Structure

Physi-Chem Properties

Molecular Weight:  498.33
Volume:  523.515
LogP:  4.478
LogD:  3.909
LogS:  -4.402
# Rotatable Bonds:  1
TPSA:  75.99
# H-Bond Aceptor:  5
# H-Bond Donor:  2
# Rings:  7
# Heavy Atoms:  5

MedChem Properties

QED Drug-Likeness Score:  0.447
Synthetic Accessibility Score:  6.463
Fsp3:  0.903
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Rejected
BMS Rule:  0
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.51
MDCK Permeability:  1.3152506653568707e-05
Pgp-inhibitor:  0.011
Pgp-substrate:  0.001
Human Intestinal Absorption (HIA):  0.005
20% Bioavailability (F20%):  0.056
30% Bioavailability (F30%):  0.678

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.668
Plasma Protein Binding (PPB):  93.49827575683594%
Volume Distribution (VD):  1.059
Pgp-substrate:  3.2414376735687256%

ADMET: Metabolism

CYP1A2-inhibitor:  0.006
CYP1A2-substrate:  0.938
CYP2C19-inhibitor:  0.012
CYP2C19-substrate:  0.872
CYP2C9-inhibitor:  0.065
CYP2C9-substrate:  0.056
CYP2D6-inhibitor:  0.004
CYP2D6-substrate:  0.123
CYP3A4-inhibitor:  0.875
CYP3A4-substrate:  0.744

ADMET: Excretion

Clearance (CL):  5.362
Half-life (T1/2):  0.368

ADMET: Toxicity

hERG Blockers:  0.139
Human Hepatotoxicity (H-HT):  0.411
Drug-inuced Liver Injury (DILI):  0.187
AMES Toxicity:  0.023
Rat Oral Acute Toxicity:  0.879
Maximum Recommended Daily Dose:  0.897
Skin Sensitization:  0.625
Carcinogencity:  0.606
Eye Corrosion:  0.007
Eye Irritation:  0.018
Respiratory Toxicity:  0.973

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC470311

Natural Product ID:  NPC470311
Common Name*:   YCCIEQLSDVGOIO-ULKRLTICSA-N
IUPAC Name:   n.a.
Synonyms:  
Standard InCHIKey:  YCCIEQLSDVGOIO-ULKRLTICSA-N
Standard InCHI:  InChI=1S/C31H46O5/c1-17-13-31(19(3)18(2)15-35-31)36-20-14-27(5)21-7-8-22-28(6,25(33)34)23(32)9-10-29(22)16-30(21,29)12-11-26(27,4)24(17)20/h17-18,20-24,32H,3,7-16H2,1-2,4-6H3,(H,33,34)/t17-,18?,20+,21+,22+,23+,24+,26-,27+,28+,29-,30+,31-/m1/s1
SMILES:  CC1CC2(C(=C)C(CO2)C)OC3C1C4(CCC56CC57CCC(C(C7CCC6C4(C3)C)(C)C(=O)O)O)C
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL1951412
PubChem CID:   57332645
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000258] Steroids and steroid derivatives
        • [CHEMONTID:0002321] Cycloartanols 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
NPO16384 Neoboutonia melleri Species Euphorbiaceae Eukaryota n.a. n.a. n.a. PMID[22168134]
NPO16384 Neoboutonia melleri Species Euphorbiaceae Eukaryota n.a. n.a. n.a. PMID[22206869]
NPO16384 Neoboutonia melleri Species Euphorbiaceae 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 FC = 1.3 n.a. PMID[555495]
NPT2 Others Unspecified FC = 1.2 n.a. PMID[555495]

