coronarium Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18873.2 Salmonella enterica subsp. enterica serovar bovismorbificans Subspecies Enterobacteriaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO3987 Syzygium aromaticum Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15145 Rauvolfia salicifolia Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1759 Alexandrium excavatum Species Gonyaulacaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15233 Balanophora japonica Species Balanophoraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5470 Cynoglossum amabile Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11291 Styrax benzoin Species Styracaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23772 Tetradium glabrifolium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26622 Taraxacum officinale Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13278 Strychnos spinosa Species Loganiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12487 Juniperus horizontalis Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21943 Acer saccharinum Species Aceraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23835 Swertia angustifolia Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13647 Calcarisporium thermophilum Species n.a. Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14526 Plectranthus caninus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17694 Nicotiana tabacum Species Solanaceae 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
NPO42042 NPC39793 n.a. n.a. 0.01212 n.a. n.a. mg/100mL Database [Phenol-Explorer]

☑ 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
NPT453 Cell Line HT-1080 Homo sapiens ED50 = 4.05 ug ml-1 PMID[519222]
NPT113 Cell Line RAW264.7 Mus musculus IC50 > 300000.0 nM PMID[519225]
NPT43 Individual Protein Tyrosinase Agaricus bisporus Inhibition = 1.6 % PMID[519227]
NPT43 Individual Protein Tyrosinase Agaricus bisporus Inhibition = 4.2 % PMID[519227]
NPT43 Individual Protein Tyrosinase Agaricus bisporus Inhibition = 7.3 % PMID[519227]
NPT43 Individual Protein Tyrosinase Agaricus bisporus Inhibition = 13.9 % PMID[519227]
NPT43 Individual Protein Tyrosinase Agaricus bisporus Inhibition = 18.6 % PMID[519227]
NPT43 Individual Protein Tyrosinase Agaricus bisporus IC50 = 240000.0 nM PMID[519228]
NPT81 Cell Line A549 Homo sapiens GI50 = 1700.0 nM PMID[519229]
NPT81 Cell Line A549 Homo sapiens LC50 = 11400.0 nM PMID[519229]
NPT136 Cell Line SK-N-SH Homo sapiens GI50 = 10600.0 nM PMID[519229]
NPT136 Cell Line SK-N-SH Homo sapiens LC50 = 16100.0 nM PMID[519229]
NPT83 Cell Line MCF7 Homo sapiens GI50 = 39500.0 nM PMID[519229]
NPT83 Cell Line MCF7 Homo sapiens LC50 = 48500.0 nM PMID[519229]
NPT165 Cell Line HeLa Homo sapiens GI50 = 61800.0 nM PMID[519229]
NPT165 Cell Line HeLa Homo sapiens LC50 = 79000.0 nM PMID[519229]
NPT81 Cell Line A549 Homo sapiens IC50 = 21180.0 nM PMID[519230]
NPT147 Cell Line SK-MEL-2 Homo sapiens IC50 > 30000.0 nM PMID[519230]
NPT574 Cell Line XF498 Homo sapiens IC50 > 30000.0 nM PMID[519230]
NPT146 Cell Line SK-OV-3 Homo sapiens IC50 > 30000.0 nM PMID[519230]
NPT81 Cell Line A549 Homo sapiens IC50 = 59000.0 nM PMID[519231]
NPT306 Cell Line PC-3 Homo sapiens IC50 = 35000.0 nM PMID[519231]
NPT170 Cell Line SK-MEL-28 Homo sapiens IC50 = 33000.0 nM PMID[519231]
