Structure

Physi-Chem Properties

Molecular Weight:  838.32
Volume:  842.452
LogP:  5.356
LogD:  2.77
LogS:  -4.156
# Rotatable Bonds:  16
TPSA:  187.26
# H-Bond Aceptor:  14
# H-Bond Donor:  1
# Rings:  7
# Heavy Atoms:  14

MedChem Properties

QED Drug-Likeness Score:  0.148
Synthetic Accessibility Score:  5.303
Fsp3:  0.447
Lipinski Rule-of-5:  Rejected
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:  -5.379
MDCK Permeability:  6.945986388018355e-05
Pgp-inhibitor:  1.0
Pgp-substrate:  0.823
Human Intestinal Absorption (HIA):  0.087
20% Bioavailability (F20%):  0.989
30% Bioavailability (F30%):  0.992

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.029
Plasma Protein Binding (PPB):  90.66114044189453%
Volume Distribution (VD):  2.369
Pgp-substrate:  6.826206207275391%

ADMET: Metabolism

CYP1A2-inhibitor:  0.022
CYP1A2-substrate:  0.017
CYP2C19-inhibitor:  0.115
CYP2C19-substrate:  0.058
CYP2C9-inhibitor:  0.721
CYP2C9-substrate:  0.042
CYP2D6-inhibitor:  0.316
CYP2D6-substrate:  0.025
CYP3A4-inhibitor:  0.442
CYP3A4-substrate:  0.593

ADMET: Excretion

Clearance (CL):  5.752
Half-life (T1/2):  0.065

ADMET: Toxicity

hERG Blockers:  0.494
Human Hepatotoxicity (H-HT):  0.973
Drug-inuced Liver Injury (DILI):  0.981
AMES Toxicity:  0.023
Rat Oral Acute Toxicity:  0.29
Maximum Recommended Daily Dose:  0.047
Skin Sensitization:  0.078
Carcinogencity:  0.039
Eye Corrosion:  0.003
Eye Irritation:  0.014
Respiratory Toxicity:  0.932

Download Data

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

  Natural Product: NPC31829

Natural Product ID:  NPC31829
Common Name*:   Taxchinin C
IUPAC Name:   n.a.
Synonyms:   Taxchinin C
Standard InCHIKey:  SKICGKCRGMFJSZ-JUKOMDMISA-N
Standard InCHI:  InChI=1S/C47H50O14/c1-26-33(56-27(2)48)24-46(44(5,6)54)36(26)37(58-41(51)30-17-11-8-12-18-30)39(59-42(52)31-19-13-9-14-20-31)45(7)34(57-28(3)49)23-35-47(25-55-35,61-29(4)50)38(45)40(46)60-43(53)32-21-15-10-16-22-32/h8-22,33-35,37-40,54H,23-25H2,1-7H3/t33-,34-,35+,37+,38-,39-,40-,45+,46-,47-/m0/s1
SMILES:  CC(=O)O[C@H]1C[C@@]2(C(=C1C)[C@@H](OC(=O)c1ccccc1)[C@@H]([C@]1([C@H]([C@@H]2OC(=O)c2ccccc2)[C@@]2(CO[C@@H]2C[C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)c1ccccc1)C(O)(C)C
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL508109
PubChem CID:   10418069
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000259] Prenol lipids
        • [CHEMONTID:0001551] Diterpenoids
          • [CHEMONTID:0000676] Taxanes and derivatives

