Structure

Physi-Chem Properties

Molecular Weight:  794.41
Volume:  779.104
LogP:  1.7
LogD:  1.109
LogS:  -3.246
# Rotatable Bonds:  8
TPSA:  253.13
# H-Bond Aceptor:  15
# H-Bond Donor:  9
# Rings:  7
# Heavy Atoms:  15

MedChem Properties

QED Drug-Likeness Score:  0.099
Synthetic Accessibility Score:  5.974
Fsp3:  0.854
Lipinski Rule-of-5:  Rejected
Pfizer Rule:  Accepted
GSK Rule:  Rejected
BMS Rule:  1
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -6.258
MDCK Permeability:  2.1658624973497353e-05
Pgp-inhibitor:  0.004
Pgp-substrate:  0.003
Human Intestinal Absorption (HIA):  0.833
20% Bioavailability (F20%):  0.849
30% Bioavailability (F30%):  0.989

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.135
Plasma Protein Binding (PPB):  69.79961395263672%
Volume Distribution (VD):  0.442
Pgp-substrate:  16.56288719177246%

ADMET: Metabolism

CYP1A2-inhibitor:  0.001
CYP1A2-substrate:  0.335
CYP2C19-inhibitor:  0.001
CYP2C19-substrate:  0.201
CYP2C9-inhibitor:  0.001
CYP2C9-substrate:  0.02
CYP2D6-inhibitor:  0.004
CYP2D6-substrate:  0.071
CYP3A4-inhibitor:  0.064
CYP3A4-substrate:  0.01

ADMET: Excretion

Clearance (CL):  0.654
Half-life (T1/2):  0.773

ADMET: Toxicity

hERG Blockers:  0.024
Human Hepatotoxicity (H-HT):  0.214
Drug-inuced Liver Injury (DILI):  0.037
AMES Toxicity:  0.092
Rat Oral Acute Toxicity:  0.103
Maximum Recommended Daily Dose:  0.772
Skin Sensitization:  0.021
Carcinogencity:  0.174
Eye Corrosion:  0.003
Eye Irritation:  0.008
Respiratory Toxicity:  0.743

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

  Natural Product: NPC11551

Natural Product ID:  NPC11551
Common Name*:   20(29)-Ene-30-Norhederagenin-3-O-Beta-D-Glucuronopyranosyl-28-O-Beta-D-Glucopyranoside
IUPAC Name:   (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-11-methylidene-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms:  
Standard InCHIKey:  XZLYKCFSWUWOSX-GUZNCPQZSA-N
Standard InCHI:  InChI=1S/C41H62O15/c1-19-8-13-41(36(52)56-34-30(48)27(45)26(44)22(17-42)53-34)15-14-39(4)20(21(41)16-19)6-7-24-37(2)11-10-25(38(3,18-43)23(37)9-12-40(24,39)5)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h6,21-32,34-35,42-49H,1,7-18H2,2-5H3,(H,50,51)/t21-,22+,23+,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,37-,38-,39+,40+,41-/m0/s1
SMILES:  OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(=C)C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL2043374
PubChem CID:   10819104
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000259] Prenol lipids
        • [CHEMONTID:0002049] Terpene glycosides
          • [CHEMONTID:0001755] Diterpene glycosides

*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
NPO25076 Salicornia herbacea Species Chenopodiaceae Eukaryota n.a. whole plant n.a. PMID[16276965]
NPO25076 Salicornia herbacea Species Chenopodiaceae Eukaryota n.a. n.a. n.a. PMID[22652051]
NPO25076 Salicornia herbacea Species Chenopodiaceae 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

☑ 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
NPT1 Others Radical scavenging activity IC50 = 390000.0 nM PMID[538962]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 < 1000.0 nM PMID[538962]