☑ 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 NPC470311 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
0.9057 High Similarity NPC471250
0.8889 High Similarity NPC270586
0.8889 High Similarity NPC471251
0.8835 High Similarity NPC108371
0.8727 High Similarity NPC102619
0.8641 High Similarity NPC253586
0.8624 High Similarity NPC130302
0.8624 High Similarity NPC124053
0.8598 High Similarity NPC285927
0.8545 High Similarity NPC272242
0.8491 Intermediate Similarity NPC124544
0.8468 Intermediate Similarity NPC243572
0.8455 Intermediate Similarity NPC98633
0.8455 Intermediate Similarity NPC106760
0.8426 Intermediate Similarity NPC295366
0.8411 Intermediate Similarity NPC221421
0.8396 Intermediate Similarity NPC471112
0.8396 Intermediate Similarity NPC39683
0.8396 Intermediate Similarity NPC75941
0.8393 Intermediate Similarity NPC73986
0.8378 Intermediate Similarity NPC329953
0.8365 Intermediate Similarity NPC234564
0.8364 Intermediate Similarity NPC473570
0.8318 Intermediate Similarity NPC177701
0.8318 Intermediate Similarity NPC170615
0.8302 Intermediate Similarity NPC94906
0.8302 Intermediate Similarity NPC180733
0.8302 Intermediate Similarity NPC37047
0.8302 Intermediate Similarity NPC41971
0.8288 Intermediate Similarity NPC255655
0.8273 Intermediate Similarity NPC473517
0.8273 Intermediate Similarity NPC476513
0.8273 Intermediate Similarity NPC224414
0.8269 Intermediate Similarity NPC205173
0.8257 Intermediate Similarity NPC4115
0.8257 Intermediate Similarity NPC37600
0.8241 Intermediate Similarity NPC139347
0.823 Intermediate Similarity NPC285086
0.8214 Intermediate Similarity NPC11035
0.8214 Intermediate Similarity NPC94650
0.8214 Intermediate Similarity NPC56025
0.8208 Intermediate Similarity NPC472028
0.8208 Intermediate Similarity NPC16911
0.8208 Intermediate Similarity NPC78427
0.8174 Intermediate Similarity NPC156651
0.8173 Intermediate Similarity NPC3359
0.8167 Intermediate Similarity NPC117702
0.8167 Intermediate Similarity NPC471357
0.8167 Intermediate Similarity NPC469757
0.8167 Intermediate Similarity NPC146456
0.8165 Intermediate Similarity NPC13149
0.8165 Intermediate Similarity NPC202793
0.8155 Intermediate Similarity NPC130840
0.8148 Intermediate Similarity NPC475803
0.8148 Intermediate Similarity NPC309388
0.8148 Intermediate Similarity NPC68630
0.8148 Intermediate Similarity NPC52585
0.8148 Intermediate Similarity NPC228049
0.8142 Intermediate Similarity NPC40608
0.8142 Intermediate Similarity NPC470543
0.8142 Intermediate Similarity NPC476964
0.8131 Intermediate Similarity NPC287676
0.8125 Intermediate Similarity NPC471093
0.812 Intermediate Similarity NPC281840
0.8113 Intermediate Similarity NPC469810
0.8108 Intermediate Similarity NPC469733
0.8108 Intermediate Similarity NPC469729
0.8108 Intermediate Similarity NPC211224
0.8108 Intermediate Similarity NPC88744
0.8103 Intermediate Similarity NPC113448
0.8103 Intermediate Similarity NPC239293
0.8099 Intermediate Similarity NPC311534
0.8095 Intermediate Similarity NPC288906
0.8095 Intermediate Similarity NPC263135
0.8091 Intermediate Similarity NPC28791
0.8091 Intermediate Similarity NPC12823
0.8091 Intermediate Similarity NPC165405
0.8091 Intermediate Similarity NPC265127
0.8087 Intermediate Similarity NPC469820
0.8087 Intermediate Similarity NPC469823
0.8083 Intermediate Similarity NPC273962
0.8077 Intermediate Similarity NPC475061
0.8077 Intermediate Similarity NPC471902
0.8077 Intermediate Similarity NPC199543
0.8077 Intermediate Similarity NPC473690
0.8077 Intermediate Similarity NPC287118
0.8073 Intermediate Similarity NPC469985
0.8073 Intermediate Similarity NPC87927
0.8073 Intermediate Similarity NPC470310
0.807 Intermediate Similarity NPC471252
0.807 Intermediate Similarity NPC146563
0.8067 Intermediate Similarity NPC27363
0.8056 Intermediate Similarity NPC253886
0.8056 Intermediate Similarity NPC163963
0.8056 Intermediate Similarity NPC52899
0.8056 Intermediate Similarity NPC289148
0.8056 Intermediate Similarity NPC176406
0.8056 Intermediate Similarity NPC121218
0.8053 Intermediate Similarity NPC470281