*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
NPO24820 Taxus cuspidata Species Taxaceae Eukaryota n.a. Japan n.a. PMID[14987066]
NPO24820 Taxus cuspidata Species Taxaceae Eukaryota n.a. n.a. n.a. PMID[15844936]
NPO24820 Taxus cuspidata Species Taxaceae Eukaryota n.a. n.a. n.a. PMID[15974623]
NPO24820 Taxus cuspidata Species Taxaceae Eukaryota n.a. Japan n.a. PMID[15974623]
NPO27064 Taxus brevifolia Species Taxaceae Eukaryota n.a. n.a. n.a. PMID[1955887]
NPO27064 Taxus brevifolia Species Taxaceae Eukaryota n.a. n.a. n.a. PMID[2878063]
NPO27064 Taxus brevifolia Species Taxaceae Eukaryota n.a. n.a. n.a. PMID[7130988]
NPO27064 Taxus brevifolia Species Taxaceae Eukaryota bark n.a. n.a. PMID[7623034]
NPO27064 Taxus brevifolia Species Taxaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO24820 Taxus cuspidata Species Taxaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO24820 Taxus cuspidata Species Taxaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15125.2 Taxus wallichiana var. wallichiana Varieties Taxaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO27064 Taxus brevifolia Species Taxaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24820 Taxus cuspidata Species Taxaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO27064 Taxus brevifolia Species Taxaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO24820 Taxus cuspidata Species Taxaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27064 Taxus brevifolia Species Taxaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15125.2 Taxus wallichiana var. wallichiana Varieties Taxaceae 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
NPT2 Others Unspecified ID50 > 100.0 uM PMID[572743]

