Structure

Physi-Chem Properties

Molecular Weight:  618.41
Volume:  644.922
LogP:  4.676
LogD:  4.186
LogS:  -4.171
# Rotatable Bonds:  4
TPSA:  136.68
# H-Bond Aceptor:  8
# H-Bond Donor:  5
# Rings:  6
# Heavy Atoms:  8

MedChem Properties

QED Drug-Likeness Score:  0.231
Synthetic Accessibility Score:  5.196
Fsp3:  0.917
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Rejected
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.07
MDCK Permeability:  1.7032351024681702e-05
Pgp-inhibitor:  0.993
Pgp-substrate:  0.16
Human Intestinal Absorption (HIA):  0.031
20% Bioavailability (F20%):  0.032
30% Bioavailability (F30%):  0.559

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.124
Plasma Protein Binding (PPB):  77.9759521484375%
Volume Distribution (VD):  0.807
Pgp-substrate:  15.340426445007324%

ADMET: Metabolism

CYP1A2-inhibitor:  0.007
CYP1A2-substrate:  0.153
CYP2C19-inhibitor:  0.006
CYP2C19-substrate:  0.631
CYP2C9-inhibitor:  0.028
CYP2C9-substrate:  0.047
CYP2D6-inhibitor:  0.004
CYP2D6-substrate:  0.061
CYP3A4-inhibitor:  0.509
CYP3A4-substrate:  0.152

ADMET: Excretion

Clearance (CL):  4.753
Half-life (T1/2):  0.065

ADMET: Toxicity

hERG Blockers:  0.03
Human Hepatotoxicity (H-HT):  0.307
Drug-inuced Liver Injury (DILI):  0.015
AMES Toxicity:  0.074
Rat Oral Acute Toxicity:  0.621
Maximum Recommended Daily Dose:  0.973
Skin Sensitization:  0.222
Carcinogencity:  0.57
Eye Corrosion:  0.004
Eye Irritation:  0.012
Respiratory Toxicity:  0.969

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General Info & Identifiers & Properties  
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Similar NPs/Drugs  

  Natural Product: NPC300505

Natural Product ID:  NPC300505
Common Name*:   YLRXAIKMLINXQY-CYBMUJFWSA-O
IUPAC Name:   n.a.
Synonyms:  
Standard InCHIKey:  YLRXAIKMLINXQY-CYBMUJFWSA-O
Standard InCHI:  InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m1/s1
SMILES:  C[N+]1(C)CCc2cc(c(c3-c4c(ccc(c4O)OC)C[C@@H]1c23)O)OC
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   n.a.
PubChem CID:   929259
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000279] Alkaloids and derivatives
      • [CHEMONTID:0000381] Aporphines