0.8053 Intermediate Similarity NPC29505
0.8039 Intermediate Similarity NPC146937
0.8037 Intermediate Similarity NPC474793
0.8037 Intermediate Similarity NPC473155
0.8037 Intermediate Similarity NPC469986
0.8036 Intermediate Similarity NPC102741
0.8036 Intermediate Similarity NPC240125
0.8036 Intermediate Similarity NPC473844
0.8036 Intermediate Similarity NPC51947
0.8036 Intermediate Similarity NPC475030
0.8036 Intermediate Similarity NPC91583
0.8036 Intermediate Similarity NPC469744
0.8034 Intermediate Similarity NPC477071
0.8033 Intermediate Similarity NPC10823
0.8033 Intermediate Similarity NPC469755
0.8033 Intermediate Similarity NPC6108
0.8033 Intermediate Similarity NPC197707
0.8033 Intermediate Similarity NPC469751
0.8033 Intermediate Similarity NPC180079
0.8033 Intermediate Similarity NPC469754
0.8033 Intermediate Similarity NPC251866
0.8033 Intermediate Similarity NPC86159
0.8033 Intermediate Similarity NPC17896
0.8033 Intermediate Similarity NPC284406
0.8033 Intermediate Similarity NPC89514
0.8033 Intermediate Similarity NPC9499
0.8033 Intermediate Similarity NPC471358
0.8033 Intermediate Similarity NPC469752
0.8033 Intermediate Similarity NPC471360
0.8033 Intermediate Similarity NPC469753
0.8033 Intermediate Similarity NPC471361
0.8033 Intermediate Similarity NPC70542
0.8033 Intermediate Similarity NPC471359
0.8033 Intermediate Similarity NPC219085
0.8033 Intermediate Similarity NPC471352
0.8018 Intermediate Similarity NPC88833
0.8018 Intermediate Similarity NPC67745
0.8018 Intermediate Similarity NPC86852
0.8018 Intermediate Similarity NPC471246
0.8018 Intermediate Similarity NPC470952
0.8018 Intermediate Similarity NPC96333
0.8018 Intermediate Similarity NPC471461
0.8018 Intermediate Similarity NPC61071
0.8018 Intermediate Similarity NPC251824
0.8017 Intermediate Similarity NPC473304
0.8017 Intermediate Similarity NPC287423
0.8 Intermediate Similarity NPC241456
0.8 Intermediate Similarity NPC101842
0.8 Intermediate Similarity NPC32868
0.8 Intermediate Similarity NPC47853
0.8 Intermediate Similarity NPC54395
0.7982 Intermediate Similarity NPC76866
0.7982 Intermediate Similarity NPC304832
0.7982 Intermediate Similarity NPC88203
0.7982 Intermediate Similarity NPC474927
0.7982 Intermediate Similarity NPC193934
0.7982 Intermediate Similarity NPC94919
0.7982 Intermediate Similarity NPC471245
0.7982 Intermediate Similarity NPC271980
0.7982 Intermediate Similarity NPC148628
0.7982 Intermediate Similarity NPC214946
0.7982 Intermediate Similarity NPC31085
0.7982 Intermediate Similarity NPC246736
0.7982 Intermediate Similarity NPC286519
0.7981 Intermediate Similarity NPC471901
0.7981 Intermediate Similarity NPC475416
0.7966 Intermediate Similarity NPC470312
0.7966 Intermediate Similarity NPC108072
0.7965 Intermediate Similarity NPC49730
0.7965 Intermediate Similarity NPC472666
0.7965 Intermediate Similarity NPC98069
0.7965 Intermediate Similarity NPC42776
0.7965 Intermediate Similarity NPC163314
0.7961 Intermediate Similarity NPC213832
0.7961 Intermediate Similarity NPC57954
0.7949 Intermediate Similarity NPC471249
0.7949 Intermediate Similarity NPC469822
0.7946 Intermediate Similarity NPC469845
0.7946 Intermediate Similarity NPC55973
0.7946 Intermediate Similarity NPC61411
0.7946 Intermediate Similarity NPC63841
0.7941 Intermediate Similarity NPC134197
0.7934 Intermediate Similarity NPC47113
0.7934 Intermediate Similarity NPC469750
0.7934 Intermediate Similarity NPC174367
0.7934 Intermediate Similarity NPC250556
0.7931 Intermediate Similarity NPC469794
0.7931 Intermediate Similarity NPC72772
0.7931 Intermediate Similarity NPC88945
0.7931 Intermediate Similarity NPC137414
0.7928 Intermediate Similarity NPC231530
0.7928 Intermediate Similarity NPC164600
0.7928 Intermediate Similarity NPC278628
0.7928 Intermediate Similarity NPC103172
0.7925 Intermediate Similarity NPC157686
0.7925 Intermediate Similarity NPC259042
0.7925 Intermediate Similarity NPC210214
0.7917 Intermediate Similarity NPC204812
0.7913 Intermediate Similarity NPC471248
0.7913 Intermediate Similarity NPC178981
0.7909 Intermediate Similarity NPC471467

