Structure

Physi-Chem Properties

Molecular Weight:  441.19
Volume:  461.298
LogP:  6.448
LogD:  4.05
LogS:  -4.362
# Rotatable Bonds:  2
TPSA:  82.28
# H-Bond Aceptor:  5
# H-Bond Donor:  3
# Rings:  6
# Heavy Atoms:  5

MedChem Properties

QED Drug-Likeness Score:  0.246
Synthetic Accessibility Score:  5.201
Fsp3:  0.321
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Rejected
BMS Rule:  1
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.166
MDCK Permeability:  1.1225882190046832e-05
Pgp-inhibitor:  0.071
Pgp-substrate:  0.76
Human Intestinal Absorption (HIA):  0.028
20% Bioavailability (F20%):  0.005
30% Bioavailability (F30%):  0.664

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.037
Plasma Protein Binding (PPB):  97.1026611328125%
Volume Distribution (VD):  0.417
Pgp-substrate:  2.750258445739746%

ADMET: Metabolism

CYP1A2-inhibitor:  0.963
CYP1A2-substrate:  0.207
CYP2C19-inhibitor:  0.793
CYP2C19-substrate:  0.1
CYP2C9-inhibitor:  0.89
CYP2C9-substrate:  0.755
CYP2D6-inhibitor:  0.793
CYP2D6-substrate:  0.229
CYP3A4-inhibitor:  0.226
CYP3A4-substrate:  0.481

ADMET: Excretion

Clearance (CL):  2.505
Half-life (T1/2):  0.062

ADMET: Toxicity

hERG Blockers:  0.036
Human Hepatotoxicity (H-HT):  0.792
Drug-inuced Liver Injury (DILI):  0.962
AMES Toxicity:  0.858
Rat Oral Acute Toxicity:  0.623
Maximum Recommended Daily Dose:  0.937
Skin Sensitization:  0.912
Carcinogencity:  0.914
Eye Corrosion:  0.003
Eye Irritation:  0.099
Respiratory Toxicity:  0.943

Download Data

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

  Natural Product: NPC477997

Natural Product ID:  NPC477997
Common Name*:   methyl (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoate
IUPAC Name:   methyl (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoate
Synonyms:  
Standard InCHIKey:  HUOIIZNMKHLPEN-CREACGIXSA-N
Standard InCHI:  InChI=1S/C63H99NO18S/c1-46(28-20-16-12-11-13-17-21-29-47(2)63(77)81-5)62(76)49(4)59(74)37-22-18-14-9-7-6-8-10-15-19-23-38-61(82-83(78,79)80)48(3)60(75)45-58(73)44-55(70)35-26-34-54(69)43-57(72)42-53(68)33-25-32-51(66)40-50(65)30-24-31-52(67)41-56(71)36-27-39-64/h6-11,13-15,17-26,28-30,33,35,37,46,48-59,61-62,65-74,76H,12,16,27,31-32,34,36,38-45,64H2,1-5H3,(H,78,79,80)/b8-6+,9-7+,13-11+,15-10+,18-14+,21-17+,23-19+,28-20+,30-24+,33-25+,35-26+,37-22+,47-29+
SMILES:  CC(/C=C/CC/C=C/C=C/C=C(\C)/C(=O)OC)C(C(C)C(/C=C/C=C/C=C/C=C/C=C/C=C/CC(C(C)C(=O)CC(CC(/C=C/CC(CC(CC(/C=C/CC(CC(/C=C/CC(CC(CCCN)O)O)O)O)O)O)O)O)O)OS(=O)(=O)O)O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   n.a.
PubChem CID:   16109801
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0003909] Fatty Acyls
        • [CHEMONTID:0000324] Fatty acid esters

*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
NPO30210 Streptomyces mediocidicus Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[17315962]

