Molecular Weight:   | 152.12 |
Volume:   | 176.477 |
LogP:   | 2.264 |
LogD:   | 1.646 |
LogS:   | -1.979 |
# Rotatable Bonds:   | 1 |
TPSA:   | 17.07 |
# H-Bond Aceptor:   | 1 |
# H-Bond Donor:   | 0 |
# Rings:   | 1 |
# Heavy Atoms:   | 1 |
QED Drug-Likeness Score:   | 0.528 |
Synthetic Accessibility Score:   | 3.423 |
Fsp3:   | 0.7 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Accepted |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Rejected |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -4.491 |
MDCK Permeability:   | 2.1874981030123308e-05 |
Pgp-inhibitor:   | 0.002 |
Pgp-substrate:   | 0.002 |
Human Intestinal Absorption (HIA):   | 0.006 |
20% Bioavailability (F20%):   | 0.2 |
30% Bioavailability (F30%):   | 0.003 |
Blood-Brain-Barrier Penetration (BBB):   | 0.978 |
Plasma Protein Binding (PPB):   | 67.12251281738281% |
Volume Distribution (VD):   | 1.109 |
Pgp-substrate:   | 35.982086181640625% |
CYP1A2-inhibitor:   | 0.143 |
CYP1A2-substrate:   | 0.677 |
CYP2C19-inhibitor:   | 0.065 |
CYP2C19-substrate:   | 0.781 |
CYP2C9-inhibitor:   | 0.03 |
CYP2C9-substrate:   | 0.476 |
CYP2D6-inhibitor:   | 0.008 |
CYP2D6-substrate:   | 0.874 |
CYP3A4-inhibitor:   | 0.04 |
CYP3A4-substrate:   | 0.286 |
Clearance (CL):   | 9.044 |
Half-life (T1/2):   | 0.774 |
hERG Blockers:   | 0.014 |
Human Hepatotoxicity (H-HT):   | 0.62 |
Drug-inuced Liver Injury (DILI):   | 0.222 |
AMES Toxicity:   | 0.133 |
Rat Oral Acute Toxicity:   | 0.105 |
Maximum Recommended Daily Dose:   | 0.394 |
Skin Sensitization:   | 0.144 |
Carcinogencity:   | 0.835 |
Eye Corrosion:   | 0.655 |
Eye Irritation:   | 0.962 |
Respiratory Toxicity:   | 0.62 |
Natural Product ID:   | NPC19003 |
Common Name*:   | AZOCECCLWFDTAP-RKDXNWHRSA-N |
IUPAC Name:   | n.a. |
Synonyms:   | |
Standard InCHIKey:   | AZOCECCLWFDTAP-RKDXNWHRSA-N |
Standard InCHI:   | InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1 |
SMILES:   | C=C(C)[C@@H]1CC[C@@H](C)C(=O)C1 |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | n.a. |
PubChem CID:   |
22227 |
Chemical Classification**:   |
|
*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.
Organism ID | Organism Name | Taxonomy Level | Family | SuperKingdom | Isolation Part | Collection Location | Collection Time | Reference |
---|---|---|---|---|---|---|---|---|
NPO12620 | Carum carvi | Species | Apiaceae | Eukaryota | n.a. | seed | n.a. | DOI[10.1016/j.indcrop.2012.04.060] |
NPO22104 | Trifolium pratense | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/S0031-9422(00)94679-X] |
NPO12620 | Carum carvi | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/S0031-9422(02)00288-1] |
NPO22796 | Cyperus rotundus | Species | Cyperaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/S0040-4039(01)90945-1] |
NPO21079 | Actinomadura hibisca | Species | Thermomonosporaceae | Bacteria | n.a. | n.a. | n.a. | DOI[10.1021/jo00272a013] |
NPO21587 | Hypericum papuanum | Species | Hypericaceae | Eukaryota | aerial parts | n.a. | n.a. |
PMID[10650088] |
NPO20889 | Anastrepha suspensa | Species | Tephritidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10706642] |
NPO20635 | Dalbergia frutescens | Species | Fabaceae | Eukaryota | bark | n.a. | n.a. |
PMID[11076565] |
NPO21587 | Hypericum papuanum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11421727] |
NPO18141 | Solanum torvum | Species | Solanaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[11830167] |
NPO14579 | Mentha spicata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12776552] |
NPO21334 | Artemisia dracunculus | Species | Asteraceae | Eukaryota | dried aerial organs | n.a. | n.a. |
PMID[14738379] |
NPO21334 | Artemisia dracunculus | Species | Asteraceae | Eukaryota | roots and stolons | n.a. | n.a. |
PMID[14738379] |
NPO21334 | Artemisia dracunculus | Species | Asteraceae | Eukaryota | leaves | n.a. | n.a. |
PMID[14738379] |
NPO21334 | Artemisia dracunculus | Species | Asteraceae | Eukaryota | dried aerial organs | n.a. | n.a. |
PMID[14738379] |
NPO21334 | Artemisia dracunculus | Species | Asteraceae | Eukaryota | underground organs | n.a. | n.a. |
PMID[14738379] |
NPO9290 | Zanthoxylum piperitum | Species | Rutaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[15388977] |
NPO21023 | Astilbe koreana | Species | Saxifragaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16580200] |
NPO9290 | Zanthoxylum piperitum | Species | Rutaceae | Eukaryota | n.a. | stem | n.a. |
PMID[17202689] |
NPO9290 | Zanthoxylum piperitum | Species | Rutaceae | Eukaryota | n.a. | pericarp | n.a. |
PMID[20628994] |
NPO21460 | Anethum graveolens | Species | Apiaceae | Eukaryota | n.a. | seed | n.a. |
PMID[21049975] |
NPO21079 | Actinomadura hibisca | Species | Thermomonosporaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[21119678] |
NPO11100 | Artemisia capillaris | Species | Asteraceae | Eukaryota | n.a. | whole plant | n.a. |
PMID[21428416] |
NPO21470 | Conoideocrella tenuis | Species | Clavicipitaceae | Eukaryota | n.a. | mycelium | n.a. |
PMID[21473608] |
NPO21470 | Conoideocrella tenuis | Species | Clavicipitaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21473608] |
NPO8255 | Cinnamomum aromaticum | Species | Lauraceae | Eukaryota | n.a. | bark | n.a. |
PMID[21875098] |
NPO11100 | Artemisia capillaris | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22870812] |
NPO11100 | Artemisia capillaris | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23435948] |
NPO5315 | Zanthoxylum bungeanum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24175626] |
NPO22796 | Cyperus rotundus | Species | Cyperaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24704449] |