☑ 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 NPC31829 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
0.9786 High Similarity NPC48599
0.9786 High Similarity NPC209592
0.9716 High Similarity NPC473760
0.9437 High Similarity NPC125882
0.9429 High Similarity NPC266374
0.9371 High Similarity NPC20255
0.9301 High Similarity NPC311825
0.9301 High Similarity NPC92867
0.9231 High Similarity NPC95810
0.9231 High Similarity NPC25768
0.9231 High Similarity NPC472570
0.9231 High Similarity NPC57628
0.9231 High Similarity NPC70716
0.9231 High Similarity NPC472569
0.9231 High Similarity NPC125106
0.9231 High Similarity NPC472573
0.9231 High Similarity NPC188865
0.9231 High Similarity NPC34943
0.9231 High Similarity NPC95265
0.9231 High Similarity NPC11685
0.9231 High Similarity NPC163719
0.9231 High Similarity NPC476974
0.9172 High Similarity NPC281717
0.9167 High Similarity NPC29704
0.9167 High Similarity NPC473088
0.9167 High Similarity NPC158663
0.9167 High Similarity NPC177940
0.9167 High Similarity NPC171525
0.9167 High Similarity NPC469349
0.9167 High Similarity NPC96903
0.9167 High Similarity NPC472575
0.9167 High Similarity NPC472568
0.9167 High Similarity NPC200471
0.9167 High Similarity NPC470157
0.9167 High Similarity NPC70403
0.9167 High Similarity NPC470159
0.9167 High Similarity NPC472571
0.9167 High Similarity NPC184817
0.9167 High Similarity NPC472572
0.9167 High Similarity NPC471104
0.9167 High Similarity NPC476973
0.9167 High Similarity NPC174982
0.9161 High Similarity NPC163087
0.9139 High Similarity NPC476077
0.911 High Similarity NPC92293
0.911 High Similarity NPC471101
0.911 High Similarity NPC266265
0.911 High Similarity NPC301556
0.911 High Similarity NPC76103
0.911 High Similarity NPC270590
0.9103 High Similarity NPC240115
0.9103 High Similarity NPC473602
0.9097 High Similarity NPC241951
0.9097 High Similarity NPC475122
0.9097 High Similarity NPC475759
0.9097 High Similarity NPC470152
0.9091 High Similarity NPC192658
0.9085 High Similarity NPC48017
0.9085 High Similarity NPC147880
0.9085 High Similarity NPC473085
0.9085 High Similarity NPC162613
0.9085 High Similarity NPC476094
0.9085 High Similarity NPC473081
0.9085 High Similarity NPC473112
0.9085 High Similarity NPC200592
0.9085 High Similarity NPC43241
0.9085 High Similarity NPC473613
0.9085 High Similarity NPC473758
0.9085 High Similarity NPC473060
0.9085 High Similarity NPC211137
0.9085 High Similarity NPC473109
0.9085 High Similarity NPC87934
0.9085 High Similarity NPC184747
0.9085 High Similarity NPC4341
0.906 High Similarity NPC473611
0.9034 High Similarity NPC472556
0.9028 High Similarity NPC246480
0.9028 High Similarity NPC270498
0.9028 High Similarity NPC473673
0.9028 High Similarity NPC147217
0.9028 High Similarity NPC191082
0.9028 High Similarity NPC475429
0.9028 High Similarity NPC177340
0.9028 High Similarity NPC139067
0.9021 High Similarity NPC16912
0.9014 High Similarity NPC9905
0.9014 High Similarity NPC214550
0.9014 High Similarity NPC475652
0.9014 High Similarity NPC210591
0.8986 High Similarity NPC96308
0.898 High Similarity NPC476975
0.8973 High Similarity NPC474935
0.8966 High Similarity NPC51314
0.8966 High Similarity NPC67777
0.8951 High Similarity NPC97667
0.8951 High Similarity NPC90614
0.8951 High Similarity NPC171207
0.8944 High Similarity NPC283375
0.8944 High Similarity NPC183122
0.8933 High Similarity NPC132599
0.8933 High Similarity NPC473632
0.8933 High Similarity NPC469730
0.8919 High Similarity NPC473214
