Structure

Physi-Chem Properties

Molecular Weight:  1040.48
Volume:  998.689
LogP:  -0.423
LogD:  -0.07
LogS:  -0.529
# Rotatable Bonds:  20
TPSA:  402.1
# H-Bond Aceptor:  26
# H-Bond Donor:  13
# Rings:  3
# Heavy Atoms:  27

MedChem Properties

QED Drug-Likeness Score:  0.026
Synthetic Accessibility Score:  7.257
Fsp3:  0.667
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:  -7.086
MDCK Permeability:  3.458653372945264e-05
Pgp-inhibitor:  0.001
Pgp-substrate:  0.999
Human Intestinal Absorption (HIA):  0.989
20% Bioavailability (F20%):  0.999
30% Bioavailability (F30%):  0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.033
Plasma Protein Binding (PPB):  49.74976348876953%
Volume Distribution (VD):  0.347
Pgp-substrate:  43.69791030883789%

ADMET: Metabolism

CYP1A2-inhibitor:  0.0
CYP1A2-substrate:  0.002
CYP2C19-inhibitor:  0.031
CYP2C19-substrate:  0.027
CYP2C9-inhibitor:  0.046
CYP2C9-substrate:  0.322
CYP2D6-inhibitor:  0.013
CYP2D6-substrate:  0.06
CYP3A4-inhibitor:  0.015
CYP3A4-substrate:  0.004

ADMET: Excretion

Clearance (CL):  1.701
Half-life (T1/2):  0.395

ADMET: Toxicity

hERG Blockers:  0.028
Human Hepatotoxicity (H-HT):  0.967
Drug-inuced Liver Injury (DILI):  0.969
AMES Toxicity:  0.006
Rat Oral Acute Toxicity:  0.069
Maximum Recommended Daily Dose:  0.972
Skin Sensitization:  0.418
Carcinogencity:  0.139
Eye Corrosion:  0.003
Eye Irritation:  0.003
Respiratory Toxicity:  0.931

Download Data

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

  Natural Product: NPC102959

Natural Product ID:  NPC102959
Common Name*:   A-90720A
IUPAC Name:   [(2R)-3-[[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
Synonyms:   A-90720A
Standard InCHIKey:  VVBXXVAFSPEIJQ-CNCNYOROSA-N
Standard InCHI:  InChI=1S/C45H72N10O16S/c1-22(2)18-30(51-40(62)33(57)21-70-72(67,68)69)38(60)53-36-25(7)71-44(66)35(24(5)6)52-39(61)31(20-26-11-13-27(56)14-12-26)54(8)43(65)32(19-23(3)4)55-34(58)16-15-29(42(55)64)50-37(59)28(49-41(36)63)10-9-17-48-45(46)47/h11-14,22-25,28-36,56-58H,9-10,15-21H2,1-8H3,(H,49,63)(H,50,59)(H,51,62)(H,52,61)(H,53,60)(H4,46,47,48)(H,67,68,69)/t25-,28+,29+,30-,31+,32+,33-,34-,35+,36+/m1/s1
SMILES:  CC(C[C@H](C(=N[C@H]1[C@@H](C)OC(=O)[C@@H](N=C(O)[C@H](Cc2ccc(cc2)O)N(C)C(=O)[C@@H](N2C(=O)[C@@H](N=C([C@@H](N=C1O)CCCNC(=N)N)O)CC[C@H]2O)CC(C)C)C(C)C)O)N=C([C@@H](COS(=O)(=O)O)O)O)C
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL403894
PubChem CID:   448770
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000264] Organic acids and derivatives
      • [CHEMONTID:0001813] Peptidomimetics
        • [CHEMONTID:0001961] Depsipeptides
          • [CHEMONTID:0001994] Cyclic depsipeptides

*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
NPO33052 microchaete loktakensis Species Rivulariaceae Bacteria n.a. n.a. n.a. Database[Title]

☑ 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 Ki = 9.0 nM PMID[551093]
NPT2 Others Unspecified IC50 = 9.6 nM PMID[551094]
NPT2 Others Unspecified IC50 > 100000.0 nM PMID[551095]
NPT2 Others Unspecified IC50 = 1.0 nM PMID[551095]
NPT2 Others Unspecified IC50 = 10.0 nM PMID[551096]

