Molecular Weight:   | 828.64 |
Volume:   | 981.434 |
LogP:   | 10.415 |
LogD:   | 6.792 |
LogS:   | -3.695 |
# Rotatable Bonds:   | 25 |
TPSA:   | 46.53 |
# H-Bond Aceptor:   | 3 |
# H-Bond Donor:   | 1 |
# Rings:   | 2 |
# Heavy Atoms:   | 3 |
QED Drug-Likeness Score:   | 0.046 |
Synthetic Accessibility Score:   | 5.373 |
Fsp3:   | 0.5 |
Lipinski Rule-of-5:   | Rejected |
Pfizer Rule:   | Rejected |
GSK Rule:   | Rejected |
BMS Rule:   | 1 |
Golden Triangle Rule:   | Rejected |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -5.064 |
MDCK Permeability:   | 2.2637917936663143e-05 |
Pgp-inhibitor:   | 0.0 |
Pgp-substrate:   | 0.0 |
Human Intestinal Absorption (HIA):   | 0.033 |
20% Bioavailability (F20%):   | 0.986 |
30% Bioavailability (F30%):   | 1.0 |
Blood-Brain-Barrier Penetration (BBB):   | 0.005 |
Plasma Protein Binding (PPB):   | 109.03742218017578% |
Volume Distribution (VD):   | 4.041 |
Pgp-substrate:   | 1.806173324584961% |
CYP1A2-inhibitor:   | 0.16 |
CYP1A2-substrate:   | 0.181 |
CYP2C19-inhibitor:   | 0.407 |
CYP2C19-substrate:   | 0.889 |
CYP2C9-inhibitor:   | 0.113 |
CYP2C9-substrate:   | 0.99 |
CYP2D6-inhibitor:   | 0.946 |
CYP2D6-substrate:   | 0.926 |
CYP3A4-inhibitor:   | 0.995 |
CYP3A4-substrate:   | 0.808 |
Clearance (CL):   | 4.879 |
Half-life (T1/2):   | 0.072 |
hERG Blockers:   | 0.351 |
Human Hepatotoxicity (H-HT):   | 0.992 |
Drug-inuced Liver Injury (DILI):   | 0.529 |
AMES Toxicity:   | 0.427 |
Rat Oral Acute Toxicity:   | 0.084 |
Maximum Recommended Daily Dose:   | 0.992 |
Skin Sensitization:   | 0.952 |
Carcinogencity:   | 0.124 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.012 |
Respiratory Toxicity:   | 0.796 |
Natural Product ID:   | NPC19074 |
Common Name*:   | QDCQOKGGYSYLJF-HRGDZSMQSA-N |
IUPAC Name:   | n.a. |
Synonyms:   | |
Standard InCHIKey:   | QDCQOKGGYSYLJF-HRGDZSMQSA-N |
Standard InCHI:   | InChI=1S/C58H84O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-37-56(60)61-53-43-51(7)55(58(10,11)45-53)41-39-49(5)36-30-34-47(3)32-28-27-31-46(2)33-29-35-48(4)38-40-54-50(6)42-52(59)44-57(54,8)9/h13-14,16-17,19-20,27-36,38-42,52-54,59H,12,15,18,21-26,37,43-45H2,1-11H3/b14-13-,17-16-,20-19?,28-27+,33-29-,34-30-,40-38+,41-39+,46-31+,47-32+,48-35-,49-36- |
SMILES:   | CC/C=CC/C=CCC=CCCCCCCCC(=O)OC1CC(=C(/C=C/C(=CC=C/C(=C/C=C/C=C(C)/C=CC=C(C)/C=C/C2C(=CC(CC2(C)C)O)C)/C)/C)C(C)(C)C1)C |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | n.a. |
PubChem CID:   |
6325551 |
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 |
---|---|---|---|---|---|---|---|---|
NPO454 | Helianthus annuus | Species | Asteraceae | Eukaryota | n.a. | small food enterprises (Zvijezda d.d., Zagreb, Croatia) | n.a. | DOI[10.1002/EJLT.200900231] |
NPO454 | Helianthus annuus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1007/s11746-997-0093-1] |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/S0031-9422(99)00119-3] |
NPO21818 | Vaccinium macrocarpon | Species | Ericaceae | Eukaryota | Fruit | n.a. | n.a. | DOI[10.1016/S0963-9969(99)00095-2] |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[10606547] |
NPO21818 | Vaccinium macrocarpon | Species | Ericaceae | Eukaryota | Ripe fruits | n.a. | n.a. |
PMID[11000024] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15516765] |
NPO454 | Helianthus annuus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16660462] |
NPO454 | Helianthus annuus | Species | Asteraceae | Eukaryota | flower petals | n.a. | n.a. |
PMID[17480100] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20973550] |
NPO21818 | Vaccinium macrocarpon | Species | Ericaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[21648406] |
NPO454 | Helianthus annuus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22537213] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23700450] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[23849114] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24310066] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | seed | n.a. |
PMID[25433632] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | seed | n.a. |
PMID[26860358] |
NPO27364 | Gallus gallus | Species | Phasianidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27439360] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | n.a. |
PMID[31861466] |
|
NPO7645 | Helicteres isora | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[4031904] |
NPO454 | Helianthus annuus | Species | Asteraceae | Eukaryota | Flowers | n.a. | n.a. |
PMID[6361218] |
NPO18650 | Carassius auratus | Species | Cyprinidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[6880243] |
NPO454 | Helianthus annuus | Species | Asteraceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO454 | Helianthus annuus | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO454 | Helianthus annuus | Species | Asteraceae | Eukaryota | Root | n.a. | n.a. | Database[FooDB] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | Root | n.a. | n.a. | Database[FooDB] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO454 | Helianthus annuus | Species | Asteraceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | Leaf Essent. Oil | n.a. | n.a. | Database[FooDB] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO454 | Helianthus annuus | Species | Asteraceae | Eukaryota | Oil | n.a. | n.a. | Database[FooDB] |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO454 | Helianthus annuus | Species | Asteraceae | Eukaryota | Shoot | n.a. | n.a. | Database[FooDB] |
NPO454 | Helianthus annuus | Species | Asteraceae | Eukaryota | Pericarp | n.a. | n.a. | Database[FooDB] |