☑ 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 NPC11551 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
1.0 High Similarity NPC469945
1.0 High Similarity NPC180550
1.0 High Similarity NPC39211
1.0 High Similarity NPC208381
1.0 High Similarity NPC309780
1.0 High Similarity NPC472949
1.0 High Similarity NPC114441
1.0 High Similarity NPC6377
1.0 High Similarity NPC157868
1.0 High Similarity NPC475171
1.0 High Similarity NPC35405
1.0 High Similarity NPC214484
1.0 High Similarity NPC473884
0.9908 High Similarity NPC286347
0.982 High Similarity NPC222580
0.982 High Similarity NPC31838
0.982 High Similarity NPC11242
0.982 High Similarity NPC114484
0.982 High Similarity NPC242840
0.982 High Similarity NPC223301
0.982 High Similarity NPC104372
0.982 High Similarity NPC75417
0.982 High Similarity NPC171544
0.982 High Similarity NPC22956
0.982 High Similarity NPC301449
0.982 High Similarity NPC31193
0.982 High Similarity NPC62725
0.982 High Similarity NPC159309
0.982 High Similarity NPC86222
0.982 High Similarity NPC297263
0.982 High Similarity NPC64715
0.9817 High Similarity NPC224121
0.9732 High Similarity NPC235438
0.9732 High Similarity NPC187290
0.9732 High Similarity NPC107966
0.9732 High Similarity NPC162574
0.9732 High Similarity NPC475591
0.9732 High Similarity NPC21691
0.9732 High Similarity NPC471965
0.9732 High Similarity NPC249848
0.9732 High Similarity NPC213952
0.9732 High Similarity NPC10607
0.9732 High Similarity NPC4749
0.9732 High Similarity NPC80986
0.9732 High Similarity NPC40775
0.9732 High Similarity NPC236870
0.973 High Similarity NPC236657
0.973 High Similarity NPC294112
0.973 High Similarity NPC118440
0.9646 High Similarity NPC302543
0.9646 High Similarity NPC257211
0.9646 High Similarity NPC200049
0.9646 High Similarity NPC262199
0.9646 High Similarity NPC235405
0.9646 High Similarity NPC281148
0.9646 High Similarity NPC44716
0.9646 High Similarity NPC14617
0.9646 High Similarity NPC283417
0.9646 High Similarity NPC2370
0.9646 High Similarity NPC258617
0.9646 High Similarity NPC471961
0.9646 High Similarity NPC471964
0.9646 High Similarity NPC30735
0.9646 High Similarity NPC202666
0.9643 High Similarity NPC302887
0.9643 High Similarity NPC187618
0.964 High Similarity NPC192791
0.9561 High Similarity NPC471963
0.9561 High Similarity NPC247315
0.9561 High Similarity NPC160452
0.9561 High Similarity NPC33068
0.9561 High Similarity NPC470477
0.9561 High Similarity NPC471962
0.9558 High Similarity NPC131469
0.9558 High Similarity NPC275343
0.9558 High Similarity NPC313110
0.9478 High Similarity NPC470218
0.9478 High Similarity NPC181066
0.9478 High Similarity NPC285091
0.9478 High Similarity NPC284449
0.9478 High Similarity NPC475368
0.9478 High Similarity NPC469947
0.9474 High Similarity NPC478066
0.945 High Similarity NPC1046
0.945 High Similarity NPC80843
0.9391 High Similarity NPC23275
0.9375 High Similarity NPC109588
0.9369 High Similarity NPC37134
0.9369 High Similarity NPC291903
0.9364 High Similarity NPC238935
0.9364 High Similarity NPC475208
0.9358 High Similarity NPC31839
0.9316 High Similarity NPC470475
0.9286 High Similarity NPC473824
0.9286 High Similarity NPC300419
0.9286 High Similarity NPC475119
0.9279 High Similarity NPC475486
0.9279 High Similarity NPC475633
0.9279 High Similarity NPC164389