NPT114 Cell Line LoVo Homo sapiens IC50 = 23000.0 nM PMID[519231]
NPT113 Cell Line RAW264.7 Mus musculus Inhibition < 50.0 % PMID[519240]
NPT35 Others n.a. IC50 = 64600.0 nM PMID[519221]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. ED50 = 10.44 ug ml-1 PMID[519222]
NPT35 Others n.a. Activity = 2.37 % PMID[519223]
NPT35 Others n.a. Activity = 0.28 % PMID[519223]
NPT35 Others n.a. Activity = 0.43 % PMID[519223]
NPT35 Others n.a. Activity = 10.56 % PMID[519223]
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC > 400000.0 nM PMID[519224]
NPT967 Individual Protein Xanthine dehydrogenase Homo sapiens Ki = 93880.0 nM PMID[519226]
NPT2 Others Unspecified Inhibition = 10.3 % PMID[519227]
NPT2 Others Unspecified Inhibition = 11.6 % PMID[519227]
NPT2 Others Unspecified Inhibition = 14.0 % PMID[519227]
NPT2 Others Unspecified Inhibition = 39.1 % PMID[519227]
NPT27 Others Unspecified Inhibition = -4.2 % PMID[519227]
NPT27 Others Unspecified Inhibition = -3.2 % PMID[519227]
NPT27 Others Unspecified Inhibition = -0.5 % PMID[519227]
NPT27 Others Unspecified Inhibition = 11.5 % PMID[519227]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 28000.0 nM PMID[519231]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 29000.0 nM PMID[519231]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. GI = 50.0 % PMID[519231]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 13.0 % PMID[519231]
NPT967 Individual Protein Xanthine dehydrogenase Homo sapiens Inhibition = 72.5 % PMID[519232]
NPT967 Individual Protein Xanthine dehydrogenase Homo sapiens IC50 = 36.3 ug.mL-1 PMID[519232]
NPT2778 Organism Fusarium incarnatum Fusarium incarnatum MIC = 400.0 ug.mL-1 PMID[519233]
NPT2779 Organism Spodoptera exigua Spodoptera exigua AFI = 4.0 % PMID[519234]
NPT1579 Organism Heliothis virescens Heliothis virescens AFI = 2.2 % PMID[519234]
NPT2780 Organism Locusta migratoria Locusta migratoria AFI = 4.5 % PMID[519234]
NPT2781 Organism Fusarium moniliforme Gibberella moniliformis IC50 = 240.0 ug.mL-1 PMID[519235]
NPT2781 Organism Fusarium moniliforme Gibberella moniliformis GI = 20.0 % PMID[519235]
NPT2781 Organism Fusarium moniliforme Gibberella moniliformis MIC = 400.0 ug.mL-1 PMID[519235]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Inhibition = 17.0 % PMID[519236]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Inhibition = 23.7 % PMID[519236]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 15300.0 nM PMID[519236]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Inhibition = 100.0 % PMID[519236]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Inhibition = 87.7 % PMID[519236]
NPT32 Organism Mus musculus Mus musculus Activity = 100.9 % PMID[519236]
NPT32 Organism Mus musculus Mus musculus Activity = 85.8 % PMID[519236]
NPT32 Organism Mus musculus Mus musculus Activity = 74.2 % PMID[519236]
NPT32 Organism Mus musculus Mus musculus Activity = 44.7 % PMID[519236]
NPT2 Others Unspecified Inhibition = 3.8 % PMID[519236]
NPT2 Others Unspecified Inhibition = 2.8 % PMID[519236]
NPT2 Others Unspecified Inhibition = 1.0 % PMID[519236]
NPT2 Others Unspecified Inhibition = 1.1 % PMID[519236]
NPT2 Others Unspecified IC50 > 100000.0 nM PMID[519237]
NPT25810 ORGANISM Trypanosoma congolense Trypanosoma congolense IC50 > 25000.0 nM PMID[519239]