☑ 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
NPT20 Organism Candida albicans Candida albicans MIC = 16 ug/ml PMID[17315962]
NPT20 Organism Candida albicans Candida albicans MIC = 32 ug/ml PMID[17315962]
NPT188 Organism Candida parapsilosis Candida parapsilosis MIC = 128 ug/ml PMID[17315962]
NPT188 Organism Candida parapsilosis Candida parapsilosis MIC > 128 ug/ml PMID[17315962]
NPT186 Organism Candida tropicalis Candida tropicalis MIC = 16 ug/ml PMID[17315962]
NPT186 Organism Candida tropicalis Candida tropicalis MIC = 32 ug/ml PMID[17315962]
NPT187 Organism Issatchenkia orientalis Pichia kudriavzevii MIC = 8 ug/ml PMID[17315962]
NPT87 Organism Aspergillus fumigatus Aspergillus fumigatus MIC > 128 ug/ml PMID[17315962]
NPT21 Organism Aspergillus niger Aspergillus niger MIC > 128 ug/ml PMID[17315962]
NPT3153 Organism Kluyveromyces marxianus Kluyveromyces marxianus MIC = 8 ug/ml PMID[17315962]
NPT820 Organism Clavispora lusitaniae Clavispora lusitaniae MIC = 16 ug/ml PMID[17315962]
NPT3613 Organism Candida rugosa Candida rugosa MIC = 8 ug/ml PMID[17315962]