0.9273 High Similarity NPC256798
0.9273 High Similarity NPC128925
0.9273 High Similarity NPC48249
0.9266 High Similarity NPC127056
0.9266 High Similarity NPC475296
0.9266 High Similarity NPC29069
0.9266 High Similarity NPC279554
0.9266 High Similarity NPC474589
0.9266 High Similarity NPC90856
0.9266 High Similarity NPC174679
0.9266 High Similarity NPC242611
0.9266 High Similarity NPC270667
0.9266 High Similarity NPC59804
0.9266 High Similarity NPC164194
0.9266 High Similarity NPC136877
0.9266 High Similarity NPC56713
0.9237 High Similarity NPC477196
0.9204 High Similarity NPC105800
0.9204 High Similarity NPC232237
0.9196 High Similarity NPC51465
0.9196 High Similarity NPC476992
0.9196 High Similarity NPC75287
0.9196 High Similarity NPC305267
0.9196 High Similarity NPC288205
0.9196 High Similarity NPC26626
0.9189 High Similarity NPC47063
0.9189 High Similarity NPC138334
0.9189 High Similarity NPC189884
0.9189 High Similarity NPC204458
0.9182 High Similarity NPC211798
0.9182 High Similarity NPC191763
0.9182 High Similarity NPC473481
0.9182 High Similarity NPC235841
0.9182 High Similarity NPC297208
0.9182 High Similarity NPC179434
0.9182 High Similarity NPC108748
0.9182 High Similarity NPC30397
0.9182 High Similarity NPC164419
0.9174 High Similarity NPC306746
0.9174 High Similarity NPC167383
0.9174 High Similarity NPC57362
0.9174 High Similarity NPC237503
0.9174 High Similarity NPC204407
0.916 High Similarity NPC477197
0.9153 High Similarity NPC477075
0.9153 High Similarity NPC329923
0.9153 High Similarity NPC477192
0.9153 High Similarity NPC477191
0.9153 High Similarity NPC475281
0.9153 High Similarity NPC477078
0.9153 High Similarity NPC470476
0.9153 High Similarity NPC477194
0.9153 High Similarity NPC477193
0.9123 High Similarity NPC135849
0.9123 High Similarity NPC51564
0.9123 High Similarity NPC25663
0.9123 High Similarity NPC207738
0.9115 High Similarity NPC220160
0.9115 High Similarity NPC309223
0.9115 High Similarity NPC102505
0.9115 High Similarity NPC104137
0.9115 High Similarity NPC33012
0.9115 High Similarity NPC123522
0.9115 High Similarity NPC323359
0.9115 High Similarity NPC69811
0.9115 High Similarity NPC475514
0.9115 High Similarity NPC85154
0.9115 High Similarity NPC191827
0.9115 High Similarity NPC470876
0.9115 High Similarity NPC473452
0.9115 High Similarity NPC8524
0.9115 High Similarity NPC475209
0.9115 High Similarity NPC286457
0.9099 High Similarity NPC324875
0.9099 High Similarity NPC139894
0.9099 High Similarity NPC475516
0.9099 High Similarity NPC101744
0.9099 High Similarity NPC104400
0.9099 High Similarity NPC104071
0.9099 High Similarity NPC46388
0.9099 High Similarity NPC257468
0.9099 High Similarity NPC469946
0.9099 High Similarity NPC471383
0.9099 High Similarity NPC473383
0.9099 High Similarity NPC116794
0.9099 High Similarity NPC109079
0.9099 High Similarity NPC37739
0.9099 High Similarity NPC473373
0.9099 High Similarity NPC79718
0.9099 High Similarity NPC292677
0.9099 High Similarity NPC276093
0.9099 High Similarity NPC475504
0.9099 High Similarity NPC100383
0.9099 High Similarity NPC102439
0.9099 High Similarity NPC10320
0.9099 High Similarity NPC139044
0.9091 High Similarity NPC476883
0.9091 High Similarity NPC476880
0.9091 High Similarity NPC476882
0.9091 High Similarity NPC199457
0.9091 High Similarity NPC269095