  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 NPC470311 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
0.807 Intermediate Similarity NPD8133 Approved
0.8033 Intermediate Similarity NPD7319 Approved
0.7934 Intermediate Similarity NPD7507 Approved
0.7706 Intermediate Similarity NPD7638 Approved
0.7661 Intermediate Similarity NPD7736 Approved
0.7647 Intermediate Similarity NPD7327 Approved
0.7647 Intermediate Similarity NPD7328 Approved
0.7642 Intermediate Similarity NPD8035 Phase 2
0.7642 Intermediate Similarity NPD8034 Phase 2
0.7636 Intermediate Similarity NPD7640 Approved
0.7636 Intermediate Similarity NPD7639 Approved
0.7603 Intermediate Similarity NPD8033 Approved
0.7583 Intermediate Similarity NPD7516 Approved
0.7573 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7561 Intermediate Similarity NPD7492 Approved
0.7521 Intermediate Similarity NPD6059 Approved
0.7521 Intermediate Similarity NPD8377 Approved
0.7521 Intermediate Similarity NPD8294 Approved
0.7521 Intermediate Similarity NPD6054 Approved
0.75 Intermediate Similarity NPD6616 Approved
0.7459 Intermediate Similarity NPD8379 Approved
0.7459 Intermediate Similarity NPD8378 Approved
0.7459 Intermediate Similarity NPD8296 Approved
0.7459 Intermediate Similarity NPD8380 Approved
0.7459 Intermediate Similarity NPD8335 Approved
0.744 Intermediate Similarity NPD7078 Approved
0.744 Intermediate Similarity NPD8293 Discontinued
0.7398 Intermediate Similarity NPD6370 Approved
0.7391 Intermediate Similarity NPD6412 Phase 2
0.7317 Intermediate Similarity NPD6016 Approved
0.7317 Intermediate Similarity NPD6015 Approved
0.7304 Intermediate Similarity NPD6008 Approved
0.7273 Intermediate Similarity NPD7115 Discovery
0.7258 Intermediate Similarity NPD5988 Approved
0.7255 Intermediate Similarity NPD6928 Phase 2
0.7227 Intermediate Similarity NPD6882 Approved
0.7217 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD7632 Discontinued
0.7179 Intermediate Similarity NPD6686 Approved
0.7179 Intermediate Similarity NPD7320 Approved
0.7179 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7155 Intermediate Similarity NPD7128 Approved
0.7155 Intermediate Similarity NPD5739 Approved
0.7155 Intermediate Similarity NPD6675 Approved
0.7155 Intermediate Similarity NPD6402 Approved
0.7131 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7091 Intermediate Similarity NPD6399 Phase 3
0.7059 Intermediate Similarity NPD6697 Approved
0.7059 Intermediate Similarity NPD6115 Approved
0.7059 Intermediate Similarity NPD6118 Approved
0.7059 Intermediate Similarity NPD6114 Approved
0.704 Intermediate Similarity NPD7503 Approved
0.7034 Intermediate Similarity NPD6899 Approved
0.7034 Intermediate Similarity NPD6881 Approved
0.6992 Remote Similarity NPD6009 Approved
0.6977 Remote Similarity NPD6033 Approved
0.6975 Remote Similarity NPD6373 Approved
0.6975 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6975 Remote Similarity NPD6372 Approved
0.6964 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6961 Remote Similarity NPD6116 Phase 1