*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
NPO8212 Ligularia nelumbifolia Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[12088436]
NPO21740 Ajuga salicifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[12713393]
NPO14337 Ecklonia stolonifera Species Lessoniaceae Eukaryota n.a. n.a. n.a. PMID[12913249]
NPO14431 Dunaliella salina Species Dunaliellaceae Eukaryota n.a. n.a. n.a. PMID[14664856]
NPO9498 Papaver somniferum Species Papaveraceae Eukaryota n.a. n.a. n.a. PMID[15019787]
NPO9553 Phyllodium pulchellum Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[15921433]
NPO20891 Coleonema pulchellum Species Rutaceae Eukaryota n.a. Costa Rica; Bartica, Guyana n.a. PMID[16124770]
NPO25510 Plectranthus ernstii Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[19445517]
NPO9498 Papaver somniferum Species Papaveraceae Eukaryota n.a. n.a. n.a. PMID[22029392]
NPO8212 Ligularia nelumbifolia Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[22472691]
NPO10590.1 Morus alba var. multicaulis Varieties Moraceae Eukaryota Fruits Zhenjiang, Jiangsu Province, China PMID[23060696]
NPO6648 Piper retrofractum Species Piperaceae Eukaryota Fruits n.a. n.a. PMID[23506561]
NPO9498 Papaver somniferum Species Papaveraceae Eukaryota n.a. n.a. n.a. PMID[23517479]
NPO15942 Isodon wikstroemioides Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[24697496]
NPO6648 Piper retrofractum Species Piperaceae Eukaryota leaves n.a. n.a. PMID[25127165]
NPO20712 Panax quinquefolius Species Araliaceae Eukaryota leaves and stems n.a. n.a. PMID[25442304]
NPO5921 Xestospongia caycedoi Species Petrosiidae Eukaryota n.a. Fijian n.a. PMID[3430171]
NPO10662 Scrippsiella trochoidea Species Peridiniaceae Eukaryota n.a. n.a. n.a. PMID[8021655]
NPO9498 Papaver somniferum Species Papaveraceae Eukaryota Latex Exudate n.a. n.a. Database[FooDB]
NPO9498 Papaver somniferum Species Papaveraceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO9498 Papaver somniferum Species Papaveraceae Eukaryota n.a. n.a. Database[FooDB]
NPO28026 Grifola frondosa Species Schizophyllaceae Eukaryota n.a. n.a. Database[FooDB]
NPO9498 Papaver somniferum Species Papaveraceae Eukaryota n.a. n.a. Database[FooDB]
NPO5131 Scorzonera hispanica Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16490 Trifolium dubium Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO9783 Mikania scandens Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO859 Berberis oblonga Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO22044 Tamarix chinensis Species Tamaricaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO9498 Papaver somniferum Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14337 Ecklonia stolonifera Species Lessoniaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO6484 Alstonia venenata Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO10681 Pycnarrhena longifolia Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO27892 Eupatorium glandulosum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO5131 Scorzonera hispanica Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO9783 Mikania scandens Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO27892 Eupatorium glandulosum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14337 Ecklonia stolonifera Species Lessoniaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16490 Trifolium dubium Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22044 Tamarix chinensis Species Tamaricaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8077 Artocarpus incisa Species Moraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2787 Cussonia racemosa Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO10681 Pycnarrhena longifolia Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6295 Astragalus trojanus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6484 Alstonia venenata Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8212 Ligularia nelumbifolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO859 Berberis oblonga Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6648 Piper retrofractum Species Piperaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO9498 Papaver somniferum Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20712 Panax quinquefolius Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20891 Coleonema pulchellum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11281 Euphorbia fortissima Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO9498 Papaver somniferum Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO9783 Mikania scandens Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO22044 Tamarix chinensis Species Tamaricaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO6484 Alstonia venenata Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO16490 Trifolium dubium Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO9498 Papaver somniferum Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO20712 Panax quinquefolius Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO22044 Tamarix chinensis Species Tamaricaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO12367 Diospyros elliptifolia Species Ebenaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO435 Bohadschia marmorata Species Holothuriidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8601 Petrosia volcano Species Petrosiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1114 Cetraria australiensis Species Parmeliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21496 Pilosocereus chrysacanthus Species Cactaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5921 Xestospongia caycedoi Species Petrosiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13555 Beaucarnea recurvata Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO595 Tephrosia falciformis Species Geometridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6484 Alstonia venenata Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12233 Diospyros peregrina Species Ebenaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7284 Machilus glaucescens Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7870 Zanthoxylum piperitum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8212 Ligularia nelumbifolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22899 Phaeotremella fagi Species Phaeotremellaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO742 Aloe saponaria Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1357 Cussonia paniculata Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28143 Sideritis ferrensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20961 Hugonia oreogena Species Linaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11281 Euphorbia fortissima Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22625 Copris tripartitus Species Scarabaeidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4746 Centaurea arenaria Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15942 Isodon wikstroemioides Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20320 Cryptostegia madagascariensis Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10662 Scrippsiella trochoidea Species Peridiniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22390 Virola theiodora Species Myristicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9553 Phyllodium pulchellum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12819 Clitocybe subilludens Species Tricholomataceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13042 Diospyros abyssinica Species Ebenaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10176 Chrozophora prostrata Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22044 Tamarix chinensis Species Tamaricaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10681 Pycnarrhena longifolia Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10590.1 Morus alba var. multicaulis Varieties Moraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO279 Mahonia morrisonensis n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO4954.1 Eleutherococcus divaricatus var. chiisanensis Varieties Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11333 Trapa japonica Species Lythraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14677 Brachylaena neriifolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7312 Aplidium multiplicatum Species Polyclinidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16133 Hymenoxys richardsonii Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO859 Berberis oblonga Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5485 Rothmannia globosa Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10518 Chrysanthemum myconis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9498 Papaver somniferum Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20451 Vitex scabra Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14345 Androsace septentrionalis Species Primulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14431 Dunaliella salina Species Dunaliellaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2307 Trigonella corniculata Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22767 Phomopsis cassiae Species Valsaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15415 Othonna obtusiloba Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8077 Artocarpus incisa Species Moraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28026 Grifola frondosa Species Schizophyllaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21740 Ajuga salicifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9361 Aplophyllum villosum n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO14337 Ecklonia stolonifera Species Lessoniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9989 Cotylelobium scabriusculum Species Dipterocarpaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20891 Coleonema pulchellum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27892 Eupatorium glandulosum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2466 Aloe microstigma Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21985 Koenigia coriaria Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1219 Theobroma speciosum Species Malvaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6295 Astragalus trojanus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16670 Centaurea sclerolepis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28690 Zamia spiralis Species Zamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12591 Archaster typicus Species Archasteridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20712 Panax quinquefolius Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28652 Euphorbia broteri Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9783 Mikania scandens Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28247 Radula voluta Species Radulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15522 Michelia fuscata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7219 Vernonia potamophila Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6648 Piper retrofractum Species Piperaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16169 Sedum altissimum Species Crassulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7938 Merendera manissadjianii Species Colchicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16490 Trifolium dubium Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13235 Berberis chitria Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1326 Cratystylis conocephala Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28177 Photinus marginellus Species Lampyridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6386 Gutenbergia cordifolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6137 Lepista glaucocana Species Tricholomataceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5131 Scorzonera hispanica Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22514 Cetraria cucullata Species Parmeliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2787 Cussonia racemosa Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7772 Conyza aegyptiaca Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16092 Calocephalus knappii Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22754 0tholaena schaffneri Species Pteridaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25510 Plectranthus ernstii Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26740 Tolypothrix distorta Species Tolypothrichaceae Bacteria 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

☑ 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

☑ 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 NPC300505 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

  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 NPC300505 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: 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