☑ 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 NPC102959 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
0.994 High Similarity NPC60516
0.9651 High Similarity NPC302715
0.9408 High Similarity NPC473404
0.9126 High Similarity NPC220060
0.9034 High Similarity NPC240130
0.9034 High Similarity NPC61332
0.8935 High Similarity NPC46009
0.893 High Similarity NPC469445
0.8929 High Similarity NPC63040
0.8922 High Similarity NPC217804
0.8922 High Similarity NPC5719
0.8922 High Similarity NPC210377
0.8922 High Similarity NPC22883
0.8901 High Similarity NPC477551
0.8901 High Similarity NPC469443
0.8895 High Similarity NPC477550
0.8895 High Similarity NPC477552
0.8871 High Similarity NPC469444
0.8869 High Similarity NPC15068
0.8851 High Similarity NPC476321
0.8837 High Similarity NPC50016
0.883 High Similarity NPC273755
0.88 High Similarity NPC471526
0.8736 High Similarity NPC45037
0.8713 High Similarity NPC475204
0.8713 High Similarity NPC475123
0.8683 High Similarity NPC1390
0.8683 High Similarity NPC62104
0.8644 High Similarity NPC471049
0.8644 High Similarity NPC471048
0.8644 High Similarity NPC471050
0.8639 High Similarity NPC25539
0.8632 High Similarity NPC469442
0.8632 High Similarity NPC277306
0.8613 High Similarity NPC306804
0.8611 High Similarity NPC163961
0.8611 High Similarity NPC473305
0.8563 High Similarity NPC473354
0.8497 Intermediate Similarity NPC274198
0.8497 Intermediate Similarity NPC198254
0.8488 Intermediate Similarity NPC107938
0.8488 Intermediate Similarity NPC294516
0.8462 Intermediate Similarity NPC473407
0.8462 Intermediate Similarity NPC473378
0.8448 Intermediate Similarity NPC230611
0.8421 Intermediate Similarity NPC194699
0.8421 Intermediate Similarity NPC219350
0.8418 Intermediate Similarity NPC269750
0.8418 Intermediate Similarity NPC194671
0.84 Intermediate Similarity NPC137627
0.8398 Intermediate Similarity NPC94862
0.8391 Intermediate Similarity NPC40234
0.8391 Intermediate Similarity NPC276506
0.8352 Intermediate Similarity NPC471165
0.8352 Intermediate Similarity NPC26108
0.8352 Intermediate Similarity NPC279871
0.8352 Intermediate Similarity NPC473402
0.8333 Intermediate Similarity NPC280022
0.8333 Intermediate Similarity NPC294951
0.8324 Intermediate Similarity NPC477632
0.8324 Intermediate Similarity NPC477638
0.8305 Intermediate Similarity NPC196243
0.8249 Intermediate Similarity NPC476227
0.8249 Intermediate Similarity NPC155506
0.8249 Intermediate Similarity NPC159767
0.8216 Intermediate Similarity NPC477631
0.8207 Intermediate Similarity NPC477636
0.8201 Intermediate Similarity NPC473450
0.8198 Intermediate Similarity NPC471527
0.8192 Intermediate Similarity NPC248670
0.8167 Intermediate Similarity NPC153554
0.8161 Intermediate Similarity NPC63931
0.8125 Intermediate Similarity NPC129486
0.8111 Intermediate Similarity NPC119652
0.8111 Intermediate Similarity NPC97526
0.8092 Intermediate Similarity NPC469243
0.809 Intermediate Similarity NPC475532
0.8075 Intermediate Similarity NPC65714
0.807 Intermediate Similarity NPC473580
0.8045 Intermediate Similarity NPC17698
0.8045 Intermediate Similarity NPC165285
0.7989 Intermediate Similarity NPC473371
0.7989 Intermediate Similarity NPC477639
0.7989 Intermediate Similarity NPC475544
0.7968 Intermediate Similarity NPC248822
0.7955 Intermediate Similarity NPC223207
0.7953 Intermediate Similarity NPC473341
0.7947 Intermediate Similarity NPC471592
0.791 Intermediate Similarity NPC471771
0.791 Intermediate Similarity NPC304074
0.791 Intermediate Similarity NPC290755
0.7906 Intermediate Similarity NPC323662
0.7869 Intermediate Similarity NPC475409
0.7869 Intermediate Similarity NPC475564
0.7869 Intermediate Similarity NPC170302
0.7833 Intermediate Similarity NPC89831
0.7826 Intermediate Similarity NPC477637
0.7817 Intermediate Similarity NPC478005
0.7809 Intermediate Similarity NPC61004
0.7797 Intermediate Similarity NPC471051
0.7797 Intermediate Similarity NPC471052
0.7797 Intermediate Similarity NPC471053