0.696 Remote Similarity NPD6319 Approved
0.6949 Remote Similarity NPD5701 Approved
0.6949 Remote Similarity NPD5697 Approved
0.6942 Remote Similarity NPD6053 Discontinued
0.6929 Remote Similarity NPD8328 Phase 3
0.6917 Remote Similarity NPD6883 Approved
0.6917 Remote Similarity NPD7290 Approved
0.6917 Remote Similarity NPD7102 Approved
0.6863 Remote Similarity NPD6117 Approved
0.686 Remote Similarity NPD6869 Approved
0.686 Remote Similarity NPD6847 Approved
0.686 Remote Similarity NPD6650 Approved
0.686 Remote Similarity NPD8130 Phase 1
0.686 Remote Similarity NPD6649 Approved
0.686 Remote Similarity NPD6617 Approved
0.6842 Remote Similarity NPD6083 Phase 2
0.6842 Remote Similarity NPD6084 Phase 2
0.6833 Remote Similarity NPD6014 Approved
0.6833 Remote Similarity NPD6012 Approved
0.6833 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6833 Remote Similarity NPD6013 Approved
0.6803 Remote Similarity NPD8297 Approved
0.6797 Remote Similarity NPD7604 Phase 2
0.6797 Remote Similarity NPD6067 Discontinued
0.6786 Remote Similarity NPD8171 Discontinued
0.6783 Remote Similarity NPD4225 Approved
0.6772 Remote Similarity NPD8513 Phase 3
0.6772 Remote Similarity NPD8516 Approved
0.6772 Remote Similarity NPD8517 Approved
0.6772 Remote Similarity NPD8515 Approved
0.675 Remote Similarity NPD6011 Approved
0.6748 Remote Similarity NPD4632 Approved
0.6729 Remote Similarity NPD4788 Approved
0.6727 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6726 Remote Similarity NPD7748 Approved
0.6721 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6696 Remote Similarity NPD7515 Phase 2
0.6696 Remote Similarity NPD7637 Suspended
0.6696 Remote Similarity NPD7902 Approved
0.6696 Remote Similarity NPD4755 Approved
0.6667 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4786 Approved
0.6639 Remote Similarity NPD6371 Approved
0.6639 Remote Similarity NPD4634 Approved
0.6639 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6637 Remote Similarity NPD4202 Approved
0.661 Remote Similarity NPD5211 Phase 2
0.6581 Remote Similarity NPD5286 Approved
0.6581 Remote Similarity NPD5285 Approved
0.6581 Remote Similarity NPD4700 Approved
0.6581 Remote Similarity NPD4696 Approved
0.6579 Remote Similarity NPD6001 Approved
0.6577 Remote Similarity NPD6903 Approved
0.6549 Remote Similarity NPD6411 Approved
0.6545 Remote Similarity NPD7334 Approved
0.6545 Remote Similarity NPD6409 Approved
0.6545 Remote Similarity NPD7521 Approved
0.6545 Remote Similarity NPD6684 Approved
0.6545 Remote Similarity NPD5330 Approved
0.6545 Remote Similarity NPD7146 Approved
0.6525 Remote Similarity NPD1700 Approved
0.6522 Remote Similarity NPD5695 Phase 3
0.6518 Remote Similarity NPD5328 Approved
0.6512 Remote Similarity NPD6921 Approved
0.6512 Remote Similarity NPD5983 Phase 2
0.6508 Remote Similarity NPD6274 Approved
0.65 Remote Similarity NPD5141 Approved
0.6496 Remote Similarity NPD5696 Approved
0.6493 Remote Similarity NPD5956 Approved
0.6484 Remote Similarity NPD7101 Approved
0.6484 Remote Similarity NPD7100 Approved
0.6481 Remote Similarity NPD3667 Approved