  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 NPC11551 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
0.9646 High Similarity NPD8328 Phase 3
0.9636 High Similarity NPD8295 Clinical (unspecified phase)
0.8496 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.8226 Intermediate Similarity NPD7736 Approved
0.8 Intermediate Similarity NPD8293 Discontinued
0.7899 Intermediate Similarity NPD8133 Approved
0.7886 Intermediate Similarity NPD8517 Approved
0.7886 Intermediate Similarity NPD8513 Phase 3
0.7886 Intermediate Similarity NPD8515 Approved
0.7886 Intermediate Similarity NPD8516 Approved
0.7874 Intermediate Similarity NPD7319 Approved
0.7823 Intermediate Similarity NPD6370 Approved
0.7778 Intermediate Similarity NPD7507 Approved
0.7698 Intermediate Similarity NPD7492 Approved
0.7692 Intermediate Similarity NPD6412 Phase 2
0.7661 Intermediate Similarity NPD6059 Approved
0.7661 Intermediate Similarity NPD6054 Approved
0.7661 Intermediate Similarity NPD6319 Approved
0.7638 Intermediate Similarity NPD6616 Approved
0.7627 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7627 Intermediate Similarity NPD6686 Approved
0.7611 Intermediate Similarity NPD7902 Approved
0.7578 Intermediate Similarity NPD7078 Approved
0.7521 Intermediate Similarity NPD8297 Approved
0.7521 Intermediate Similarity NPD6882 Approved
0.752 Intermediate Similarity NPD8294 Approved
0.752 Intermediate Similarity NPD8377 Approved
0.75 Intermediate Similarity NPD7748 Approved
0.746 Intermediate Similarity NPD8335 Approved
0.746 Intermediate Similarity NPD8379 Approved
0.746 Intermediate Similarity NPD8378 Approved
0.746 Intermediate Similarity NPD6015 Approved
0.746 Intermediate Similarity NPD6016 Approved
0.746 Intermediate Similarity NPD8296 Approved
0.746 Intermediate Similarity NPD8033 Approved
0.746 Intermediate Similarity NPD8380 Approved
0.7419 Intermediate Similarity NPD6009 Approved
0.7417 Intermediate Similarity NPD6372 Approved
0.7417 Intermediate Similarity NPD6373 Approved
0.7402 Intermediate Similarity NPD5988 Approved
0.7345 Intermediate Similarity NPD7900 Approved
0.7345 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7321 Intermediate Similarity NPD7515 Phase 2
0.7311 Intermediate Similarity NPD7128 Approved
0.7311 Intermediate Similarity NPD5739 Approved
0.7311 Intermediate Similarity NPD6675 Approved
0.7311 Intermediate Similarity NPD6402 Approved
0.7295 Intermediate Similarity NPD6649 Approved
0.7295 Intermediate Similarity NPD6650 Approved
0.7227 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD7327 Approved
0.7222 Intermediate Similarity NPD7328 Approved
0.719 Intermediate Similarity NPD7320 Approved
0.719 Intermediate Similarity NPD6881 Approved
0.719 Intermediate Similarity NPD6899 Approved
0.7177 Intermediate Similarity NPD4632 Approved
0.7165 Intermediate Similarity NPD7516 Approved
0.7154 Intermediate Similarity NPD8413 Clinical (unspecified phase)
0.7154 Intermediate Similarity NPD8130 Phase 1
0.7121 Intermediate Similarity NPD6033 Approved
0.7107 Intermediate Similarity NPD5697 Approved
0.7107 Intermediate Similarity NPD5701 Approved
0.7073 Intermediate Similarity NPD7102 Approved
0.7073 Intermediate Similarity NPD6883 Approved
0.7073 Intermediate Similarity NPD7290 Approved
0.7054 Intermediate Similarity NPD6921 Approved
0.7054 Intermediate Similarity NPD7503 Approved
0.7045 Intermediate Similarity NPD8074 Phase 3
0.7018 Intermediate Similarity NPD6411 Approved
0.7018 Intermediate Similarity NPD8034 Phase 2
0.7018 Intermediate Similarity NPD8035 Phase 2
0.7016 Intermediate Similarity NPD6869 Approved
0.7016 Intermediate Similarity NPD6847 Approved
0.7016 Intermediate Similarity NPD6617 Approved
0.6992 Remote Similarity NPD6014 Approved
0.6992 Remote Similarity NPD6013 Approved
0.6992 Remote Similarity NPD6012 Approved
0.6947 Remote Similarity NPD7604 Phase 2
0.6935 Remote Similarity NPD4634 Approved
0.6923 Remote Similarity NPD5983 Phase 2
0.6911 Remote Similarity NPD6011 Approved
0.688 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6875 Remote Similarity NPD7115 Discovery
0.6842 Remote Similarity NPD6336 Discontinued
0.6842 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6842 Remote Similarity NPD6101 Approved
0.681 Remote Similarity NPD6399 Phase 3
0.6807 Remote Similarity NPD7638 Approved
0.675 Remote Similarity NPD7640 Approved
0.675 Remote Similarity NPD7639 Approved
0.6724 Remote Similarity NPD7983 Approved
0.6723 Remote Similarity NPD6084 Phase 2
0.6723 Remote Similarity NPD4755 Approved
0.6723 Remote Similarity NPD6083 Phase 2
0.672 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6697 Remote Similarity NPD7645 Phase 2