☑ 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 NPC39793 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
0.9554 High Similarity NPC212743
0.9386 High Similarity NPC202474
0.9381 High Similarity NPC164706
0.9381 High Similarity NPC137537
0.9381 High Similarity NPC70744
0.9381 High Similarity NPC107588
0.9381 High Similarity NPC272471
0.9358 High Similarity NPC179309
0.9304 High Similarity NPC204466
0.9273 High Similarity NPC139617
0.9273 High Similarity NPC78918
0.9266 High Similarity NPC7097
0.9266 High Similarity NPC246358
0.9266 High Similarity NPC233731
0.9266 High Similarity NPC36108
0.9237 High Similarity NPC271985
0.9224 High Similarity NPC70752
0.9138 High Similarity NPC189844
0.9138 High Similarity NPC269843
0.9138 High Similarity NPC60962
0.9138 High Similarity NPC224814
0.9138 High Similarity NPC109083
0.9138 High Similarity NPC14007
0.9099 High Similarity NPC173746
0.9099 High Similarity NPC257124
0.9099 High Similarity NPC156840
0.9099 High Similarity NPC8547
0.9083 High Similarity NPC203719
0.9083 High Similarity NPC117237
0.9076 High Similarity NPC87113
0.9052 High Similarity NPC2058
0.9027 High Similarity NPC294941
0.8992 High Similarity NPC60517
0.8992 High Similarity NPC146886
0.8992 High Similarity NPC246704
0.8992 High Similarity NPC20443
0.8991 High Similarity NPC19149
0.8983 High Similarity NPC114298
0.8983 High Similarity NPC286573
0.8974 High Similarity NPC158949
0.8917 High Similarity NPC289459
0.8909 High Similarity NPC227894
0.8908 High Similarity NPC4181
0.8908 High Similarity NPC238810
0.8908 High Similarity NPC257976
0.8908 High Similarity NPC242372
0.8908 High Similarity NPC106659
0.8908 High Similarity NPC18984
0.8908 High Similarity NPC229084
0.8908 High Similarity NPC160900
0.8908 High Similarity NPC164778
0.887 High Similarity NPC221049
0.8862 High Similarity NPC298268
0.8843 High Similarity NPC213552
0.8843 High Similarity NPC120225
0.8833 High Similarity NPC273686
0.8833 High Similarity NPC312404
0.8803 High Similarity NPC299406
0.8803 High Similarity NPC37858
0.8793 High Similarity NPC164386
0.8793 High Similarity NPC280001
0.8772 High Similarity NPC95381
0.8761 High Similarity NPC226250
0.8761 High Similarity NPC195873
0.876 High Similarity NPC58279
0.876 High Similarity NPC300326
0.8718 High Similarity NPC124916
0.8718 High Similarity NPC255675
0.8707 High Similarity NPC111225
0.8699 High Similarity NPC110313
0.8699 High Similarity NPC109275
0.8696 High Similarity NPC217472
0.8696 High Similarity NPC33749
0.8696 High Similarity NPC328593
0.8696 High Similarity NPC261453
0.8689 High Similarity NPC276014
0.8689 High Similarity NPC179777
0.8673 High Similarity NPC137685
0.8644 High Similarity NPC320987
0.8644 High Similarity NPC24474
0.8644 High Similarity NPC181969
0.8644 High Similarity NPC311595
0.8636 High Similarity NPC79672
0.8632 High Similarity NPC293619
0.8632 High Similarity NPC259638
0.8632 High Similarity NPC65791
0.8629 High Similarity NPC83062
0.8629 High Similarity NPC261759
0.8629 High Similarity NPC48315
0.8624 High Similarity NPC310905
0.8624 High Similarity NPC12714
0.8621 High Similarity NPC233669
0.8621 High Similarity NPC474967
0.8618 High Similarity NPC5018
0.8618 High Similarity NPC276466
0.8618 High Similarity NPC123228
0.8618 High Similarity NPC123722
0.8618 High Similarity NPC151167
0.8618 High Similarity NPC32163