0.8919 High Similarity NPC470245
0.8889 High Similarity NPC291599
0.8889 High Similarity NPC41481
0.8889 High Similarity NPC27377
0.8889 High Similarity NPC97947
0.8889 High Similarity NPC224491
0.8889 High Similarity NPC118080
0.8889 High Similarity NPC472576
0.8889 High Similarity NPC87448
0.8859 High Similarity NPC470153
0.8851 High Similarity NPC473215
0.8836 High Similarity NPC470231
0.8819 High Similarity NPC275592
0.8819 High Similarity NPC100913
0.8803 High Similarity NPC472577
0.8803 High Similarity NPC195647
0.8803 High Similarity NPC66761
0.8803 High Similarity NPC17877
0.8803 High Similarity NPC291638
0.8784 High Similarity NPC327031
0.8767 High Similarity NPC95449
0.875 High Similarity NPC323001
0.875 High Similarity NPC326235
0.8732 High Similarity NPC474608
0.8716 High Similarity NPC312393
0.8707 High Similarity NPC38696
0.8699 High Similarity NPC34012
0.8693 High Similarity NPC318447
0.8693 High Similarity NPC322048
0.869 High Similarity NPC472547
0.8684 High Similarity NPC282239
0.8675 High Similarity NPC477905
0.8639 High Similarity NPC91703
0.8636 High Similarity NPC471102
0.8627 High Similarity NPC106895
0.8611 High Similarity NPC472545
0.8611 High Similarity NPC472551
0.8591 High Similarity NPC478263
0.8581 High Similarity NPC471138
0.8581 High Similarity NPC323356
0.8581 High Similarity NPC326328
0.8581 High Similarity NPC309991
0.8571 High Similarity NPC472393
0.8571 High Similarity NPC472546
0.8562 High Similarity NPC228204
0.8562 High Similarity NPC26033
0.8562 High Similarity NPC34066
0.8553 High Similarity NPC472548
0.8552 High Similarity NPC39549
0.8552 High Similarity NPC475373
0.8543 High Similarity NPC254558
0.8543 High Similarity NPC7095
0.8543 High Similarity NPC112216
0.8543 High Similarity NPC476173
0.8543 High Similarity NPC469448
0.8533 High Similarity NPC217918
0.8523 High Similarity NPC478264
0.8516 High Similarity NPC319404
0.8514 High Similarity NPC477894
0.8506 High Similarity NPC217091
0.8497 Intermediate Similarity NPC304876
0.8497 Intermediate Similarity NPC471135
0.8497 Intermediate Similarity NPC265395
0.8497 Intermediate Similarity NPC472005
0.8497 Intermediate Similarity NPC473414
0.8497 Intermediate Similarity NPC77719
0.8497 Intermediate Similarity NPC249471
0.8497 Intermediate Similarity NPC242262
0.8497 Intermediate Similarity NPC256142
0.8497 Intermediate Similarity NPC1173
0.8497 Intermediate Similarity NPC237549
0.8497 Intermediate Similarity NPC472022
0.8497 Intermediate Similarity NPC472030
0.8497 Intermediate Similarity NPC257213
0.8497 Intermediate Similarity NPC158333
0.8487 Intermediate Similarity NPC51602
0.8481 Intermediate Similarity NPC471134
0.8477 Intermediate Similarity NPC60509
0.8477 Intermediate Similarity NPC81698
0.8477 Intermediate Similarity NPC250046
0.8472 Intermediate Similarity NPC48929
0.8451 Intermediate Similarity NPC147561
0.8442 Intermediate Similarity NPC114410
0.8442 Intermediate Similarity NPC469422
0.8442 Intermediate Similarity NPC472549
0.8442 Intermediate Similarity NPC112523
0.8435 Intermediate Similarity NPC183270
0.8435 Intermediate Similarity NPC477904
0.8431 Intermediate Similarity NPC145649
0.8431 Intermediate Similarity NPC233581
0.8431 Intermediate Similarity NPC138641
0.8431 Intermediate Similarity NPC469647
0.8431 Intermediate Similarity NPC283875
0.8431 Intermediate Similarity NPC22571
0.8431 Intermediate Similarity NPC469648
0.8428 Intermediate Similarity NPC475567
0.8428 Intermediate Similarity NPC473557