0.6692 Remote Similarity NPD6067 Discontinued
0.6667 Remote Similarity NPD6274 Approved
0.6667 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5778 Approved
0.6667 Remote Similarity NPD8274 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4225 Approved
0.6667 Remote Similarity NPD5779 Approved
0.6641 Remote Similarity NPD7101 Approved
0.6641 Remote Similarity NPD7100 Approved
0.6639 Remote Similarity NPD4697 Phase 3
0.6637 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6617 Remote Similarity NPD8080 Discontinued
0.6613 Remote Similarity NPD6008 Approved
0.6612 Remote Similarity NPD4700 Approved
0.6612 Remote Similarity NPD5286 Approved
0.6612 Remote Similarity NPD4696 Approved
0.6612 Remote Similarity NPD5285 Approved
0.6565 Remote Similarity NPD6335 Approved
0.6552 Remote Similarity NPD5328 Approved
0.6541 Remote Similarity NPD6909 Approved
0.6541 Remote Similarity NPD6908 Approved
0.6538 Remote Similarity NPD6868 Approved
0.6529 Remote Similarity NPD5696 Approved
0.6525 Remote Similarity NPD8171 Discontinued
0.6525 Remote Similarity NPD8387 Clinical (unspecified phase)
0.6522 Remote Similarity NPD3573 Approved
0.6519 Remote Similarity NPD8299 Approved
0.6519 Remote Similarity NPD8342 Approved
0.6519 Remote Similarity NPD8340 Approved
0.6519 Remote Similarity NPD8341 Approved
0.6504 Remote Similarity NPD5224 Approved
0.6504 Remote Similarity NPD5225 Approved
0.6504 Remote Similarity NPD5211 Phase 2
0.6504 Remote Similarity NPD4633 Approved
0.6504 Remote Similarity NPD5226 Approved
0.65 Remote Similarity NPD5220 Clinical (unspecified phase)
0.65 Remote Similarity NPD5222 Approved
0.65 Remote Similarity NPD5221 Approved
0.6489 Remote Similarity NPD6317 Approved
0.6489 Remote Similarity NPD8137 Clinical (unspecified phase)
0.648 Remote Similarity NPD4768 Approved
0.648 Remote Similarity NPD4767 Approved
0.6471 Remote Similarity NPD8451 Approved
0.6466 Remote Similarity NPD6672 Approved
0.6466 Remote Similarity NPD5737 Approved
0.6454 Remote Similarity NPD8415 Approved
0.6452 Remote Similarity NPD5175 Approved
0.6452 Remote Similarity NPD5174 Approved
0.6446 Remote Similarity NPD5173 Approved
0.6441 Remote Similarity NPD6079 Approved
0.6439 Remote Similarity NPD6314 Approved
0.6439 Remote Similarity NPD6313 Approved
0.6435 Remote Similarity NPD3618 Phase 1
0.6429 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6423 Remote Similarity NPD5223 Approved
0.6423 Remote Similarity NPD8448 Approved
0.6417 Remote Similarity NPD5695 Phase 3
0.641 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6403 Remote Similarity NPD8391 Approved
0.6403 Remote Similarity NPD8390 Approved
0.6403 Remote Similarity NPD5956 Approved
0.6403 Remote Similarity NPD8392 Approved
0.64 Remote Similarity NPD5141 Approved
0.6378 Remote Similarity NPD4729 Approved
0.6378 Remote Similarity NPD4730 Approved
0.6377 Remote Similarity NPD8337 Approved
0.6377 Remote Similarity NPD8336 Approved
0.6364 Remote Similarity NPD7839 Suspended
0.6364 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6356 Remote Similarity NPD6698 Approved
0.6356 Remote Similarity NPD46 Approved
0.6325 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6324 Remote Similarity NPD7829 Approved
0.6324 Remote Similarity NPD7830 Approved
0.632 Remote Similarity NPD4754 Approved
0.6319 Remote Similarity NPD7799 Discontinued
0.6316 Remote Similarity NPD3669 Approved
0.6316 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6299 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6296 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6283 Remote Similarity NPD1779 Approved
0.6283 Remote Similarity NPD1780 Approved
0.6279 Remote Similarity NPD5250 Approved
0.6279 Remote Similarity NPD5251 Approved
0.6279 Remote Similarity NPD5248 Approved
0.6279 Remote Similarity NPD5249 Phase 3
0.6279 Remote Similarity NPD5247 Approved
0.6261 Remote Similarity NPD4786 Approved
0.626 Remote Similarity NPD8029 Clinical (unspecified phase)
0.625 Remote Similarity NPD7329 Approved
0.625 Remote Similarity NPD5128 Approved
0.6241 Remote Similarity NPD7260 Phase 2
0.624 Remote Similarity NPD7632 Discontinued
0.6228 Remote Similarity NPD3667 Approved
0.6207 Remote Similarity NPD6333 Approved
0.6207 Remote Similarity NPD6334 Approved
0.6198 Remote Similarity NPD5282 Discontinued
0.6197 Remote Similarity NPD8338 Approved
0.6197 Remote Similarity NPD8449 Approved
0.6194 Remote Similarity NPD7641 Discontinued
0.6176 Remote Similarity NPD8444 Approved
0.6165 Remote Similarity NPD6940 Discontinued
0.6154 Remote Similarity NPD7521 Approved
0.6154 Remote Similarity NPD7334 Approved

  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