0.8618 High Similarity NPC16651
0.8596 High Similarity NPC55300
0.8583 High Similarity NPC237594
0.8583 High Similarity NPC476387
0.8583 High Similarity NPC177291
0.8583 High Similarity NPC194416
0.8583 High Similarity NPC201777
0.8583 High Similarity NPC119060
0.8583 High Similarity NPC249791
0.8571 High Similarity NPC229401
0.8571 High Similarity NPC35071
0.8571 High Similarity NPC148615
0.8571 High Similarity NPC177475
0.8559 High Similarity NPC470626
0.8548 High Similarity NPC478215
0.8547 High Similarity NPC193067
0.8547 High Similarity NPC281277
0.8537 High Similarity NPC90128
0.8537 High Similarity NPC84076
0.8537 High Similarity NPC303680
0.8532 High Similarity NPC13755
0.8522 High Similarity NPC165646
0.8504 High Similarity NPC36490
0.85 High Similarity NPC207613
0.85 High Similarity NPC295317
0.8487 Intermediate Similarity NPC20674
0.8487 Intermediate Similarity NPC57501
0.8487 Intermediate Similarity NPC310338
0.8487 Intermediate Similarity NPC281298
0.848 Intermediate Similarity NPC304622
0.8468 Intermediate Similarity NPC292792
0.8468 Intermediate Similarity NPC52087
0.8455 Intermediate Similarity NPC280767
0.8443 Intermediate Similarity NPC163083
0.8438 Intermediate Similarity NPC144662
0.8438 Intermediate Similarity NPC237330
0.843 Intermediate Similarity NPC473853
0.843 Intermediate Similarity NPC113865
0.843 Intermediate Similarity NPC310373
0.843 Intermediate Similarity NPC262156
0.843 Intermediate Similarity NPC184651
0.843 Intermediate Similarity NPC343720
0.843 Intermediate Similarity NPC312675
0.843 Intermediate Similarity NPC324571
0.843 Intermediate Similarity NPC476343
0.843 Intermediate Similarity NPC54872
0.843 Intermediate Similarity NPC470212
0.843 Intermediate Similarity NPC470804
0.8425 Intermediate Similarity NPC50763
0.8417 Intermediate Similarity NPC61516
0.8417 Intermediate Similarity NPC227217
0.8417 Intermediate Similarity NPC117780
0.8417 Intermediate Similarity NPC165133
0.8417 Intermediate Similarity NPC95614
0.8417 Intermediate Similarity NPC242885
0.8417 Intermediate Similarity NPC247364
0.8417 Intermediate Similarity NPC232316
0.8417 Intermediate Similarity NPC56214
0.8417 Intermediate Similarity NPC232084
0.8417 Intermediate Similarity NPC10932
0.8413 Intermediate Similarity NPC172673
0.8413 Intermediate Similarity NPC66905
0.8407 Intermediate Similarity NPC258171
0.8403 Intermediate Similarity NPC203124
0.8403 Intermediate Similarity NPC309434
0.8403 Intermediate Similarity NPC275519
0.8403 Intermediate Similarity NPC277460
0.8393 Intermediate Similarity NPC288760
0.839 Intermediate Similarity NPC268317
0.8372 Intermediate Similarity NPC214729
0.8372 Intermediate Similarity NPC274613
0.8362 Intermediate Similarity NPC131530
0.8361 Intermediate Similarity NPC85488
0.8361 Intermediate Similarity NPC209567
0.8359 Intermediate Similarity NPC475468
0.8347 Intermediate Similarity NPC307253
0.8333 Intermediate Similarity NPC135961
0.832 Intermediate Similarity NPC20404
0.832 Intermediate Similarity NPC12022
0.832 Intermediate Similarity NPC20287
0.832 Intermediate Similarity NPC293641
0.8319 Intermediate Similarity NPC1786
0.8319 Intermediate Similarity NPC212643
0.8319 Intermediate Similarity NPC86947
0.8319 Intermediate Similarity NPC294902
0.8319 Intermediate Similarity NPC185738
0.8319 Intermediate Similarity NPC199209
