Structure

Physi-Chem Properties

Molecular Weight:  348.19
Volume:  350.372
LogP:  1.63
LogD:  1.013
LogS:  -3.674
# Rotatable Bonds:  0
TPSA:  86.99
# H-Bond Aceptor:  5
# H-Bond Donor:  3
# Rings:  5
# Heavy Atoms:  5

MedChem Properties

QED Drug-Likeness Score:  0.576
Synthetic Accessibility Score:  7.055
Fsp3:  0.85
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  2
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.875
MDCK Permeability:  3.620418283389881e-05
Pgp-inhibitor:  0.002
Pgp-substrate:  0.013
Human Intestinal Absorption (HIA):  0.009
20% Bioavailability (F20%):  0.05
30% Bioavailability (F30%):  0.193

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.694
Plasma Protein Binding (PPB):  55.710548400878906%
Volume Distribution (VD):  1.265
Pgp-substrate:  66.50131225585938%

ADMET: Metabolism

CYP1A2-inhibitor:  0.016
CYP1A2-substrate:  0.102
CYP2C19-inhibitor:  0.013
CYP2C19-substrate:  0.649
CYP2C9-inhibitor:  0.038
CYP2C9-substrate:  0.053
CYP2D6-inhibitor:  0.004
CYP2D6-substrate:  0.304
CYP3A4-inhibitor:  0.03
CYP3A4-substrate:  0.16

ADMET: Excretion

Clearance (CL):  3.81
Half-life (T1/2):  0.608

ADMET: Toxicity

hERG Blockers:  0.157
Human Hepatotoxicity (H-HT):  0.107
Drug-inuced Liver Injury (DILI):  0.127
AMES Toxicity:  0.122
Rat Oral Acute Toxicity:  0.992
Maximum Recommended Daily Dose:  0.997
Skin Sensitization:  0.837
Carcinogencity:  0.326
Eye Corrosion:  0.013
Eye Irritation:  0.204
Respiratory Toxicity:  0.982

Download Data

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

  Natural Product: NPC309388

Natural Product ID:  NPC309388
Common Name*:   Excisanin H
IUPAC Name:   n.a.
Synonyms:  
Standard InCHIKey:  UYPLBJHUGYAYIW-FMMWVRBBSA-N
Standard InCHI:  InChI=1S/C20H28O5/c1-10-11-4-5-12-18-9-25-20(11,24)19(12,16(10)23)15(22)8-13(18)17(2,3)7-6-14(18)21/h11-15,21-22,24H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15+,18-,19-,20+/m0/s1
SMILES:  C=C1[C@@H]2CC[C@@H]3[C@]4(C1=O)[C@]2(O)OC[C@]13[C@H](C[C@H]4O)C(C)(C)CC[C@@H]1O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL518602
PubChem CID:   10066342
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000259] Prenol lipids
        • [CHEMONTID:0001551] Diterpenoids
          • [CHEMONTID:0003782] Kaurane diterpenoids

*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
NPO17628 Rabdosia excisa Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[15043413]
NPO17628 Rabdosia excisa Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17628 Rabdosia excisa Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17628 Rabdosia excisa Species Lamiaceae 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
NPT168 Cell Line P388 Mus musculus IC50 = 0.96 ug.mL-1 PMID[570858]