NPO454 | Helianthus annuus | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | Shoot | n.a. | n.a. | Database[FooDB] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | Petiole | n.a. | n.a. | Database[FooDB] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO21818 | Vaccinium macrocarpon | Species | Ericaceae | Eukaryota | Shoot | n.a. | n.a. | Database[FooDB] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO15670 | Ananas comosus | Species | Bromeliaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO21818 | Vaccinium macrocarpon | Species | Ericaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO15670 | Ananas comosus | Species | Bromeliaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO11969 | Cyprinus carpio | Species | Cyprinidae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | Essential Oil | n.a. | n.a. | Database[FooDB] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO454 | Helianthus annuus | Species | Asteraceae | Eukaryota | Flower | n.a. | n.a. | Database[FooDB] |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | Flower | n.a. | n.a. | Database[FooDB] |
NPO15670 | Ananas comosus | Species | Bromeliaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO454 | Helianthus annuus | Species | Asteraceae | Eukaryota | Flower Essent. Oil | n.a. | n.a. | Database[FooDB] |
NPO21818 | Vaccinium macrocarpon | Species | Ericaceae | Eukaryota | Fruits | n.a. | Database[FooDB] | |
NPO15670 | Ananas comosus | Species | Bromeliaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO454 | Helianthus annuus | Species | Asteraceae | Eukaryota | Pollen Or Spore | n.a. | n.a. | Database[FooDB] |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO21818 | Vaccinium macrocarpon | Species | Ericaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | Protoplast | n.a. | n.a. | Database[FooDB] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17452 | Setaria italica | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO454 | Helianthus annuus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11969 | Cyprinus carpio | Species | Cyprinidae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27364 | Gallus gallus | Species | Phasianidae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7645 | Helicteres isora | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15670 | Ananas comosus | Species | Bromeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO6956 | Citrus limonia | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21818 | Vaccinium macrocarpon | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18650 | Carassius auratus | Species | Cyprinidae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17962 | Tagetes erecta | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | seed | n.a. | Database[MetaboLights] |
NPO15670 | Ananas comosus | Species | Bromeliaceae | Eukaryota | Fruits | n.a. | Database[Phenol-Explorer] | |
NPO15670 | Ananas comosus | Species | Bromeliaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO21818 | Vaccinium macrocarpon | Species | Ericaceae | Eukaryota | Fruits | n.a. | Database[Phenol-Explorer] | |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | Fruits | n.a. | Database[Phenol-Explorer] | |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO27048 | Pyropia tenera | Species | Bangiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11969 | Cyprinus carpio | Species | Cyprinidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7645 | Helicteres isora | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6956 | Citrus limonia | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11186 | Duranta erecta | Species | Verbenaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO454 | Helianthus annuus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18650 | Carassius auratus | Species | Cyprinidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17452 | Setaria italica | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15670 | Ananas comosus | Species | Bromeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27364 | Gallus gallus | Species | Phasianidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21818 | Vaccinium macrocarpon | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17962 | Tagetes erecta | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27364 | Gallus gallus | Species | Phasianidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO15670 | Ananas comosus | Species | Bromeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO21818 | Vaccinium macrocarpon | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO454 | Helianthus annuus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO7645 | Helicteres isora | Species | Malvaceae | 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] |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17962 | Tagetes erecta | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO18650 | Carassius auratus | Species | Cyprinidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17452 | Setaria italica | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO6956 | Citrus limonia | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO11969 | Cyprinus carpio | Species | Cyprinidae | 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] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO17452 | Setaria italica | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11969 | Cyprinus carpio | Species | Cyprinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO454 | Helianthus annuus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17962 | Tagetes erecta | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7645 | Helicteres isora | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15670 | Ananas comosus | Species | Bromeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6956 | Citrus limonia | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18650 | Carassius auratus | Species | Cyprinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27048 | Pyropia tenera | Species | Bangiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27364 | Gallus gallus | Species | Phasianidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11186 | Duranta erecta | Species | Verbenaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21818 | Vaccinium macrocarpon | Species | Ericaceae | 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 |
---|
☑ 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 |
---|
☑ 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 NPC19074 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 NPC19074 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.