0.7789 Intermediate Similarity NPC328763
0.776 Intermediate Similarity NPC473546
0.7749 Intermediate Similarity NPC80514
0.7746 Intermediate Similarity NPC262166
0.7735 Intermediate Similarity NPC328494
0.7725 Intermediate Similarity NPC163392
0.7725 Intermediate Similarity NPC239762
0.7725 Intermediate Similarity NPC48202
0.7713 Intermediate Similarity NPC96275
0.7708 Intermediate Similarity NPC329295
0.7706 Intermediate Similarity NPC81026
0.7667 Intermediate Similarity NPC209463
0.7659 Intermediate Similarity NPC478007
0.7657 Intermediate Similarity NPC476268
0.765 Intermediate Similarity NPC158277
0.7647 Intermediate Similarity NPC266741
0.7633 Intermediate Similarity NPC168861
0.7633 Intermediate Similarity NPC91953
0.7632 Intermediate Similarity NPC51047
0.7606 Intermediate Similarity NPC299806
0.76 Intermediate Similarity NPC39431
0.7586 Intermediate Similarity NPC300443
0.7585 Intermediate Similarity NPC478008
0.7584 Intermediate Similarity NPC114806
0.7582 Intermediate Similarity NPC473693
0.7582 Intermediate Similarity NPC196091
0.7582 Intermediate Similarity NPC471568
0.7574 Intermediate Similarity NPC197921
0.7569 Intermediate Similarity NPC302597
0.7557 Intermediate Similarity NPC244509
0.7556 Intermediate Similarity NPC472923
0.7543 Intermediate Similarity NPC56685
0.7529 Intermediate Similarity NPC469360
0.7528 Intermediate Similarity NPC24617
0.7528 Intermediate Similarity NPC244336
0.7527 Intermediate Similarity NPC66490
0.7527 Intermediate Similarity NPC186617
0.7515 Intermediate Similarity NPC214988
0.75 Intermediate Similarity NPC6570
0.7487 Intermediate Similarity NPC246591
0.7472 Intermediate Similarity NPC323336
0.7472 Intermediate Similarity NPC326349
0.7471 Intermediate Similarity NPC2501
0.7443 Intermediate Similarity NPC5194
0.7443 Intermediate Similarity NPC261934
0.7443 Intermediate Similarity NPC122590
0.7429 Intermediate Similarity NPC7817
0.7429 Intermediate Similarity NPC475168
0.7429 Intermediate Similarity NPC473491
0.7423 Intermediate Similarity NPC314083
0.7409 Intermediate Similarity NPC470728
0.7377 Intermediate Similarity NPC328649
0.7374 Intermediate Similarity NPC297145
0.7374 Intermediate Similarity NPC197743
0.7356 Intermediate Similarity NPC16188
0.7356 Intermediate Similarity NPC311658
0.7345 Intermediate Similarity NPC202198
0.734 Intermediate Similarity NPC475421
0.7303 Intermediate Similarity NPC470902
0.7294 Intermediate Similarity NPC127741
0.7288 Intermediate Similarity NPC233702
0.7283 Intermediate Similarity NPC52748
0.7282 Intermediate Similarity NPC326027
0.7278 Intermediate Similarity NPC267237
0.7268 Intermediate Similarity NPC326333
0.7267 Intermediate Similarity NPC476989
0.7253 Intermediate Similarity NPC241794
0.724 Intermediate Similarity NPC315542
0.7225 Intermediate Similarity NPC167763
0.7225 Intermediate Similarity NPC470112
0.7225 Intermediate Similarity NPC470903
0.722 Intermediate Similarity NPC295795
0.7182 Intermediate Similarity NPC324850
0.7181 Intermediate Similarity NPC477462
0.7179 Intermediate Similarity NPC174122
0.7179 Intermediate Similarity NPC64140
0.7167 Intermediate Similarity NPC476741
0.716 Intermediate Similarity NPC326966
0.7159 Intermediate Similarity NPC135121
0.7158 Intermediate Similarity NPC73655
0.715 Intermediate Similarity NPC138083
0.7143 Intermediate Similarity NPC315266
0.7143 Intermediate Similarity NPC477526
0.7143 Intermediate Similarity NPC201244
0.7143 Intermediate Similarity NPC477217
0.7135 Intermediate Similarity NPC254700
0.7128 Intermediate Similarity NPC234069
0.7119 Intermediate Similarity NPC471821
0.7119 Intermediate Similarity NPC471820
0.7111 Intermediate Similarity NPC476742
0.7097 Intermediate Similarity NPC141957
0.7097 Intermediate Similarity NPC473502
0.7095 Intermediate Similarity NPC476744
0.7093 Intermediate Similarity NPC68865
0.7093 Intermediate Similarity NPC64205
0.709 Intermediate Similarity NPC136797
0.7077 Intermediate Similarity NPC4910
0.7052 Intermediate Similarity NPC132636