  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 NPC31829 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
0.7922 Intermediate Similarity NPD7236 Approved
0.7785 Intermediate Similarity NPD7239 Suspended
0.7738 Intermediate Similarity NPD8470 Clinical (unspecified phase)
0.7679 Intermediate Similarity NPD7799 Discontinued
0.7584 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD8435 Approved
0.75 Intermediate Similarity NPD8360 Approved
0.75 Intermediate Similarity NPD8368 Discontinued
0.75 Intermediate Similarity NPD8361 Approved
0.7486 Intermediate Similarity NPD8434 Phase 2
0.7471 Intermediate Similarity NPD8407 Phase 2
0.7467 Intermediate Similarity NPD7008 Discontinued
0.7444 Intermediate Similarity NPD8485 Approved
0.7386 Intermediate Similarity NPD8424 Clinical (unspecified phase)
0.7381 Intermediate Similarity NPD8127 Discontinued
0.7349 Intermediate Similarity NPD7058 Phase 2
0.7349 Intermediate Similarity NPD7057 Phase 3
0.733 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7329 Intermediate Similarity NPD6273 Approved
0.7322 Intermediate Similarity NPD8486 Clinical (unspecified phase)
0.7267 Intermediate Similarity NPD6007 Clinical (unspecified phase)
0.7255 Intermediate Similarity NPD7961 Discontinued
0.7241 Intermediate Similarity NPD7741 Discontinued
0.719 Intermediate Similarity NPD3764 Approved
0.7126 Intermediate Similarity NPD5844 Phase 1
0.7125 Intermediate Similarity NPD8166 Discontinued
0.7044 Intermediate Similarity NPD7702 Clinical (unspecified phase)
0.7041 Intermediate Similarity NPD7768 Phase 2
0.7041 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7024 Intermediate Similarity NPD7819 Suspended
0.7019 Intermediate Similarity NPD4628 Phase 3
0.7019 Intermediate Similarity NPD7003 Approved
0.7 Intermediate Similarity NPD8150 Discontinued
0.6988 Remote Similarity NPD7458 Discontinued
0.6975 Remote Similarity NPD6190 Approved
0.6966 Remote Similarity NPD5951 Approved
0.6966 Remote Similarity NPD2629 Approved
0.694 Remote Similarity NPD7879 Clinical (unspecified phase)
0.6931 Remote Similarity NPD7497 Discontinued
0.6927 Remote Similarity NPD8312 Approved
0.6927 Remote Similarity NPD8313 Approved
0.6923 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6923 Remote Similarity NPD8455 Phase 2
0.6923 Remote Similarity NPD8397 Clinical (unspecified phase)
0.6918 Remote Similarity NPD4198 Discontinued
0.6914 Remote Similarity NPD7473 Discontinued
0.6913 Remote Similarity NPD7163 Clinical (unspecified phase)
0.691 Remote Similarity NPD7685 Pre-registration
0.6882 Remote Similarity NPD8443 Clinical (unspecified phase)
0.6879 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6867 Remote Similarity NPD7457 Clinical (unspecified phase)
0.6864 Remote Similarity NPD37 Approved
0.6854 Remote Similarity NPD7993 Clinical (unspecified phase)
0.6852 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6848 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6842 Remote Similarity NPD4967 Phase 2
0.6842 Remote Similarity NPD4966 Approved
0.6842 Remote Similarity NPD4965 Approved
0.6839 Remote Similarity NPD6232 Discontinued
0.6828 Remote Similarity NPD7094 Approved
0.6828 Remote Similarity NPD6858 Approved
0.6824 Remote Similarity NPD7610 Discontinued
0.6824 Remote Similarity NPD7096 Clinical (unspecified phase)
0.6815 Remote Similarity NPD6663 Approved
0.6805 Remote Similarity NPD7411 Suspended
0.6802 Remote Similarity NPD7075 Discontinued
0.6786 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6783 Remote Similarity NPD2182 Approved
0.6783 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6774 Remote Similarity NPD5736 Approved
0.677 Remote Similarity NPD5406 Approved
0.677 Remote Similarity NPD5405 Approved
0.677 Remote Similarity NPD5408 Approved
0.677 Remote Similarity NPD5404 Approved
0.6766 Remote Similarity NPD6980 Clinical (unspecified phase)
0.6763 Remote Similarity NPD6234 Discontinued
0.6761 Remote Similarity NPD7852 Clinical (unspecified phase)
0.6746 Remote Similarity NPD4380 Phase 2
0.6725 Remote Similarity NPD5760 Phase 2
0.6725 Remote Similarity NPD5761 Phase 2
0.6724 Remote Similarity NPD5494 Approved
0.6707 Remote Similarity NPD3750 Approved
0.6707 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6689 Remote Similarity NPD5125 Phase 3
0.6689 Remote Similarity NPD5126 Approved
0.6689 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6687 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6686 Remote Similarity NPD7199 Phase 2
0.6686 Remote Similarity NPD5402 Approved
0.6685 Remote Similarity NPD7228 Approved
0.6667 Remote Similarity NPD2935 Discontinued
0.665 Remote Similarity NPD8462 Phase 1
0.6647 Remote Similarity NPD6599 Discontinued
0.6647 Remote Similarity NPD7410 Clinical (unspecified phase)
0.6647 Remote Similarity NPD7422 Clinical (unspecified phase)
0.6646 Remote Similarity NPD7097 Phase 1
