Structure

Physi-Chem Properties

Molecular Weight:  454.34
Volume:  503.115
LogP:  5.536
LogD:  4.967
LogS:  -4.796
# Rotatable Bonds:  1
TPSA:  57.53
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  5
# Heavy Atoms:  3

MedChem Properties

QED Drug-Likeness Score:  0.419
Synthetic Accessibility Score:  4.955
Fsp3:  0.833
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Rejected
GSK Rule:  Rejected
BMS Rule:  0
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.472
MDCK Permeability:  8.797799637250137e-06
Pgp-inhibitor:  0.003
Pgp-substrate:  0.0
Human Intestinal Absorption (HIA):  0.004
20% Bioavailability (F20%):  0.747
30% Bioavailability (F30%):  0.312

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.5
Plasma Protein Binding (PPB):  95.23111724853516%
Volume Distribution (VD):  0.715
Pgp-substrate:  6.377203941345215%

ADMET: Metabolism

CYP1A2-inhibitor:  0.016
CYP1A2-substrate:  0.459
CYP2C19-inhibitor:  0.016
CYP2C19-substrate:  0.841
CYP2C9-inhibitor:  0.197
CYP2C9-substrate:  0.249
CYP2D6-inhibitor:  0.01
CYP2D6-substrate:  0.143
CYP3A4-inhibitor:  0.388
CYP3A4-substrate:  0.257

ADMET: Excretion

Clearance (CL):  3.042
Half-life (T1/2):  0.036

ADMET: Toxicity

hERG Blockers:  0.003
Human Hepatotoxicity (H-HT):  0.274
Drug-inuced Liver Injury (DILI):  0.021
AMES Toxicity:  0.003
Rat Oral Acute Toxicity:  0.962
Maximum Recommended Daily Dose:  0.972
Skin Sensitization:  0.159
Carcinogencity:  0.094
Eye Corrosion:  0.786
Eye Irritation:  0.483
Respiratory Toxicity:  0.989

Download Data

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

  Natural Product: NPC293564

Natural Product ID:  NPC293564
Common Name*:   3Beta-Hydroxyrus-12,19(29)-Dien-28-Oic Acid
IUPAC Name:   (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Synonyms:  
Standard InCHIKey:  VPMTUSRUIJFRMW-XCYSCKFXSA-N
Standard InCHI:  InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18,21-24,31H,2,9-17H2,1,3-7H3,(H,32,33)/t18-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
SMILES:  C=C1[C@H](C)CC[C@]2([C@@H]1C1=CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL517522
PubChem CID:   21670092
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000259] Prenol lipids
        • [CHEMONTID:0001553] Triterpenoids

*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
NPO928 Baeckea gunniana Species Myrtaceae Eukaryota n.a. n.a. n.a. PMID[10654412]

☑ 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
NPT2216 Individual Protein DNA polymerase beta Rattus norvegicus IC50 = 5300.0 nM PMID[488888]
NPT2216 Individual Protein DNA polymerase beta Rattus norvegicus IC50 = 3200.0 nM PMID[488888]
NPT2216 Individual Protein DNA polymerase beta Rattus norvegicus Inhibition = 80.0 % PMID[488888]
NPT2216 Individual Protein DNA polymerase beta Rattus norvegicus Inhibition = 65.0 % PMID[488888]