NPO8255 | Cinnamomum aromaticum | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24868863] |
NPO8255 | Cinnamomum aromaticum | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25089845] |
NPO21460 | Anethum graveolens | Species | Apiaceae | Eukaryota | n.a. | aerial part | n.a. |
PMID[25154406] |
NPO13106 | Rhodomyrtus tomentosa | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25466012] |
NPO11100 | Artemisia capillaris | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25737008] |
NPO22796 | Cyperus rotundus | Species | Cyperaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26967731] |
NPO13106 | Rhodomyrtus tomentosa | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28245113] |
NPO8255 | Cinnamomum aromaticum | Species | Lauraceae | Eukaryota | Twigs | n.a. | n.a. |
PMID[28682072] |
NPO8255 | Cinnamomum aromaticum | Species | Lauraceae | Eukaryota | Twigs | n.a. | n.a. |
PMID[29883114] |
NPO22104 | Trifolium pratense | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[30199256] |
NPO21334 | Artemisia dracunculus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[31815461] |
NPO20045 | Burkholderia cepacia | Species | Burkholderiaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[3839140] |
NPO20045 | Burkholderia cepacia | Species | Burkholderiaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[7684040] |
NPO24658 | Dillenia papuana | Species | Dilleniaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[7798959] |
NPO7698 | Elettaria cardamomum | Species | Zingiberaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO12620 | Carum carvi | Species | Apiaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO21460 | Anethum graveolens | Species | Apiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO21460 | Anethum graveolens | Species | Apiaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO8255 | Cinnamomum aromaticum | Species | Lauraceae | Eukaryota | Bark | n.a. | n.a. | Database[FooDB] |
NPO21334 | Artemisia dracunculus | Species | Asteraceae | Eukaryota | Shoot | n.a. | n.a. | Database[FooDB] |
NPO7698 | Elettaria cardamomum | Species | Zingiberaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO14579 | Mentha spicata | Species | Lamiaceae | Eukaryota | Shoot | n.a. | n.a. | Database[FooDB] |
NPO21334 | Artemisia dracunculus | Species | Asteraceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO14579 | Mentha spicata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO8255 | Cinnamomum aromaticum | Species | Lauraceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO8255 | Cinnamomum aromaticum | Species | Lauraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO7698 | Elettaria cardamomum | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO14579 | Mentha spicata | Species | Lamiaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO12620 | Carum carvi | Species | Apiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO21460 | Anethum graveolens | Species | Apiaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO21334 | Artemisia dracunculus | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO21334 | Artemisia dracunculus | Species | Asteraceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO12620 | Carum carvi | Species | Apiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO7698 | Elettaria cardamomum | Species | Zingiberaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO14579 | Mentha spicata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO14579 | Mentha spicata | Species | Lamiaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO21460 | Anethum graveolens | Species | Apiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO12620 | Carum carvi | Species | Apiaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO7698 | Elettaria cardamomum | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO21460 | Anethum graveolens | Species | Apiaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO8255 | Cinnamomum aromaticum | Species | Lauraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO21460 | Anethum graveolens | Species | Apiaceae | Eukaryota | Root | n.a. | n.a. | Database[FooDB] |
NPO21334 | Artemisia dracunculus | Species | Asteraceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO12620 | Carum carvi | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14579 | Mentha spicata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21460 | Anethum graveolens | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22104 | Trifolium pratense | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11100 | Artemisia capillaris | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21334 | Artemisia dracunculus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19953 | Lupinus formosus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22622 | Coptis deltoidea | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8698 | Zanthoxylum schinifolium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22796 | Cyperus rotundus | Species | Cyperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13106 | Rhodomyrtus tomentosa | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO5315 | Zanthoxylum bungeanum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9290 | Zanthoxylum piperitum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18141 | Solanum torvum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14579 | Mentha spicata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO21460 | Anethum graveolens | Species | Apiaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO7698 | Elettaria cardamomum | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO8255 | Cinnamomum aromaticum | Species | Lauraceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO12620 | Carum carvi | Species | Apiaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO22104 | Trifolium pratense | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12620 | Carum carvi | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13106 | Rhodomyrtus tomentosa | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9290 | Zanthoxylum piperitum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14579 | Mentha spicata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8698 | Zanthoxylum schinifolium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18141 | Solanum torvum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21460 | Anethum graveolens | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22622 | Coptis deltoidea | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21587 | Hypericum papuanum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5315 | Zanthoxylum bungeanum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22796 | Cyperus rotundus | Species | Cyperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4785 | Persicaria thunbergii | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20508 | Ilex kaushue | Species | Aquifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20134 | Dicliptera riparia | Species | Acanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11100 | Artemisia capillaris | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8255 | Cinnamomum aromaticum | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21334 | Artemisia dracunculus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19953 | Lupinus formosus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9290 | Zanthoxylum piperitum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO21460 | Anethum graveolens | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO11100 | Artemisia capillaris | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13106 | Rhodomyrtus tomentosa | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO18141 | Solanum torvum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO5315 | Zanthoxylum bungeanum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO22796 | Cyperus rotundus | Species | Cyperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO22104 | Trifolium pratense | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO8698 | Zanthoxylum schinifolium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO11100 | Artemisia capillaris | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO22622 | Coptis deltoidea | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO7698 | Elettaria cardamomum | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO9290 | Zanthoxylum piperitum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO5315 | Zanthoxylum bungeanum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO21460 | Anethum graveolens | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO22796 | Cyperus rotundus | Species | Cyperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO8698 | Zanthoxylum schinifolium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO8255 | Cinnamomum aromaticum | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO5315 | Zanthoxylum bungeanum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4785 | Persicaria thunbergii | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21470 | Conoideocrella tenuis | Species | Clavicipitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22298 | Inula thapsoides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21775 | Zilla spinosa | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21212 | Scrophularia smithii | Species | Scrophulariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7698 | Elettaria cardamomum | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19953 | Lupinus formosus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6873 | Salvia xalapensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22622 | Coptis deltoidea | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13106 | Rhodomyrtus tomentosa | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21587 | Hypericum papuanum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10757 | Cyanospira rippkae | Species | Aphanizomenonaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8570 | Ficus elastica | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17581 | Streptomyces fulvoviridis | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22746 | Salix sieboldiana | Species | Salicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21839 | Cymathere triplicata | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22689 | Cassia carnaval | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21460 | Anethum graveolens | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21079 | Actinomadura hibisca | Species | Thermomonosporaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20953 | Coprosma acerosa | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20316 | Hypselodoris cantabrica | Species | Chromodorididae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20508 | Ilex kaushue | Species | Aquifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9290 | Zanthoxylum piperitum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24658 | Dillenia papuana | Species | Dilleniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19880 | Palicourea alpina | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21023 | Astilbe koreana | Species | Saxifragaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21905 | Helianthopsis bishopii | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4771 | Tanacetum santolinoides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20764 | Euphorbia caducifolia | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12620 | Carum carvi | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22551 | Trifolium alexandrium | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22362 | Tylophora flava | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15871 | Parmelia enteromorpha | Species | Parmeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8698 | Zanthoxylum schinifolium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20190 | Oxandra xylopioides | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20077 | Posoqueria latifolia | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20635 | Dalbergia frutescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11100 | Artemisia capillaris | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21334 | Artemisia dracunculus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8255 | Cinnamomum aromaticum | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20889 | Anastrepha suspensa | Species | Tephritidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20045 | Burkholderia cepacia | Species | Burkholderiaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19799 | Erwinia rhapontici | Species | Erwiniaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22796 | Cyperus rotundus | Species | Cyperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22104 | Trifolium pratense | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14579 | Mentha spicata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22490 | Limeum pterocarpum | Species | Limeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22042 | Kaunia arbuscularis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20696 | Colchicum macedonicum | Species | Colchicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22227 | Sambucus ebulus | Species | Adoxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22880 | Aspergillus caespitosus | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21400 | Macrocystidia cucumis | Species | Tricholomataceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29262 | Cranfillia vulcanica | Species | Blechnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20134 | Dicliptera riparia | Species | Acanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20827 | Boronia muelleri | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21270 | Nerita albicilla | Species | Neritidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20012 | Wunderlichia mirabilis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18141 | Solanum torvum | 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].
Organism ID | NP ID | Organism Material Preparation | Organism Part | NP Quantity (Standard) | NP Quantity (Minimum) | NP Quantity (Maximum) | Quantity Unit | Reference |
---|---|---|---|---|---|---|---|---|
NPO14579 | NPC19003 | Other | Leaf | 715 | 55 | 1375 | mg/100g | Database [DUKE] |
NPO12620 | NPC19003 | Other (raw) | Seed | 26.55 | 17.7 | 35.4 | mg/100g | Database [DUKE] |
NPO21460 | NPC19003 | Raw | Seed | 104.65 | 16.8 | 192.5 | mg/100g | Database [DUKE] |
NPO21460 | NPC19003 | Raw | Seed | 8.9 | 2.4 | 15.4 | mg/100g | Database [DUKE] |
NPO14579 | NPC19003 | Other | Shoot | 348.25 | 0 | 696.5 | mg/100g | Database [DUKE] |
☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].
Target ID | Target Type | Target Name | Target Organism | Activity Type | Activity Relation | Value | Unit | Reference |
---|---|---|---|---|---|---|---|---|
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 100.0 | % | PMID[447228] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 0.0 | % | PMID[447228] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 83.3 | % | PMID[447228] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 80.0 | % | PMID[447228] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 23.3 | % | PMID[447228] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 86.7 | % | PMID[447228] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 53.3 | % | PMID[447228] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 60.0 | % | PMID[447228] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 16.7 | % | PMID[447228] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 46.7 | % | PMID[447228] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 63.3 | % | PMID[447228] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 36.7 | % | PMID[447228] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 33.3 | % | PMID[447228] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 70.0 | % | PMID[447228] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 40.0 | % | PMID[447228] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 30.0 | % | PMID[447228] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 76.7 | % | PMID[447228] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 26.7 | % | PMID[447228] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 6.7 | % | PMID[447228] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 50.0 | % | PMID[447228] |
☑ 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.
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 NPC19003 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 |
---|
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC19003 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 |
---|
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.