☑ 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 NPC309388 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 NPC475803
0.9691 High Similarity NPC12823
0.9691 High Similarity NPC4115
0.9588 High Similarity NPC202793
0.9495 High Similarity NPC55973
0.9495 High Similarity NPC469729
0.9495 High Similarity NPC469733
0.9485 High Similarity NPC139347
0.9479 High Similarity NPC14634
0.9479 High Similarity NPC471790
0.9394 High Similarity NPC469746
0.9394 High Similarity NPC67745
0.9394 High Similarity NPC471461
0.9388 High Similarity NPC13149
0.9307 High Similarity NPC471093
0.9307 High Similarity NPC473324
0.93 High Similarity NPC89860
0.93 High Similarity NPC189663
0.9278 High Similarity NPC163963
0.9278 High Similarity NPC52899
0.9278 High Similarity NPC289148
0.9216 High Similarity NPC329953
0.9216 High Similarity NPC29505
0.9216 High Similarity NPC122339
0.9208 High Similarity NPC252679
0.9208 High Similarity NPC118721
0.9208 High Similarity NPC469744
0.9192 High Similarity NPC474558
0.9184 High Similarity NPC76866
0.9184 High Similarity NPC246736
0.9184 High Similarity NPC88203
0.9184 High Similarity NPC148628
0.9184 High Similarity NPC214946
0.9184 High Similarity NPC286519
0.9184 High Similarity NPC304832
0.9175 High Similarity NPC287676
0.9149 High Similarity NPC144739
0.9149 High Similarity NPC181594
0.9126 High Similarity NPC471245
0.9126 High Similarity NPC473303
0.9118 High Similarity NPC471476
0.9109 High Similarity NPC63841
0.91 High Similarity NPC130511
0.91 High Similarity NPC307660
0.9091 High Similarity NPC216114
0.9091 High Similarity NPC87927
0.9072 High Similarity NPC16911
0.9072 High Similarity NPC78427
0.9062 High Similarity NPC13949
0.9053 High Similarity NPC104371
0.9053 High Similarity NPC101233
0.9053 High Similarity NPC153775
0.9053 High Similarity NPC29247
0.9053 High Similarity NPC111524
0.9053 High Similarity NPC261333
0.9053 High Similarity NPC292374
0.9053 High Similarity NPC91772
0.9053 High Similarity NPC129004
0.9053 High Similarity NPC289539
0.9053 High Similarity NPC215271
0.9043 High Similarity NPC299185
0.9043 High Similarity NPC476168
0.9038 High Similarity NPC471248
0.9038 High Similarity NPC471252
0.9029 High Similarity NPC63244
0.9029 High Similarity NPC213320
0.902 High Similarity NPC102741
0.901 High Similarity NPC186054
0.9 High Similarity NPC84928
0.9 High Similarity NPC98603
0.8958 High Similarity NPC231060
0.8958 High Similarity NPC470232
0.8958 High Similarity NPC84018
0.8958 High Similarity NPC138245
0.8942 High Similarity NPC145625
0.8942 High Similarity NPC473352
0.8942 High Similarity NPC474927
0.8942 High Similarity NPC471244
0.8942 High Similarity NPC473397
0.8936 High Similarity NPC80401
0.8936 High Similarity NPC261994
0.8936 High Similarity NPC180849
0.8936 High Similarity NPC470378
0.8936 High Similarity NPC149761
0.8922 High Similarity NPC232133
0.8922 High Similarity NPC473410
0.8922 High Similarity NPC469984
0.8922 High Similarity NPC471094
0.8889 High Similarity NPC46848
0.8878 High Similarity NPC471038
0.8878 High Similarity NPC474793
0.8866 High Similarity NPC140242
0.8866 High Similarity NPC329910
0.8866 High Similarity NPC135548
0.8866 High Similarity NPC264979
0.8857 High Similarity NPC94141
0.8857 High Similarity NPC132668
0.8854 High Similarity NPC470386
0.8854 High Similarity NPC191094
0.8854 High Similarity NPC475118