☑ 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 NPC477997 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
0.9703 High Similarity NPC315531
0.9208 High Similarity NPC316250
0.8596 High Similarity NPC314293
0.7736 Intermediate Similarity NPC5418
0.7652 Intermediate Similarity NPC475608
0.7652 Intermediate Similarity NPC21713
0.7593 Intermediate Similarity NPC165332
0.7593 Intermediate Similarity NPC195645
0.7593 Intermediate Similarity NPC180722
0.75 Intermediate Similarity NPC477959
0.7479 Intermediate Similarity NPC475642
0.7398 Intermediate Similarity NPC315783
0.7355 Intermediate Similarity NPC477515
0.7355 Intermediate Similarity NPC67917
0.7355 Intermediate Similarity NPC314268
0.7355 Intermediate Similarity NPC313802
0.7333 Intermediate Similarity NPC86005
0.729 Intermediate Similarity NPC313670
0.7255 Intermediate Similarity NPC315731
0.7238 Intermediate Similarity NPC315395
0.7238 Intermediate Similarity NPC316426
0.7236 Intermediate Similarity NPC475383
0.7236 Intermediate Similarity NPC156379
0.7213 Intermediate Similarity NPC241050
0.7143 Intermediate Similarity NPC161855
0.7117 Intermediate Similarity NPC473291
0.7115 Intermediate Similarity NPC16488
0.7087 Intermediate Similarity NPC8538
0.7087 Intermediate Similarity NPC184208
0.7075 Intermediate Similarity NPC164393
0.7009 Intermediate Similarity NPC251330
0.6949 Remote Similarity NPC193765
0.6947 Remote Similarity NPC314361
0.6916 Remote Similarity NPC122502
0.6911 Remote Similarity NPC316325
0.6903 Remote Similarity NPC40812
0.6897 Remote Similarity NPC472755
0.6885 Remote Similarity NPC471645
0.686 Remote Similarity NPC469865
0.6847 Remote Similarity NPC159092
0.6847 Remote Similarity NPC109406
0.6847 Remote Similarity NPC476049
0.6842 Remote Similarity NPC308567
0.6842 Remote Similarity NPC261377
0.6842 Remote Similarity NPC255592
0.6822 Remote Similarity NPC137033
0.6822 Remote Similarity NPC261380
0.6818 Remote Similarity NPC71533
0.6818 Remote Similarity NPC106510
0.681 Remote Similarity NPC473596
0.681 Remote Similarity NPC472754
0.678 Remote Similarity NPC476740
0.678 Remote Similarity NPC271269
0.678 Remote Similarity NPC476738
0.6765 Remote Similarity NPC469880
0.6757 Remote Similarity NPC206679
0.6757 Remote Similarity NPC476075
0.6757 Remote Similarity NPC114172
0.6757 Remote Similarity NPC476084
0.6757 Remote Similarity NPC111114
0.6757 Remote Similarity NPC261607
0.6757 Remote Similarity NPC300312
0.6757 Remote Similarity NPC471324
0.6754 Remote Similarity NPC476344
0.6752 Remote Similarity NPC474581
0.6752 Remote Similarity NPC473816
0.6752 Remote Similarity NPC475367
0.6727 Remote Similarity NPC295312
0.6727 Remote Similarity NPC212598
0.6726 Remote Similarity NPC150041
0.6726 Remote Similarity NPC471142
0.6726 Remote Similarity NPC272050
0.6726 Remote Similarity NPC36954
0.6726 Remote Similarity NPC300710
0.6724 Remote Similarity NPC472753
0.6724 Remote Similarity NPC469851
0.6721 Remote Similarity NPC66108
0.6698 Remote Similarity NPC85772
0.6697 Remote Similarity NPC199382
0.6696 Remote Similarity NPC475653
0.6696 Remote Similarity NPC187761
0.6696 Remote Similarity NPC273579
0.6696 Remote Similarity NPC83895
0.6696 Remote Similarity NPC295204
0.6696 Remote Similarity NPC141191
0.6696 Remote Similarity NPC288240
0.6696 Remote Similarity NPC162205
0.6667 Remote Similarity NPC230800
0.6667 Remote Similarity NPC255410
0.6667 Remote Similarity NPC473448
0.6667 Remote Similarity NPC473807
0.6667 Remote Similarity NPC145666
0.6667 Remote Similarity NPC260396
0.6667 Remote Similarity NPC476004
0.6667 Remote Similarity NPC149371
0.6667 Remote Similarity NPC476315