0.663 Remote Similarity NPD6765 Approved
0.663 Remote Similarity NPD6764 Approved
0.6626 Remote Similarity NPD7266 Discontinued
0.6626 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6625 Remote Similarity NPD6355 Discontinued
0.661 Remote Similarity NPD7184 Clinical (unspecified phase)
0.6605 Remote Similarity NPD2799 Discontinued
0.6605 Remote Similarity NPD3748 Approved
0.6604 Remote Similarity NPD6233 Phase 2
0.6604 Remote Similarity NPD7715 Approved
0.6604 Remote Similarity NPD7713 Phase 3
0.6604 Remote Similarity NPD7714 Approved
0.6601 Remote Similarity NPD6287 Discontinued
0.6591 Remote Similarity NPD6959 Discontinued
0.659 Remote Similarity NPD3817 Phase 2
0.6588 Remote Similarity NPD6591 Clinical (unspecified phase)
0.6588 Remote Similarity NPD3226 Approved
0.6579 Remote Similarity NPD7699 Phase 2
0.6579 Remote Similarity NPD7700 Phase 2
0.6573 Remote Similarity NPD6167 Clinical (unspecified phase)
0.6573 Remote Similarity NPD7997 Clinical (unspecified phase)
0.6573 Remote Similarity NPD6166 Phase 2
0.6573 Remote Similarity NPD6168 Clinical (unspecified phase)
0.6571 Remote Similarity NPD1238 Approved
0.6571 Remote Similarity NPD7798 Approved
0.657 Remote Similarity NPD6801 Discontinued
0.6568 Remote Similarity NPD5403 Approved
0.6566 Remote Similarity NPD7274 Clinical (unspecified phase)
0.6549 Remote Similarity NPD1929 Approved
0.6549 Remote Similarity NPD1930 Approved
0.6549 Remote Similarity NPD1931 Clinical (unspecified phase)
0.6548 Remote Similarity NPD5401 Approved
0.6546 Remote Similarity NPD8320 Phase 1
0.6546 Remote Similarity NPD8319 Approved
0.6541 Remote Similarity NPD6798 Discontinued
0.6538 Remote Similarity NPD7240 Approved
0.6538 Remote Similarity NPD6559 Discontinued
0.6532 Remote Similarity NPD2393 Clinical (unspecified phase)
0.6528 Remote Similarity NPD6685 Approved
0.6524 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6524 Remote Similarity NPD2346 Discontinued
0.6524 Remote Similarity NPD6004 Phase 3
0.6524 Remote Similarity NPD6005 Phase 3
0.6524 Remote Similarity NPD6002 Phase 3
0.6524 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6522 Remote Similarity NPD230 Phase 1
0.6517 Remote Similarity NPD8404 Phase 2
0.6514 Remote Similarity NPD3749 Approved
0.6514 Remote Similarity NPD4381 Clinical (unspecified phase)
0.651 Remote Similarity NPD690 Clinical (unspecified phase)
0.6509 Remote Similarity NPD7314 Clinical (unspecified phase)
0.6508 Remote Similarity NPD6534 Approved
0.6508 Remote Similarity NPD6535 Approved
0.6503 Remote Similarity NPD164 Approved
0.65 Remote Similarity NPD8032 Phase 2
0.6495 Remote Similarity NPD7435 Discontinued
0.6488 Remote Similarity NPD6799 Approved
0.6486 Remote Similarity NPD6784 Approved
0.6486 Remote Similarity NPD6785 Approved
0.6478 Remote Similarity NPD7095 Approved
0.6474 Remote Similarity NPD1934 Approved
0.6464 Remote Similarity NPD7804 Clinical (unspecified phase)
0.6463 Remote Similarity NPD2438 Suspended
0.6462 Remote Similarity NPD7871 Phase 2
0.6462 Remote Similarity NPD7870 Phase 2
0.6461 Remote Similarity NPD7229 Phase 3
0.646 Remote Similarity NPD4140 Approved
0.6453 Remote Similarity NPD7028 Phase 2
0.645 Remote Similarity NPD2533 Approved
0.645 Remote Similarity NPD2532 Approved
0.645 Remote Similarity NPD8389 Clinical (unspecified phase)
0.645 Remote Similarity NPD2534 Approved
0.6447 Remote Similarity NPD9545 Approved
0.6438 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6438 Remote Similarity NPD2313 Discontinued
0.6437 Remote Similarity NPD1465 Phase 2
0.6434 Remote Similarity NPD6647 Phase 2
0.6429 Remote Similarity NPD7074 Phase 3
0.6424 Remote Similarity NPD5763 Approved
0.6424 Remote Similarity NPD5762 Approved
0.6415 Remote Similarity NPD6832 Phase 2
0.641 Remote Similarity NPD7697 Approved
0.641 Remote Similarity NPD7696 Phase 3
0.641 Remote Similarity NPD7698 Approved
0.6409 Remote Similarity NPD7177 Discontinued
0.6409 Remote Similarity NPD3818 Discontinued
0.6407 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6407 Remote Similarity NPD4110 Phase 3
0.6395 Remote Similarity NPD2067 Discontinued
0.6392 Remote Similarity NPD5740 Clinical (unspecified phase)
0.6392 Remote Similarity NPD6085 Phase 2
0.6391 Remote Similarity NPD7390 Discontinued
0.6389 Remote Similarity NPD5909 Discontinued
0.6386 Remote Similarity NPD970 Clinical (unspecified phase)
0.6384 Remote Similarity NPD5537 Clinical (unspecified phase)
0.6382 Remote Similarity NPD7875 Clinical (unspecified phase)
0.6382 Remote Similarity NPD7874 Approved
0.6374 Remote Similarity NPD7054 Approved
0.6369 Remote Similarity NPD3787 Discontinued
0.6364 Remote Similarity NPD2796 Approved
0.6359 Remote Similarity NPD6823 Phase 2
0.6353 Remote Similarity NPD4378 Clinical (unspecified phase)
0.6351 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6346 Remote Similarity NPD1608 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