☑ 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 NPC293564 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 NPC98442
1.0 High Similarity NPC307426
1.0 High Similarity NPC130577
1.0 High Similarity NPC102683
1.0 High Similarity NPC68160
1.0 High Similarity NPC88716
1.0 High Similarity NPC142415
1.0 High Similarity NPC242468
1.0 High Similarity NPC171203
1.0 High Similarity NPC51700
1.0 High Similarity NPC18064
0.9878 High Similarity NPC52169
0.9878 High Similarity NPC40552
0.9878 High Similarity NPC473242
0.9878 High Similarity NPC181225
0.9878 High Similarity NPC474512
0.9878 High Similarity NPC17733
0.9878 High Similarity NPC246708
0.9878 High Similarity NPC470629
0.9878 High Similarity NPC290690
0.9878 High Similarity NPC182797
0.9877 High Similarity NPC72638
0.9759 High Similarity NPC225585
0.9759 High Similarity NPC293048
0.9759 High Similarity NPC270768
0.9759 High Similarity NPC143232
0.9759 High Similarity NPC234346
0.9759 High Similarity NPC64872
0.9759 High Similarity NPC25906
0.9759 High Similarity NPC290972
0.9759 High Similarity NPC198664
0.9759 High Similarity NPC274330
0.9759 High Similarity NPC161751
0.9759 High Similarity NPC130520
0.9759 High Similarity NPC59263
0.9759 High Similarity NPC121798
0.9759 High Similarity NPC263393
0.9759 High Similarity NPC127689
0.9759 High Similarity NPC474972
0.9759 High Similarity NPC61543
0.9759 High Similarity NPC470588
0.9759 High Similarity NPC95246
0.9643 High Similarity NPC210037
0.9643 High Similarity NPC290614
0.9643 High Similarity NPC291028
0.9643 High Similarity NPC130278
0.9643 High Similarity NPC126369
0.9643 High Similarity NPC120968
0.9643 High Similarity NPC111110
0.9643 High Similarity NPC86372
0.9643 High Similarity NPC273621
0.9643 High Similarity NPC227467
0.9643 High Similarity NPC172361
0.9643 High Similarity NPC18872
0.9643 High Similarity NPC477872
0.9643 High Similarity NPC7260
0.9643 High Similarity NPC470589
0.9529 High Similarity NPC52021
0.9529 High Similarity NPC145067
0.9529 High Similarity NPC472149
0.9529 High Similarity NPC324341
0.9529 High Similarity NPC233455
0.9529 High Similarity NPC306541
0.9529 High Similarity NPC966
0.9529 High Similarity NPC474525
0.9529 High Similarity NPC187722
0.9529 High Similarity NPC228784
0.9529 High Similarity NPC105189
0.9529 High Similarity NPC65120
0.9529 High Similarity NPC158030
0.9529 High Similarity NPC71074
0.9529 High Similarity NPC288833
0.9529 High Similarity NPC235884
0.9529 High Similarity NPC84319
0.9529 High Similarity NPC282616
0.9529 High Similarity NPC155120
0.9529 High Similarity NPC4036
0.9529 High Similarity NPC25299
0.9529 High Similarity NPC300351
0.9524 High Similarity NPC474686
0.9518 High Similarity NPC71507
0.9512 High Similarity NPC133954
0.9419 High Similarity NPC86368
0.9419 High Similarity NPC63118
0.9419 High Similarity NPC275809
0.9419 High Similarity NPC118519
0.9419 High Similarity NPC474436
0.9419 High Similarity NPC74855
0.9419 High Similarity NPC202728
0.9419 High Similarity NPC272075
0.9419 High Similarity NPC214756
0.9419 High Similarity NPC229281
0.9419 High Similarity NPC307335
0.9419 High Similarity NPC49776
0.9419 High Similarity NPC298554
0.9419 High Similarity NPC136313
0.9419 High Similarity NPC295643
0.9419 High Similarity NPC158059
0.9412 High Similarity NPC46441