0.6667 Remote Similarity NPC474761
0.6641 Remote Similarity NPC477793
0.6641 Remote Similarity NPC329919
0.664 Remote Similarity NPC6531
0.6639 Remote Similarity NPC469852
0.6639 Remote Similarity NPC154601
0.6638 Remote Similarity NPC288876
0.6638 Remote Similarity NPC475053
0.6637 Remote Similarity NPC469632
0.6636 Remote Similarity NPC11620
0.6636 Remote Similarity NPC227379
0.6636 Remote Similarity NPC474471
0.6636 Remote Similarity NPC475819
0.6636 Remote Similarity NPC476805
0.6636 Remote Similarity NPC170377
0.6635 Remote Similarity NPC127526
0.6614 Remote Similarity NPC314482
0.6612 Remote Similarity NPC473578
0.661 Remote Similarity NPC475945
0.661 Remote Similarity NPC309398
0.661 Remote Similarity NPC475871
0.6609 Remote Similarity NPC245521
0.6609 Remote Similarity NPC169205
0.6609 Remote Similarity NPC120299
0.6609 Remote Similarity NPC475438
0.6606 Remote Similarity NPC47220
0.6606 Remote Similarity NPC186332
0.6606 Remote Similarity NPC469483
0.6606 Remote Similarity NPC234038
0.6606 Remote Similarity NPC261721
0.6589 Remote Similarity NPC314629
0.6581 Remote Similarity NPC47880
0.6581 Remote Similarity NPC474742
0.6579 Remote Similarity NPC54905
0.6579 Remote Similarity NPC314009
0.6579 Remote Similarity NPC477922
0.6577 Remote Similarity NPC118193
0.6577 Remote Similarity NPC474032
0.6577 Remote Similarity NPC256902
0.6571 Remote Similarity NPC139712
0.6565 Remote Similarity NPC473249
0.6562 Remote Similarity NPC315915
0.656 Remote Similarity NPC30196
0.6555 Remote Similarity NPC309190
0.6555 Remote Similarity NPC100487
0.6555 Remote Similarity NPC472756
0.6555 Remote Similarity NPC203659
0.6552 Remote Similarity NPC203627
0.6549 Remote Similarity NPC476300
0.6549 Remote Similarity NPC469645
0.6549 Remote Similarity NPC469692
0.6549 Remote Similarity NPC475912
0.6545 Remote Similarity NPC471738
0.6545 Remote Similarity NPC316138
0.6545 Remote Similarity NPC313658
0.6529 Remote Similarity NPC475150
0.6525 Remote Similarity NPC474747
0.6525 Remote Similarity NPC66110
0.6522 Remote Similarity NPC473859
0.6522 Remote Similarity NPC185553
0.6522 Remote Similarity NPC477921
0.6522 Remote Similarity NPC175614
0.6518 Remote Similarity NPC179394
0.6518 Remote Similarity NPC473455
0.6518 Remote Similarity NPC475879
0.6518 Remote Similarity NPC316228
0.6518 Remote Similarity NPC144133
0.6518 Remote Similarity NPC475855
0.6514 Remote Similarity NPC99395
0.6514 Remote Similarity NPC470755
0.6514 Remote Similarity NPC21469
0.6514 Remote Similarity NPC11804
0.6514 Remote Similarity NPC242233
0.6514 Remote Similarity NPC197903
0.6509 Remote Similarity NPC474510
0.6508 Remote Similarity NPC471145
0.65 Remote Similarity NPC472615
0.65 Remote Similarity NPC472749
0.65 Remote Similarity NPC472751
0.6493 Remote Similarity NPC316401
0.6491 Remote Similarity NPC474247
0.6491 Remote Similarity NPC65829
0.6491 Remote Similarity NPC121825
0.6491 Remote Similarity NPC159698
0.6486 Remote Similarity NPC153805
0.6486 Remote Similarity NPC260343
0.6486 Remote Similarity NPC201046
0.6481 Remote Similarity NPC69469
0.6481 Remote Similarity NPC161045
0.6481 Remote Similarity NPC116543
0.648 Remote Similarity NPC133677
0.648 Remote Similarity NPC67290
0.648 Remote Similarity NPC138303
0.6476 Remote Similarity NPC192006
0.6476 Remote Similarity NPC182292
0.6475 Remote Similarity NPC38154
0.6471 Remote Similarity NPC110989
0.6471 Remote Similarity NPC329890
0.6466 Remote Similarity NPC471462
0.6466 Remote Similarity NPC316205
0.6466 Remote Similarity NPC315387
0.6466 Remote Similarity NPC475332
0.6462 Remote Similarity NPC316133
0.6462 Remote Similarity NPC318445