0.8319 Intermediate Similarity NPC1075
0.8306 Intermediate Similarity NPC53305
0.8306 Intermediate Similarity NPC27352
0.8306 Intermediate Similarity NPC257589
0.8304 Intermediate Similarity NPC12987
0.8304 Intermediate Similarity NPC474603
0.8304 Intermediate Similarity NPC2518
0.8295 Intermediate Similarity NPC471110
0.8295 Intermediate Similarity NPC135127
0.8293 Intermediate Similarity NPC31344
0.8293 Intermediate Similarity NPC280704
0.8293 Intermediate Similarity NPC108545
0.8293 Intermediate Similarity NPC471693
0.8293 Intermediate Similarity NPC317769

  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 NPC39793 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
0.9099 High Similarity NPD228 Approved
0.9083 High Similarity NPD9494 Approved
0.8908 High Similarity NPD4379 Clinical (unspecified phase)
0.8319 Intermediate Similarity NPD5536 Phase 2
0.8182 Intermediate Similarity NPD1357 Approved
0.8087 Intermediate Similarity NPD1358 Approved
0.8073 Intermediate Similarity NPD9296 Approved
0.7907 Intermediate Similarity NPD3027 Phase 3
0.7845 Intermediate Similarity NPD3134 Approved
0.7833 Intermediate Similarity NPD5283 Phase 1
0.7712 Intermediate Similarity NPD2684 Approved
0.771 Intermediate Similarity NPD3145 Approved
0.771 Intermediate Similarity NPD3144 Approved
0.7652 Intermediate Similarity NPD2674 Phase 3
0.7627 Intermediate Similarity NPD290 Approved
0.7594 Intermediate Similarity NPD3620 Phase 2
0.7594 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.754 Intermediate Similarity NPD4626 Approved
0.75 Intermediate Similarity NPD3021 Approved
0.75 Intermediate Similarity NPD291 Approved
0.75 Intermediate Similarity NPD3022 Approved
0.7463 Intermediate Similarity NPD1613 Approved
0.7463 Intermediate Similarity NPD1558 Phase 1
0.7463 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7459 Intermediate Similarity NPD7843 Approved
0.7424 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7419 Intermediate Similarity NPD7157 Approved
0.7407 Intermediate Similarity NPD230 Phase 1
0.7407 Intermediate Similarity NPD447 Suspended
0.7398 Intermediate Similarity NPD1241 Discontinued
0.7395 Intermediate Similarity NPD968 Approved
0.7361 Intermediate Similarity NPD1653 Approved
0.7348 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7344 Intermediate Similarity NPD3496 Discontinued
0.7333 Intermediate Similarity NPD4060 Phase 1
0.7323 Intermediate Similarity NPD5691 Approved
0.731 Intermediate Similarity NPD824 Approved
0.7308 Intermediate Similarity NPD2983 Phase 2
0.7308 Intermediate Similarity NPD2982 Phase 2
0.7287 Intermediate Similarity NPD3705 Approved
0.7266 Intermediate Similarity NPD7266 Discontinued
0.7248 Intermediate Similarity NPD111 Approved
0.7244 Intermediate Similarity NPD9545 Approved
0.7231 Intermediate Similarity NPD2981 Phase 2
0.7203 Intermediate Similarity NPD4357 Discontinued
0.7177 Intermediate Similarity NPD9377 Approved
0.7177 Intermediate Similarity NPD9379 Approved
0.7177 Intermediate Similarity NPD821 Approved
0.7168 Intermediate Similarity NPD9365 Approved
0.7162 Intermediate Similarity NPD1934 Approved
0.7154 Intermediate Similarity NPD422 Phase 1
0.7143 Intermediate Similarity NPD6671 Approved
0.7143 Intermediate Similarity NPD9295 Approved
0.7133 Intermediate Similarity NPD3882 Suspended