0.9412 High Similarity NPC193750
0.9412 High Similarity NPC120840
0.9412 High Similarity NPC113989
0.9412 High Similarity NPC474728
0.9412 High Similarity NPC49320
0.9398 High Similarity NPC475862
0.9398 High Similarity NPC477579
0.9398 High Similarity NPC235341
0.9398 High Similarity NPC95594
0.9398 High Similarity NPC74363
0.9398 High Similarity NPC213412
0.939 High Similarity NPC171789
0.931 High Similarity NPC145667
0.931 High Similarity NPC32407
0.931 High Similarity NPC191412
0.931 High Similarity NPC222047
0.931 High Similarity NPC299996
0.931 High Similarity NPC231063
0.931 High Similarity NPC88116
0.931 High Similarity NPC474529
0.931 High Similarity NPC91010
0.931 High Similarity NPC282395
0.931 High Similarity NPC114159
0.931 High Similarity NPC20235
0.931 High Similarity NPC263548
0.931 High Similarity NPC159365
0.931 High Similarity NPC209868
0.931 High Similarity NPC6818
0.9302 High Similarity NPC38754
0.9302 High Similarity NPC6255
0.9302 High Similarity NPC470590
0.9302 High Similarity NPC60755
0.9302 High Similarity NPC77099
0.9302 High Similarity NPC475708
0.9302 High Similarity NPC285184
0.9302 High Similarity NPC471588
0.9302 High Similarity NPC301244
0.9294 High Similarity NPC30522
0.9286 High Similarity NPC73064
0.9205 High Similarity NPC139570
0.9205 High Similarity NPC148523
0.9205 High Similarity NPC474727
0.9205 High Similarity NPC198245
0.9205 High Similarity NPC96916
0.9205 High Similarity NPC473240
0.9195 High Similarity NPC133579
0.9195 High Similarity NPC474806
0.9195 High Similarity NPC118490
0.9167 High Similarity NPC9892
0.9167 High Similarity NPC329943
0.9167 High Similarity NPC325594
0.9167 High Similarity NPC73038
0.9167 High Similarity NPC91525
0.9167 High Similarity NPC10005
0.9157 High Similarity NPC180834
0.9101 High Similarity NPC307282
0.9101 High Similarity NPC132824
0.9101 High Similarity NPC173744
0.9101 High Similarity NPC305464
0.9101 High Similarity NPC98874
0.9101 High Similarity NPC230151
0.9101 High Similarity NPC25848
0.9101 High Similarity NPC204961
0.9101 High Similarity NPC476327
0.9101 High Similarity NPC157113
0.9101 High Similarity NPC19376
0.9101 High Similarity NPC476318
0.9101 High Similarity NPC207922
0.9101 High Similarity NPC73004
0.9101 High Similarity NPC62516
0.9101 High Similarity NPC201657
0.9101 High Similarity NPC259733
0.9101 High Similarity NPC327179
0.9101 High Similarity NPC158371
0.9101 High Similarity NPC116457
0.9091 High Similarity NPC78580
0.9091 High Similarity NPC23621
0.9091 High Similarity NPC80365
0.9091 High Similarity NPC60692
0.9091 High Similarity NPC188102
0.9091 High Similarity NPC184006
0.9091 High Similarity NPC87095
0.9091 High Similarity NPC296164
0.9091 High Similarity NPC74751
0.907 High Similarity NPC69627
0.907 High Similarity NPC281524
0.9059 High Similarity NPC173089
0.9059 High Similarity NPC46912
0.9059 High Similarity NPC474684
0.9059 High Similarity NPC142361
0.9059 High Similarity NPC162107
0.9059 High Similarity NPC158141
0.9048 High Similarity NPC191965
0.9024 High Similarity NPC274050
0.9024 High Similarity NPC162632
0.9024 High Similarity NPC3915
0.9024 High Similarity NPC267691
0.9024 High Similarity NPC263272
0.9024 High Similarity NPC473420
0.9012 High Similarity NPC16394
0.9 High Similarity NPC476879