  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 NPC477997 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
0.7593 Intermediate Similarity NPD7839 Suspended
0.7398 Intermediate Similarity NPD7829 Approved
0.7398 Intermediate Similarity NPD7830 Approved
0.7377 Intermediate Similarity NPD8444 Approved
0.7222 Intermediate Similarity NPD7983 Approved
0.6911 Remote Similarity NPD7500 Approved
0.6847 Remote Similarity NPD5779 Approved
0.6847 Remote Similarity NPD5778 Approved
0.6818 Remote Similarity NPD7838 Discovery
0.6667 Remote Similarity NPD5785 Approved
0.6641 Remote Similarity NPD7624 Clinical (unspecified phase)
0.6641 Remote Similarity NPD7623 Phase 3
0.6639 Remote Similarity NPD7116 Clinical (unspecified phase)
0.6565 Remote Similarity NPD7747 Phase 1
0.6565 Remote Similarity NPD7746 Phase 1
0.6562 Remote Similarity NPD7739 Clinical (unspecified phase)
0.6552 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6518 Remote Similarity NPD6698 Approved
0.6518 Remote Similarity NPD46 Approved
0.6514 Remote Similarity NPD5363 Approved
0.6489 Remote Similarity NPD8273 Phase 1
0.6462 Remote Similarity NPD7642 Approved
0.6457 Remote Similarity NPD7641 Discontinued
0.6455 Remote Similarity NPD5786 Approved
0.6439 Remote Similarity NPD8448 Approved
0.6435 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6364 Remote Similarity NPD8451 Approved
0.6321 Remote Similarity NPD3732 Approved
0.6308 Remote Similarity NPD8269 Approved
0.6308 Remote Similarity NPD8267 Approved
0.6308 Remote Similarity NPD8268 Approved
0.6308 Remote Similarity NPD8266 Approved
0.6296 Remote Similarity NPD8390 Approved
0.6296 Remote Similarity NPD8391 Approved
0.6296 Remote Similarity NPD8392 Approved
0.6288 Remote Similarity NPD8341 Approved
0.6288 Remote Similarity NPD8342 Approved
0.6288 Remote Similarity NPD8340 Approved
0.6288 Remote Similarity NPD8299 Approved
0.6283 Remote Similarity NPD6101 Approved
0.6283 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6239 Remote Similarity NPD4270 Approved
0.6239 Remote Similarity NPD4269 Approved
0.6194 Remote Similarity NPD8074 Phase 3
0.6182 Remote Similarity NPD7154 Phase 3
0.6179 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6174 Remote Similarity NPD7637 Suspended
0.6174 Remote Similarity NPD6411 Approved
0.616 Remote Similarity NPD6371 Approved
0.6139 Remote Similarity NPD4247 Clinical (unspecified phase)
0.6107 Remote Similarity NPD7299 Clinical (unspecified phase)
0.6091 Remote Similarity NPD5209 Approved
0.6061 Remote Similarity NPD8513 Phase 3
0.6061 Remote Similarity NPD8517 Approved
0.6061 Remote Similarity NPD8515 Approved
0.6061 Remote Similarity NPD8516 Approved
0.6055 Remote Similarity NPD4252 Approved
0.6036 Remote Similarity NPD5362 Discontinued
0.6032 Remote Similarity NPD6421 Discontinued
0.6014 Remote Similarity NPD7260 Phase 2
0.6 Remote Similarity NPD5370 Suspended
0.6 Remote Similarity NPD8415 Approved
0.6 Remote Similarity NPD5369 Approved
0.5968 Remote Similarity NPD4211 Phase 1
0.5966 Remote Similarity NPD4228 Discovery
0.5957 Remote Similarity NPD8387 Clinical (unspecified phase)
0.5946 Remote Similarity NPD6435 Approved
0.5942 Remote Similarity NPD6914 Discontinued
0.5909 Remote Similarity NPD5368 Approved
0.5909 Remote Similarity NPD4820 Approved
0.5909 Remote Similarity NPD5790 Clinical (unspecified phase)
0.5909 Remote Similarity NPD4819 Approved
0.5909 Remote Similarity NPD4822 Approved
0.5909 Remote Similarity NPD4821 Approved
0.5897 Remote Similarity NPD4810 Clinical (unspecified phase)
0.5872 Remote Similarity NPD4268 Approved
0.5872 Remote Similarity NPD4271 Approved
0.5872 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5868 Remote Similarity NPD4225 Approved
0.5827 Remote Similarity NPD6413 Approved
0.5826 Remote Similarity NPD4250 Approved
0.5826 Remote Similarity NPD4251 Approved
0.582 Remote Similarity NPD6648 Approved
0.5806 Remote Similarity NPD2259 Approved
0.5806 Remote Similarity NPD2258 Approved
0.5789 Remote Similarity NPD1733 Clinical (unspecified phase)
0.5781 Remote Similarity NPD6420 Discontinued
0.578 Remote Similarity NPD4756 Discovery
0.5778 Remote Similarity NPD8080 Discontinued
0.5772 Remote Similarity NPD5344 Discontinued
0.5758 Remote Similarity NPD7115 Discovery
0.5752 Remote Similarity NPD5332 Approved
0.5752 Remote Similarity NPD5331 Approved
0.5748 Remote Similarity NPD6686 Approved
0.5745 Remote Similarity NPD6845 Suspended
0.5741 Remote Similarity NPD8039 Approved
0.5739 Remote Similarity NPD4249 Approved
0.5736 Remote Similarity NPD8413 Clinical (unspecified phase)
0.5714 Remote Similarity NPD5048 Discontinued
0.5714 Remote Similarity NPD857 Phase 3
0.5714 Remote Similarity NPD4790 Discontinued
0.5692 Remote Similarity NPD6053 Discontinued
0.5691 Remote Similarity NPD7640 Approved
0.5691 Remote Similarity NPD7639 Approved
0.5649 Remote Similarity NPD1376 Discontinued
0.5646 Remote Similarity NPD8384 Approved
0.5639 Remote Similarity NPD8137 Clinical (unspecified phase)
0.5639 Remote Similarity NPD7505 Discontinued
0.5625 Remote Similarity NPD8259 Clinical (unspecified phase)
0.5616 Remote Similarity NPD3528 Clinical (unspecified phase)
0.5615 Remote Similarity NPD1719 Phase 1
0.561 Remote Similarity NPD7638 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