0.8854 High Similarity NPC470385
0.8854 High Similarity NPC302008
0.8846 High Similarity NPC471243
0.8835 High Similarity NPC469983
0.8824 High Similarity NPC96333
0.8824 High Similarity NPC471474
0.8824 High Similarity NPC88833
0.88 High Similarity NPC275990
0.8785 High Similarity NPC473304
0.8774 High Similarity NPC17165
0.8774 High Similarity NPC243354
0.8763 High Similarity NPC210214
0.8763 High Similarity NPC470229
0.8762 High Similarity NPC157929
0.875 High Similarity NPC85391
0.875 High Similarity NPC474786
0.875 High Similarity NPC320383
0.875 High Similarity NPC137104
0.875 High Similarity NPC59350
0.875 High Similarity NPC59170
0.8738 High Similarity NPC218123
0.8738 High Similarity NPC112895
0.8738 High Similarity NPC231278
0.8725 High Similarity NPC56656
0.8713 High Similarity NPC96217
0.87 High Similarity NPC148279
0.87 High Similarity NPC236585
0.8692 High Similarity NPC88945
0.8692 High Similarity NPC229752
0.8687 High Similarity NPC89099
0.8687 High Similarity NPC162459
0.8687 High Similarity NPC98837
0.8687 High Similarity NPC20479
0.8687 High Similarity NPC28864
0.8687 High Similarity NPC38296
0.8687 High Similarity NPC38471
0.8673 High Similarity NPC200054
0.8673 High Similarity NPC29410
0.8673 High Similarity NPC470387
0.866 High Similarity NPC64006
0.866 High Similarity NPC47853
0.8654 High Similarity NPC274827
0.8654 High Similarity NPC131903
0.8646 High Similarity NPC250753
0.8646 High Similarity NPC211403
0.8646 High Similarity NPC198242
0.8641 High Similarity NPC61071
0.8627 High Similarity NPC101842
0.8617 High Similarity NPC259009
0.8617 High Similarity NPC153604
0.8617 High Similarity NPC165895
0.8617 High Similarity NPC174619
0.8611 High Similarity NPC78836
0.86 High Similarity NPC470388
0.86 High Similarity NPC291785
0.86 High Similarity NPC127408
0.86 High Similarity NPC267921
0.86 High Similarity NPC156324
0.86 High Similarity NPC293866
0.86 High Similarity NPC55503
0.8586 High Similarity NPC10864
0.8571 High Similarity NPC98639
0.8571 High Similarity NPC49730
0.8571 High Similarity NPC98069
0.8571 High Similarity NPC29112
0.8558 High Similarity NPC273155
0.8557 High Similarity NPC294263
0.8544 High Similarity NPC37600
0.8544 High Similarity NPC138908
0.8544 High Similarity NPC200957
0.8544 High Similarity NPC103172
0.8544 High Similarity NPC164600
0.8529 High Similarity NPC470310
0.8529 High Similarity NPC122811
0.8529 High Similarity NPC209298
0.8529 High Similarity NPC266
0.8529 High Similarity NPC277074
0.8529 High Similarity NPC159442
0.8505 High Similarity NPC194273
0.85 High Similarity NPC26270
0.85 High Similarity NPC109059
0.85 High Similarity NPC288
0.8491 Intermediate Similarity NPC56025
0.8462 Intermediate Similarity NPC201908
0.8462 Intermediate Similarity NPC176949
0.8462 Intermediate Similarity NPC166993
0.8454 Intermediate Similarity NPC278106
0.8454 Intermediate Similarity NPC470230
0.8447 Intermediate Similarity NPC96268
0.8404 Intermediate Similarity NPC102292
0.8404 Intermediate Similarity NPC190704
0.8404 Intermediate Similarity NPC471034
0.84 Intermediate Similarity NPC96839
0.8396 Intermediate Similarity NPC130302
0.8384 Intermediate Similarity NPC41070
0.8381 Intermediate Similarity NPC211224
0.8367 Intermediate Similarity NPC82138
0.8365 Intermediate Similarity NPC295366
0.8365 Intermediate Similarity NPC285927
0.8333 Intermediate Similarity NPC252614