  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 NPC293564 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
0.9529 High Similarity NPD7515 Phase 2
0.9091 High Similarity NPD7748 Approved
0.8824 High Similarity NPD7520 Clinical (unspecified phase)
0.8791 High Similarity NPD7902 Approved
0.8554 High Similarity NPD7645 Phase 2
0.8462 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.8462 Intermediate Similarity NPD7900 Approved
0.8295 Intermediate Similarity NPD3618 Phase 1
0.8276 Intermediate Similarity NPD4786 Approved
0.8256 Intermediate Similarity NPD3667 Approved
0.8222 Intermediate Similarity NPD5328 Approved
0.8043 Intermediate Similarity NPD8035 Phase 2
0.8043 Intermediate Similarity NPD6079 Approved
0.8043 Intermediate Similarity NPD8034 Phase 2
0.7957 Intermediate Similarity NPD6399 Phase 3
0.7912 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7865 Intermediate Similarity NPD3133 Approved
0.7865 Intermediate Similarity NPD3666 Approved
0.7865 Intermediate Similarity NPD3665 Phase 1
0.7826 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7766 Intermediate Similarity NPD4202 Approved
0.7732 Intermediate Similarity NPD7638 Approved
0.7692 Intermediate Similarity NPD5330 Approved
0.7692 Intermediate Similarity NPD6684 Approved
0.7692 Intermediate Similarity NPD7146 Approved
0.7692 Intermediate Similarity NPD6409 Approved
0.7692 Intermediate Similarity NPD7521 Approved
0.7692 Intermediate Similarity NPD7334 Approved
0.7653 Intermediate Similarity NPD7640 Approved
0.7653 Intermediate Similarity NPD7639 Approved
0.7624 Intermediate Similarity NPD5739 Approved
0.7624 Intermediate Similarity NPD7128 Approved
0.7624 Intermediate Similarity NPD6675 Approved
0.7624 Intermediate Similarity NPD6402 Approved
0.7614 Intermediate Similarity NPD7525 Registered
0.7609 Intermediate Similarity NPD3573 Approved
0.7558 Intermediate Similarity NPD6117 Approved
0.7529 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7527 Intermediate Similarity NPD6903 Approved
0.7526 Intermediate Similarity NPD4697 Phase 3
0.7526 Intermediate Similarity NPD5221 Approved
0.7526 Intermediate Similarity NPD5222 Approved
0.7526 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7476 Intermediate Similarity NPD6881 Approved
0.7476 Intermediate Similarity NPD6899 Approved
0.7476 Intermediate Similarity NPD7320 Approved
0.7474 Intermediate Similarity NPD6411 Approved
0.7473 Intermediate Similarity NPD3668 Phase 3
0.7471 Intermediate Similarity NPD6116 Phase 1
0.7449 Intermediate Similarity NPD6084 Phase 2
0.7449 Intermediate Similarity NPD5173 Approved
0.7449 Intermediate Similarity NPD6083 Phase 2
0.7449 Intermediate Similarity NPD4755 Approved
0.7442 Intermediate Similarity NPD7339 Approved
0.7442 Intermediate Similarity NPD6942 Approved
0.7404 Intermediate Similarity NPD6372 Approved
0.7404 Intermediate Similarity NPD6373 Approved
0.7386 Intermediate Similarity NPD6115 Approved
0.7386 Intermediate Similarity NPD6118 Approved
0.7386 Intermediate Similarity NPD6114 Approved
0.7386 Intermediate Similarity NPD6697 Approved
0.7379 Intermediate Similarity NPD5701 Approved
0.7379 Intermediate Similarity NPD5697 Approved
0.7356 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.7347 Intermediate Similarity NPD7614 Phase 1
0.734 Intermediate Similarity NPD6672 Approved
0.734 Intermediate Similarity NPD5737 Approved
0.7333 Intermediate Similarity NPD7290 Approved
0.7333 Intermediate Similarity NPD7102 Approved
0.7333 Intermediate Similarity NPD6883 Approved
0.7312 Intermediate Similarity NPD5279 Phase 3
0.7308 Intermediate Similarity NPD6011 Approved
0.73 Intermediate Similarity NPD5286 Approved
0.73 Intermediate Similarity NPD4700 Approved
0.73 Intermediate Similarity NPD4696 Approved
0.73 Intermediate Similarity NPD5285 Approved
0.7264 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7264 Intermediate Similarity NPD6650 Approved
0.7264 Intermediate Similarity NPD6869 Approved
0.7264 Intermediate Similarity NPD6649 Approved
0.7264 Intermediate Similarity NPD6847 Approved
0.7264 Intermediate Similarity NPD8130 Phase 1
0.7264 Intermediate Similarity NPD6617 Approved
0.7263 Intermediate Similarity NPD4753 Phase 2
0.7263 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7263 Intermediate Similarity NPD6101 Approved
0.7253 Intermediate Similarity NPD4223 Phase 3
0.7253 Intermediate Similarity NPD4221 Approved
0.7238 Intermediate Similarity NPD6014 Approved
0.7238 Intermediate Similarity NPD6013 Approved
0.7238 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7238 Intermediate Similarity NPD6012 Approved
0.7228 Intermediate Similarity NPD5223 Approved
0.7222 Intermediate Similarity NPD4695 Discontinued
0.7204 Intermediate Similarity NPD5329 Approved