  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 NPC102959 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
0.843 Intermediate Similarity NPD8303 Discontinued
0.7931 Intermediate Similarity NPD8019 Approved
0.7829 Intermediate Similarity NPD7495 Discontinued
0.7746 Intermediate Similarity NPD7523 Phase 3
0.7571 Intermediate Similarity NPD7118 Clinical (unspecified phase)
0.7427 Intermediate Similarity NPD8076 Discontinued
0.7427 Intermediate Similarity NPD7978 Discontinued
0.7305 Intermediate Similarity NPD3136 Phase 2
0.7288 Intermediate Similarity NPD6078 Clinical (unspecified phase)
0.7243 Intermediate Similarity NPD7485 Phase 3
0.7243 Intermediate Similarity NPD7484 Phase 3
0.724 Intermediate Similarity NPD5946 Clinical (unspecified phase)
0.7207 Intermediate Similarity NPD6670 Clinical (unspecified phase)
0.7204 Intermediate Similarity NPD7608 Discontinued
0.7135 Intermediate Similarity NPD5348 Clinical (unspecified phase)
0.7092 Intermediate Similarity NPD7617 Discontinued
0.709 Intermediate Similarity NPD5200 Clinical (unspecified phase)
0.7086 Intermediate Similarity NPD6681 Discovery
0.7052 Intermediate Similarity NPD6901 Phase 3
0.7 Intermediate Similarity NPD7303 Discontinued
0.699 Remote Similarity NPD6089 Clinical (unspecified phase)
0.6989 Remote Similarity NPD8031 Discontinued
0.6974 Remote Similarity NPD6853 Approved
0.6974 Remote Similarity NPD6851 Approved
0.6931 Remote Similarity NPD4652 Approved
0.691 Remote Similarity NPD7066 Clinical (unspecified phase)
0.6898 Remote Similarity NPD2098 Approved
0.6897 Remote Similarity NPD4782 Clinical (unspecified phase)
0.6893 Remote Similarity NPD5341 Clinical (unspecified phase)
0.6868 Remote Similarity NPD7131 Phase 3
0.6851 Remote Similarity NPD6419 Discontinued
0.6836 Remote Similarity NPD6809 Clinical (unspecified phase)
0.6833 Remote Similarity NPD8290 Clinical (unspecified phase)
0.6821 Remote Similarity NPD5729 Clinical (unspecified phase)
0.6818 Remote Similarity NPD6867 Clinical (unspecified phase)
0.6818 Remote Similarity NPD6866 Clinical (unspecified phase)
0.6809 Remote Similarity NPD5219 Approved
0.6809 Remote Similarity NPD5218 Approved
0.6806 Remote Similarity NPD5137 Approved
0.6796 Remote Similarity NPD6682 Clinical (unspecified phase)
0.6796 Remote Similarity NPD8162 Phase 2
0.6796 Remote Similarity NPD8163 Clinical (unspecified phase)
0.6791 Remote Similarity NPD2097 Approved
0.6789 Remote Similarity NPD2889 Approved
0.6789 Remote Similarity NPD2890 Approved
0.6789 Remote Similarity NPD2888 Approved
0.6789 Remote Similarity NPD2017 Approved
0.678 Remote Similarity NPD7450 Phase 2
0.6769 Remote Similarity NPD6297 Approved
0.6732 Remote Similarity NPD7811 Phase 3
0.6732 Remote Similarity NPD7810 Phase 3
0.6728 Remote Similarity NPD6796 Discontinued
0.672 Remote Similarity NPD4521 Clinical (unspecified phase)
0.672 Remote Similarity NPD2541 Clinical (unspecified phase)
0.6686 Remote Similarity NPD4791 Clinical (unspecified phase)
0.6684 Remote Similarity NPD5355 Approved
0.6684 Remote Similarity NPD5356 Approved
0.6667 Remote Similarity NPD1329 Clinical (unspecified phase)
0.6667 Remote Similarity NPD1330 Phase 2
0.6633 Remote Similarity NPD6237 Clinical (unspecified phase)
0.6612 Remote Similarity NPD6088 Approved