  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 NPC309388 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
0.7739 Intermediate Similarity NPD6054 Approved
0.7672 Intermediate Similarity NPD6015 Approved
0.7672 Intermediate Similarity NPD6016 Approved
0.7607 Intermediate Similarity NPD5988 Approved
0.7607 Intermediate Similarity NPD6370 Approved
0.7586 Intermediate Similarity NPD6059 Approved
0.7583 Intermediate Similarity NPD7736 Approved
0.7549 Intermediate Similarity NPD8034 Phase 2
0.7549 Intermediate Similarity NPD8035 Phase 2
0.7479 Intermediate Similarity NPD7492 Approved
0.7475 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7455 Intermediate Similarity NPD6412 Phase 2
0.7455 Intermediate Similarity NPD5697 Approved
0.7436 Intermediate Similarity NPD6319 Approved
0.7434 Intermediate Similarity NPD6882 Approved
0.7417 Intermediate Similarity NPD6616 Approved
0.7411 Intermediate Similarity NPD4634 Approved
0.7395 Intermediate Similarity NPD8328 Phase 3
0.7387 Intermediate Similarity NPD6881 Approved
0.7387 Intermediate Similarity NPD6899 Approved
0.7383 Intermediate Similarity NPD4696 Approved
0.7383 Intermediate Similarity NPD5286 Approved
0.7383 Intermediate Similarity NPD5285 Approved
0.7379 Intermediate Similarity NPD6079 Approved
0.7377 Intermediate Similarity NPD7319 Approved
0.7364 Intermediate Similarity NPD6675 Approved
0.7364 Intermediate Similarity NPD6008 Approved
0.7364 Intermediate Similarity NPD5739 Approved
0.7364 Intermediate Similarity NPD6402 Approved
0.7364 Intermediate Similarity NPD7128 Approved
0.7358 Intermediate Similarity NPD4755 Approved
0.7355 Intermediate Similarity NPD7078 Approved
0.7353 Intermediate Similarity NPD5328 Approved
0.7345 Intermediate Similarity NPD6649 Approved
0.7345 Intermediate Similarity NPD6650 Approved
0.7328 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7328 Intermediate Similarity NPD6009 Approved
0.7321 Intermediate Similarity NPD6014 Approved
0.7321 Intermediate Similarity NPD6013 Approved
0.7321 Intermediate Similarity NPD6372 Approved
0.7321 Intermediate Similarity NPD6012 Approved
0.7321 Intermediate Similarity NPD6373 Approved
0.7297 Intermediate Similarity NPD5701 Approved
0.7273 Intermediate Similarity NPD7507 Approved
0.7273 Intermediate Similarity NPD4788 Approved
0.7264 Intermediate Similarity NPD5222 Approved
0.7264 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7264 Intermediate Similarity NPD4697 Phase 3
0.7264 Intermediate Similarity NPD5221 Approved
0.7257 Intermediate Similarity NPD6883 Approved
0.7257 Intermediate Similarity NPD7102 Approved
0.7257 Intermediate Similarity NPD7290 Approved
0.7248 Intermediate Similarity NPD5225 Approved
0.7248 Intermediate Similarity NPD4633 Approved
0.7248 Intermediate Similarity NPD5224 Approved
0.7248 Intermediate Similarity NPD5226 Approved
0.7248 Intermediate Similarity NPD5211 Phase 2
0.7232 Intermediate Similarity NPD6011 Approved
0.7232 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7232 Intermediate Similarity NPD7320 Approved
0.7228 Intermediate Similarity NPD3618 Phase 1
0.7222 Intermediate Similarity NPD4700 Approved
0.7217 Intermediate Similarity NPD8133 Approved
0.7217 Intermediate Similarity NPD4632 Approved
0.7213 Intermediate Similarity NPD8293 Discontinued
0.7196 Intermediate Similarity NPD5173 Approved
0.7193 Intermediate Similarity NPD6847 Approved
0.7193 Intermediate Similarity NPD6869 Approved
0.7193 Intermediate Similarity NPD6617 Approved
0.7193 Intermediate Similarity NPD8130 Phase 1
0.7182 Intermediate Similarity NPD5175 Approved
0.7182 Intermediate Similarity NPD5174 Approved
0.7179 Intermediate Similarity NPD7115 Discovery
0.7158 Intermediate Similarity NPD3703 Phase 2
0.7156 Intermediate Similarity NPD5223 Approved
0.7143 Intermediate Similarity NPD6399 Phase 3
0.713 Intermediate Similarity NPD7638 Approved
0.713 Intermediate Similarity NPD8297 Approved
0.7117 Intermediate Similarity NPD5141 Approved
0.7117 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7075 Intermediate Similarity NPD7748 Approved
0.7064 Intermediate Similarity NPD7639 Approved
0.7064 Intermediate Similarity NPD7640 Approved
0.7059 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7048 Intermediate Similarity NPD7515 Phase 2
0.7037 Intermediate Similarity NPD7902 Approved
0.703 Intermediate Similarity NPD4786 Approved
0.7018 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7016 Intermediate Similarity NPD6033 Approved
0.7 Intermediate Similarity NPD3667 Approved
0.6981 Remote Similarity NPD4202 Approved
0.6949 Remote Similarity NPD6274 Approved