0.7132 Intermediate Similarity NPD1726 Clinical (unspecified phase)
0.7132 Intermediate Similarity NPD1778 Approved
0.7101 Intermediate Similarity NPD2492 Phase 1
0.709 Intermediate Similarity NPD3018 Phase 2
0.7083 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7045 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7042 Intermediate Similarity NPD3060 Approved
0.7037 Intermediate Similarity NPD5752 Clinical (unspecified phase)
0.7025 Intermediate Similarity NPD9697 Approved
0.7016 Intermediate Similarity NPD9280 Clinical (unspecified phase)
0.7015 Intermediate Similarity NPD6584 Phase 3
0.7 Intermediate Similarity NPD9381 Approved
0.7 Intermediate Similarity NPD9384 Approved
0.7 Intermediate Similarity NPD2801 Approved
0.6993 Remote Similarity NPD4110 Phase 3
0.6993 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6993 Remote Similarity NPD8166 Discontinued
0.6992 Remote Similarity NPD1283 Approved
0.6985 Remote Similarity NPD7095 Approved
0.6983 Remote Similarity NPD1432 Clinical (unspecified phase)
0.6983 Remote Similarity NPD2933 Approved
0.6983 Remote Similarity NPD2934 Approved
0.6977 Remote Similarity NPD1548 Phase 1
0.6975 Remote Similarity NPD1242 Phase 1
0.6966 Remote Similarity NPD1511 Approved
0.6959 Remote Similarity NPD3866 Clinical (unspecified phase)
0.6953 Remote Similarity NPD9493 Approved
0.695 Remote Similarity NPD2161 Phase 2
0.695 Remote Similarity NPD2935 Discontinued
0.6944 Remote Similarity NPD6190 Approved
0.694 Remote Similarity NPD987 Approved
0.6935 Remote Similarity NPD556 Approved
0.6929 Remote Similarity NPD9299 Approved
0.6923 Remote Similarity NPD2860 Approved
0.6923 Remote Similarity NPD844 Approved
0.6923 Remote Similarity NPD2859 Approved
0.6923 Remote Similarity NPD1651 Approved
0.6917 Remote Similarity NPD9622 Approved
0.6894 Remote Similarity NPD1610 Phase 2
0.6891 Remote Similarity NPD3020 Approved
0.6887 Remote Similarity NPD2393 Clinical (unspecified phase)
0.6875 Remote Similarity NPD4628 Phase 3
0.6871 Remote Similarity NPD1512 Approved
0.687 Remote Similarity NPD5846 Approved
0.687 Remote Similarity NPD6516 Phase 2
0.6866 Remote Similarity NPD2922 Phase 1
0.6864 Remote Similarity NPD288 Approved
0.6857 Remote Similarity NPD6653 Approved
0.6853 Remote Similarity NPD7153 Discontinued
0.6846 Remote Similarity NPD3455 Phase 2
0.6846 Remote Similarity NPD1894 Discontinued
0.6846 Remote Similarity NPD1182 Approved
0.6846 Remote Similarity NPD3111 Phase 1
0.6842 Remote Similarity NPD9269 Phase 2
0.6842 Remote Similarity NPD9717 Approved
0.6838 Remote Similarity NPD2861 Phase 2
0.6835 Remote Similarity NPD825 Approved
0.6835 Remote Similarity NPD1240 Approved
0.6835 Remote Similarity NPD826 Approved
0.6833 Remote Similarity NPD289 Clinical (unspecified phase)
0.6828 Remote Similarity NPD2219 Phase 1
0.6828 Remote Similarity NPD5241 Discontinued
0.6818 Remote Similarity NPD3847 Discontinued
0.6812 Remote Similarity NPD6798 Discontinued
0.6812 Remote Similarity NPD5718 Phase 2
0.6812 Remote Similarity NPD5110 Phase 2
0.6812 Remote Similarity NPD5109 Approved
0.6812 Remote Similarity NPD5111 Phase 2
0.6806 Remote Similarity NPD4237 Approved
0.6806 Remote Similarity NPD4236 Phase 3
0.6806 Remote Similarity NPD4162 Approved
0.6803 Remote Similarity NPD1754 Clinical (unspecified phase)