0.6611 Remote Similarity NPD6119 Clinical (unspecified phase)
0.661 Remote Similarity NPD8172 Phase 2
0.661 Remote Similarity NPD8173 Phase 2
0.661 Remote Similarity NPD6073 Approved
0.6608 Remote Similarity NPD3125 Approved
0.6603 Remote Similarity NPD5152 Clinical (unspecified phase)
0.6593 Remote Similarity NPD8323 Discontinued
0.6591 Remote Similarity NPD5296 Approved
0.659 Remote Similarity NPD4175 Approved
0.659 Remote Similarity NPD4177 Approved
0.6577 Remote Similarity NPD8292 Phase 2
0.6576 Remote Similarity NPD3536 Discontinued
0.6575 Remote Similarity NPD2976 Clinical (unspecified phase)
0.6571 Remote Similarity NPD3632 Clinical (unspecified phase)
0.6554 Remote Similarity NPD555 Phase 2
0.6543 Remote Similarity NPD7749 Clinical (unspecified phase)
0.6535 Remote Similarity NPD4157 Discontinued
0.6534 Remote Similarity NPD5745 Approved
0.6533 Remote Similarity NPD7132 Clinical (unspecified phase)
0.6517 Remote Similarity NPD5725 Approved
0.6514 Remote Similarity NPD6919 Clinical (unspecified phase)
0.6507 Remote Similarity NPD6254 Approved
0.6507 Remote Similarity NPD6256 Approved
0.6507 Remote Similarity NPD6255 Approved
0.65 Remote Similarity NPD3175 Clinical (unspecified phase)
0.65 Remote Similarity NPD2239 Approved
0.65 Remote Similarity NPD2240 Approved
0.6495 Remote Similarity NPD3803 Clinical (unspecified phase)
0.6491 Remote Similarity NPD2562 Approved
0.6491 Remote Similarity NPD2561 Approved
0.6489 Remote Similarity NPD8417 Discontinued
0.6484 Remote Similarity NPD6860 Clinical (unspecified phase)
0.6482 Remote Similarity NPD5192 Clinical (unspecified phase)
0.648 Remote Similarity NPD6852 Discontinued
0.648 Remote Similarity NPD3553 Approved
0.648 Remote Similarity NPD3552 Approved
0.648 Remote Similarity NPD3554 Approved
0.648 Remote Similarity NPD3555 Approved
0.6476 Remote Similarity NPD6863 Phase 2
0.6459 Remote Similarity NPD6253 Approved
0.6452 Remote Similarity NPD7613 Discontinued
0.6452 Remote Similarity NPD4186 Clinical (unspecified phase)
0.6441 Remote Similarity NPD5747 Discontinued
0.6441 Remote Similarity NPD259 Phase 1
0.6437 Remote Similarity NPD5339 Clinical (unspecified phase)
0.6429 Remote Similarity NPD4086 Phase 1
0.6425 Remote Similarity NPD817 Approved
0.6425 Remote Similarity NPD2568 Approved
0.6425 Remote Similarity NPD5314 Approved
0.6425 Remote Similarity NPD3659 Discontinued
0.6425 Remote Similarity NPD823 Approved
0.642 Remote Similarity NPD5746 Approved
0.6404 Remote Similarity NPD4153 Approved
0.6404 Remote Similarity NPD6346 Approved
0.6391 Remote Similarity NPD2217 Approved
0.6391 Remote Similarity NPD2218 Phase 2
0.6389 Remote Similarity NPD6295 Approved
0.6389 Remote Similarity NPD6294 Approved
0.6387 Remote Similarity NPD7972 Discontinued
0.6384 Remote Similarity NPD601 Approved
0.6384 Remote Similarity NPD597 Approved
0.6384 Remote Similarity NPD598 Approved
0.6383 Remote Similarity NPD7836 Clinical (unspecified phase)
0.6373 Remote Similarity NPD8025 Phase 2
0.6369 Remote Similarity NPD4757 Clinical (unspecified phase)
0.6364 Remote Similarity NPD6390 Discontinued
0.6364 Remote Similarity NPD8022 Clinical (unspecified phase)
0.6364 Remote Similarity NPD6689 Clinical (unspecified phase)
0.6359 Remote Similarity NPD6107 Approved