0.6942 Remote Similarity NPD5983 Phase 2
0.6939 Remote Similarity NPD6697 Approved
0.6939 Remote Similarity NPD6115 Approved
0.6939 Remote Similarity NPD6118 Approved
0.6939 Remote Similarity NPD6114 Approved
0.693 Remote Similarity NPD4729 Approved
0.693 Remote Similarity NPD5128 Approved
0.693 Remote Similarity NPD4730 Approved
0.6903 Remote Similarity NPD4768 Approved
0.6903 Remote Similarity NPD4767 Approved
0.6897 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6887 Remote Similarity NPD6411 Approved
0.6881 Remote Similarity NPD6083 Phase 2
0.6881 Remote Similarity NPD6084 Phase 2
0.6875 Remote Similarity NPD4754 Approved
0.6863 Remote Similarity NPD3133 Approved
0.6863 Remote Similarity NPD3665 Phase 1
0.6863 Remote Similarity NPD3666 Approved
0.6857 Remote Similarity NPD4753 Phase 2
0.6852 Remote Similarity NPD5210 Approved
0.6852 Remote Similarity NPD4629 Approved
0.6829 Remote Similarity NPD7604 Phase 2
0.6827 Remote Similarity NPD3573 Approved
0.6818 Remote Similarity NPD4225 Approved
0.6818 Remote Similarity NPD5696 Approved
0.681 Remote Similarity NPD5250 Approved
0.681 Remote Similarity NPD5247 Approved
0.681 Remote Similarity NPD5251 Approved
0.681 Remote Similarity NPD5248 Approved
0.681 Remote Similarity NPD5249 Phase 3
0.6783 Remote Similarity NPD6686 Approved
0.6777 Remote Similarity NPD7101 Approved
0.6777 Remote Similarity NPD7100 Approved
0.6762 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6759 Remote Similarity NPD7900 Approved
0.6759 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6752 Remote Similarity NPD5216 Approved
0.6752 Remote Similarity NPD5217 Approved
0.6752 Remote Similarity NPD5215 Approved
0.675 Remote Similarity NPD6317 Approved
0.6735 Remote Similarity NPD6117 Approved
0.672 Remote Similarity NPD6336 Discontinued
0.6698 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6698 Remote Similarity NPD6101 Approved
0.6697 Remote Similarity NPD5695 Phase 3
0.6694 Remote Similarity NPD6335 Approved
0.6694 Remote Similarity NPD7328 Approved
0.6694 Remote Similarity NPD7327 Approved
0.6694 Remote Similarity NPD6314 Approved
0.6694 Remote Similarity NPD6313 Approved
0.6667 Remote Similarity NPD6116 Phase 1
0.6667 Remote Similarity NPD5169 Approved
0.6667 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6868 Approved
0.6667 Remote Similarity NPD8033 Approved
0.6667 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5135 Approved
0.6639 Remote Similarity NPD7516 Approved
0.6638 Remote Similarity NPD5168 Approved
0.6637 Remote Similarity NPD7632 Discontinued
0.6634 Remote Similarity NPD6928 Phase 2
0.6632 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6632 Remote Similarity NPD3699 Clinical (unspecified phase)
0.661 Remote Similarity NPD5127 Approved
0.6606 Remote Similarity NPD5282 Discontinued
0.6585 Remote Similarity NPD8377 Approved
0.6585 Remote Similarity NPD8294 Approved
0.6571 Remote Similarity NPD6409 Approved
0.6571 Remote Similarity NPD7146 Approved
0.6571 Remote Similarity NPD6684 Approved
0.6571 Remote Similarity NPD5330 Approved
0.6571 Remote Similarity NPD7521 Approved
0.6571 Remote Similarity NPD7334 Approved
0.656 Remote Similarity NPD6067 Discontinued
0.6545 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6538 Remote Similarity NPD3668 Phase 3
0.6532 Remote Similarity NPD6909 Approved
0.6532 Remote Similarity NPD8378 Approved
0.6532 Remote Similarity NPD6921 Approved
0.6532 Remote Similarity NPD6908 Approved
0.6532 Remote Similarity NPD8380 Approved
0.6532 Remote Similarity NPD8379 Approved
0.6532 Remote Similarity NPD8296 Approved
0.6532 Remote Similarity NPD8335 Approved
0.6531 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6514 Remote Similarity NPD5778 Approved
0.6514 Remote Similarity NPD5779 Approved
0.6512 Remote Similarity NPD5956 Approved
0.6505 Remote Similarity NPD4223 Phase 3
0.6505 Remote Similarity NPD4221 Approved
0.6471 Remote Similarity NPD7525 Registered
0.6465 Remote Similarity NPD3702 Approved
0.6458 Remote Similarity NPD3698 Phase 2
0.6449 Remote Similarity NPD6903 Approved
0.6449 Remote Similarity NPD6672 Approved
0.6449 Remote Similarity NPD5737 Approved
0.6446 Remote Similarity NPD5167 Approved
0.6441 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6422 Remote Similarity NPD7637 Suspended
0.6418 Remote Similarity NPD6333 Approved
0.6418 Remote Similarity NPD6334 Approved
0.6417 Remote Similarity NPD6053 Discontinued
0.6415 Remote Similarity NPD5279 Phase 3
0.64 Remote Similarity NPD7503 Approved
0.64 Remote Similarity NPD8515 Approved
0.64 Remote Similarity NPD8516 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