0.7196 Intermediate Similarity NPD8297 Approved
0.7196 Intermediate Similarity NPD6882 Approved
0.7174 Intermediate Similarity NPD4788 Approved
0.7168 Intermediate Similarity NPD8328 Phase 3
0.7157 Intermediate Similarity NPD5225 Approved
0.7157 Intermediate Similarity NPD5224 Approved
0.7157 Intermediate Similarity NPD5211 Phase 2
0.7157 Intermediate Similarity NPD4633 Approved
0.7157 Intermediate Similarity NPD5226 Approved
0.7128 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7128 Intermediate Similarity NPD6098 Approved
0.7097 Intermediate Similarity NPD4197 Approved
0.7093 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.7093 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.7091 Intermediate Similarity NPD7115 Discovery
0.7091 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7087 Intermediate Similarity NPD4754 Approved
0.7087 Intermediate Similarity NPD5175 Approved
0.7087 Intermediate Similarity NPD5174 Approved
0.7071 Intermediate Similarity NPD5695 Phase 3
0.7071 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD3699 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD3700 Clinical (unspecified phase)
0.703 Intermediate Similarity NPD5696 Approved
0.7019 Intermediate Similarity NPD5141 Approved
0.7 Intermediate Similarity NPD7732 Phase 3
0.7 Intermediate Similarity NPD3617 Approved
0.7 Intermediate Similarity NPD6868 Approved
0.699 Remote Similarity NPD7632 Discontinued
0.6972 Remote Similarity NPD4632 Approved
0.6952 Remote Similarity NPD4767 Approved
0.6952 Remote Similarity NPD4768 Approved
0.6947 Remote Similarity NPD4623 Approved
0.6947 Remote Similarity NPD4693 Phase 3
0.6947 Remote Similarity NPD4138 Approved
0.6947 Remote Similarity NPD4519 Discontinued
0.6947 Remote Similarity NPD4689 Approved
0.6947 Remote Similarity NPD4690 Approved
0.6947 Remote Similarity NPD5205 Approved
0.6947 Remote Similarity NPD4688 Approved
0.6939 Remote Similarity NPD5281 Approved
0.6939 Remote Similarity NPD5284 Approved
0.6907 Remote Similarity NPD6673 Approved
0.6907 Remote Similarity NPD6080 Approved
0.6907 Remote Similarity NPD6904 Approved
0.69 Remote Similarity NPD5210 Approved
0.69 Remote Similarity NPD4629 Approved
0.6887 Remote Similarity NPD6412 Phase 2
0.6882 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6875 Remote Similarity NPD6335 Approved
0.6869 Remote Similarity NPD5778 Approved
0.6869 Remote Similarity NPD5779 Approved
0.6863 Remote Similarity NPD4225 Approved
0.6854 Remote Similarity NPD3703 Phase 2
0.6847 Remote Similarity NPD6274 Approved
0.6842 Remote Similarity NPD1694 Approved
0.6822 Remote Similarity NPD5168 Approved
0.6822 Remote Similarity NPD4729 Approved
0.6822 Remote Similarity NPD5128 Approved
0.6822 Remote Similarity NPD4730 Approved
0.6814 Remote Similarity NPD7101 Approved
0.6814 Remote Similarity NPD7100 Approved
0.6813 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6804 Remote Similarity NPD5208 Approved
0.68 Remote Similarity NPD6001 Approved
0.6792 Remote Similarity NPD6008 Approved
0.6786 Remote Similarity NPD6009 Approved
0.6786 Remote Similarity NPD6317 Approved
0.6782 Remote Similarity NPD4244 Approved
0.6782 Remote Similarity NPD4245 Approved
0.6771 Remote Similarity NPD5690 Phase 2
0.6771 Remote Similarity NPD5280 Approved
0.6771 Remote Similarity NPD4694 Approved
0.6759 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6742 Remote Similarity NPD6926 Approved
0.6742 Remote Similarity NPD6924 Approved
0.6726 Remote Similarity NPD6313 Approved
0.6726 Remote Similarity NPD6314 Approved
0.6706 Remote Similarity NPD4224 Phase 2
0.6705 Remote Similarity NPD4243 Approved
0.6697 Remote Similarity NPD5251 Approved
0.6697 Remote Similarity NPD5248 Approved
0.6697 Remote Similarity NPD5249 Phase 3
0.6697 Remote Similarity NPD4634 Approved
0.6697 Remote Similarity NPD5247 Approved
0.6697 Remote Similarity NPD5250 Approved
0.6697 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6697 Remote Similarity NPD5135 Approved
0.6697 Remote Similarity NPD5169 Approved
0.6696 Remote Similarity NPD6909 Approved
0.6696 Remote Similarity NPD6908 Approved
0.6667 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6686 Approved
0.6667 Remote Similarity NPD4137 Phase 3
0.6667 Remote Similarity NPD8133 Approved
0.6667 Remote Similarity NPD3698 Phase 2
0.6667 Remote Similarity NPD8264 Approved
0.6639 Remote Similarity NPD7736 Approved
0.6636 Remote Similarity NPD5216 Approved
0.6636 Remote Similarity NPD5217 Approved
0.6636 Remote Similarity NPD5127 Approved
0.6636 Remote Similarity NPD5215 Approved
0.661 Remote Similarity NPD7507 Approved
0.6609 Remote Similarity NPD6319 Approved
0.66 Remote Similarity NPD5693 Phase 1

  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