0.68 Remote Similarity NPD5451 Approved
0.6797 Remote Similarity NPD4868 Clinical (unspecified phase)
0.6794 Remote Similarity NPD5585 Approved
0.6791 Remote Similarity NPD6583 Phase 3
0.6791 Remote Similarity NPD6582 Phase 2
0.6786 Remote Similarity NPD555 Phase 2
0.6786 Remote Similarity NPD6355 Discontinued
0.6786 Remote Similarity NPD4340 Discontinued
0.6783 Remote Similarity NPD1375 Discontinued
0.6779 Remote Similarity NPD3686 Approved
0.6779 Remote Similarity NPD3687 Approved
0.6776 Remote Similarity NPD1006 Clinical (unspecified phase)
0.6772 Remote Similarity NPD5535 Approved
0.6767 Remote Similarity NPD776 Approved
0.6767 Remote Similarity NPD1281 Approved
0.6767 Remote Similarity NPD1091 Approved
0.6767 Remote Similarity NPD1535 Discovery
0.6765 Remote Similarity NPD9621 Approved
0.6765 Remote Similarity NPD258 Approved
0.6765 Remote Similarity NPD9619 Approved
0.6765 Remote Similarity NPD257 Approved
0.6765 Remote Similarity NPD9620 Approved
0.6763 Remote Similarity NPD6233 Phase 2
0.6763 Remote Similarity NPD554 Clinical (unspecified phase)
0.6763 Remote Similarity NPD4062 Phase 3
0.6763 Remote Similarity NPD259 Phase 1
0.6761 Remote Similarity NPD1510 Phase 2
0.6759 Remote Similarity NPD6331 Phase 2
0.6744 Remote Similarity NPD709 Approved
0.6742 Remote Similarity NPD2667 Approved
0.6742 Remote Similarity NPD2668 Approved
0.6741 Remote Similarity NPD1876 Approved
0.6739 Remote Similarity NPD2669 Clinical (unspecified phase)
0.6738 Remote Similarity NPD2653 Approved
0.6738 Remote Similarity NPD1607 Approved
0.6736 Remote Similarity NPD2424 Discontinued
0.6735 Remote Similarity NPD5297 Approved
0.6716 Remote Similarity NPD3972 Approved
0.6716 Remote Similarity NPD1481 Phase 2
0.6716 Remote Similarity NPD1608 Approved
0.6716 Remote Similarity NPD2232 Approved
0.6716 Remote Similarity NPD2230 Approved
0.6716 Remote Similarity NPD2235 Phase 2
0.6716 Remote Similarity NPD2231 Phase 2
0.6716 Remote Similarity NPD2233 Approved
0.6714 Remote Similarity NPD943 Approved
0.6714 Remote Similarity NPD4140 Approved
0.6713 Remote Similarity NPD1551 Phase 2
0.6709 Remote Similarity NPD2898 Approved
0.6709 Remote Similarity NPD6167 Clinical (unspecified phase)
0.6709 Remote Similarity NPD6166 Phase 2
0.6709 Remote Similarity NPD6168 Clinical (unspecified phase)
0.6691 Remote Similarity NPD411 Approved
0.6691 Remote Similarity NPD1818 Approved
0.6691 Remote Similarity NPD1820 Approved
0.6691 Remote Similarity NPD1819 Approved
0.6691 Remote Similarity NPD1203 Approved
0.6691 Remote Similarity NPD1817 Approved
0.669 Remote Similarity NPD5177 Phase 3
0.6689 Remote Similarity NPD4739 Approved
0.6689 Remote Similarity NPD4123 Phase 3
0.6689 Remote Similarity NPD7028 Phase 2
0.6667 Remote Similarity NPD4908 Phase 1
0.6667 Remote Similarity NPD2977 Approved
0.6667 Remote Similarity NPD1669 Approved
0.6667 Remote Similarity NPD5735 Approved
0.6667 Remote Similarity NPD3657 Discovery
0.6667 Remote Similarity NPD1933 Approved
0.6667 Remote Similarity NPD2978 Approved
0.6643 Remote Similarity NPD6028 Clinical (unspecified phase)
0.6643 Remote Similarity NPD6029 Clinical (unspecified phase)
0.6642 Remote Similarity NPD4624 Approved
0.6642 Remote Similarity NPD5647 Approved
0.664 Remote Similarity NPD9265 Clinical (unspecified phase)

  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