0.6471 Remote Similarity NPD5226 Approved
0.6471 Remote Similarity NPD5225 Approved
0.6471 Remote Similarity NPD4633 Approved
0.6471 Remote Similarity NPD5224 Approved
0.6452 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6449 Remote Similarity NPD7525 Registered
0.6442 Remote Similarity NPD3702 Approved
0.6439 Remote Similarity NPD6336 Discontinued
0.6435 Remote Similarity NPD7900 Approved
0.6435 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6417 Remote Similarity NPD5175 Approved
0.6417 Remote Similarity NPD5174 Approved
0.6406 Remote Similarity NPD6335 Approved
0.6404 Remote Similarity NPD5693 Phase 1
0.6404 Remote Similarity NPD6079 Approved
0.6396 Remote Similarity NPD3618 Phase 1
0.6393 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6393 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6391 Remote Similarity NPD8074 Phase 3
0.6387 Remote Similarity NPD5223 Approved
0.6385 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6385 Remote Similarity NPD6908 Approved
0.6385 Remote Similarity NPD6909 Approved
0.6379 Remote Similarity NPD7991 Discontinued
0.6378 Remote Similarity NPD6940 Discontinued
0.6372 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6372 Remote Similarity NPD6101 Approved
0.6372 Remote Similarity NPD6051 Approved
0.6372 Remote Similarity NPD4753 Phase 2
0.6364 Remote Similarity NPD3133 Approved
0.6364 Remote Similarity NPD3666 Approved
0.6364 Remote Similarity NPD3665 Phase 1
0.6348 Remote Similarity NPD5779 Approved
0.6348 Remote Similarity NPD5778 Approved
0.6339 Remote Similarity NPD4250 Approved
0.6339 Remote Similarity NPD4251 Approved
0.6328 Remote Similarity NPD6317 Approved
0.6316 Remote Similarity NPD46 Approved
0.6316 Remote Similarity NPD6698 Approved
0.6316 Remote Similarity NPD5785 Approved
0.6311 Remote Similarity NPD5777 Approved
0.6311 Remote Similarity NPD4767 Approved
0.6311 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6311 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6311 Remote Similarity NPD4768 Approved
0.6286 Remote Similarity NPD3703 Phase 2
0.6283 Remote Similarity NPD6672 Approved
0.6283 Remote Similarity NPD5737 Approved
0.6281 Remote Similarity NPD4754 Approved
0.6279 Remote Similarity NPD6314 Approved
0.6279 Remote Similarity NPD6313 Approved
0.6273 Remote Similarity NPD5362 Discontinued
0.625 Remote Similarity NPD6098 Approved
0.625 Remote Similarity NPD4249 Approved
0.6239 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6228 Remote Similarity NPD6904 Approved
0.6228 Remote Similarity NPD1695 Approved
0.6228 Remote Similarity NPD6673 Approved
0.6228 Remote Similarity NPD6080 Approved
0.6216 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6214 Remote Similarity NPD4244 Approved
0.6214 Remote Similarity NPD4245 Approved
0.621 Remote Similarity NPD5128 Approved
0.621 Remote Similarity NPD4730 Approved
0.621 Remote Similarity NPD4729 Approved
0.6188 Remote Similarity NPD7799 Discontinued
0.6186 Remote Similarity NPD4697 Phase 3

  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