0.6359 Remote Similarity NPD6676 Phase 2
0.6358 Remote Similarity NPD4659 Approved
0.6358 Remote Similarity NPD4677 Discontinued
0.6354 Remote Similarity NPD5301 Clinical (unspecified phase)
0.6354 Remote Similarity NPD5967 Approved
0.6349 Remote Similarity NPD3455 Phase 2
0.6348 Remote Similarity NPD1136 Approved
0.6348 Remote Similarity NPD1132 Approved
0.6348 Remote Similarity NPD6405 Approved
0.6348 Remote Similarity NPD1130 Approved
0.6348 Remote Similarity NPD7634 Clinical (unspecified phase)
0.6348 Remote Similarity NPD6407 Approved
0.6348 Remote Similarity NPD1423 Approved
0.6343 Remote Similarity NPD7451 Discontinued
0.6333 Remote Similarity NPD3054 Approved
0.6333 Remote Similarity NPD3052 Approved
0.6331 Remote Similarity NPD16 Approved
0.6331 Remote Similarity NPD856 Approved
0.6331 Remote Similarity NPD317 Approved
0.6331 Remote Similarity NPD318 Approved
0.6321 Remote Similarity NPD4564 Clinical (unspecified phase)
0.6321 Remote Similarity NPD4565 Clinical (unspecified phase)
0.6319 Remote Similarity NPD9570 Approved
0.6316 Remote Similarity NPD7282 Approved
0.6316 Remote Similarity NPD7267 Clinical (unspecified phase)
0.6313 Remote Similarity NPD826 Approved
0.6313 Remote Similarity NPD3061 Approved
0.6313 Remote Similarity NPD3059 Approved
0.6313 Remote Similarity NPD6623 Phase 3
0.6313 Remote Similarity NPD825 Approved
0.6313 Remote Similarity NPD3062 Approved
0.631 Remote Similarity NPD3985 Discontinued
0.6302 Remote Similarity NPD4557 Approved
0.6301 Remote Similarity NPD3072 Approved
0.6301 Remote Similarity NPD3071 Approved
0.6301 Remote Similarity NPD3073 Approved
0.6301 Remote Similarity NPD2584 Suspended
0.6292 Remote Similarity NPD3056 Clinical (unspecified phase)
0.6289 Remote Similarity NPD8070 Approved
0.6286 Remote Similarity NPD2585 Clinical (unspecified phase)
0.6284 Remote Similarity NPD3879 Approved
0.6283 Remote Similarity NPD6677 Suspended
0.628 Remote Similarity NPD5165 Clinical (unspecified phase)
0.6275 Remote Similarity NPD6967 Phase 2
0.6272 Remote Similarity NPD9568 Approved
0.6271 Remote Similarity NPD5263 Approved
0.627 Remote Similarity NPD3400 Discontinued
0.6269 Remote Similarity NPD6646 Discontinued
0.6269 Remote Similarity NPD7080 Clinical (unspecified phase)
0.6264 Remote Similarity NPD7728 Clinical (unspecified phase)
0.6263 Remote Similarity NPD3451 Clinical (unspecified phase)
0.6262 Remote Similarity NPD6377 Clinical (unspecified phase)
0.6257 Remote Similarity NPD2245 Discovery
0.6257 Remote Similarity NPD5614 Approved
0.6257 Remote Similarity NPD5613 Approved
0.6256 Remote Similarity NPD6189 Approved
0.6256 Remote Similarity NPD6188 Approved
0.625 Remote Similarity NPD4227 Discontinued
0.625 Remote Similarity NPD4151 Approved
0.625 Remote Similarity NPD8356 Approved
0.625 Remote Similarity NPD42 Phase 2
0.625 Remote Similarity NPD6042 Phase 2
0.6243 Remote Similarity NPD4762 Approved
0.6243 Remote Similarity NPD4761 Approved
0.6243 Remote Similarity NPD4706 Clinical (unspecified phase)
0.6239 Remote Similarity NPD3878 Approved
0.623 Remote Similarity NPD4173 Approved
0.623 Remote Similarity NPD4172 Approved
0.623 Remote Similarity NPD2891 Approved
0.6225 Remote Similarity NPD6557 Phase 2

  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