Structure

Physi-Chem Properties

Molecular Weight:  446.38
Volume:  499.648
LogP:  5.463
LogD:  4.969
LogS:  -5.684
# Rotatable Bonds:  6
TPSA:  49.69
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  4
# Heavy Atoms:  3

MedChem Properties

QED Drug-Likeness Score:  0.475
Synthetic Accessibility Score:  4.866
Fsp3:  0.931
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Rejected
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:  -4.697
MDCK Permeability:  1.3088214473100379e-05
Pgp-inhibitor:  0.995
Pgp-substrate:  0.92
Human Intestinal Absorption (HIA):  0.006
20% Bioavailability (F20%):  0.952
30% Bioavailability (F30%):  0.452

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.108
Plasma Protein Binding (PPB):  96.7901840209961%
Volume Distribution (VD):  1.368
Pgp-substrate:  2.007864475250244%

ADMET: Metabolism

CYP1A2-inhibitor:  0.054
CYP1A2-substrate:  0.573
CYP2C19-inhibitor:  0.05
CYP2C19-substrate:  0.94
CYP2C9-inhibitor:  0.168
CYP2C9-substrate:  0.055
CYP2D6-inhibitor:  0.009
CYP2D6-substrate:  0.142
CYP3A4-inhibitor:  0.414
CYP3A4-substrate:  0.779

ADMET: Excretion

Clearance (CL):  8.17
Half-life (T1/2):  0.088

ADMET: Toxicity

hERG Blockers:  0.482
Human Hepatotoxicity (H-HT):  0.188
Drug-inuced Liver Injury (DILI):  0.171
AMES Toxicity:  0.009
Rat Oral Acute Toxicity:  0.096
Maximum Recommended Daily Dose:  0.042
Skin Sensitization:  0.346
Carcinogencity:  0.039
Eye Corrosion:  0.005
Eye Irritation:  0.043
Respiratory Toxicity:  0.848

Download Data

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

  Natural Product: NPC474759

Natural Product ID:  NPC474759
Common Name*:   Schleicherastatin 3
IUPAC Name:   (3S,7R,8S,9S,10R,13R,14S)-17-[(2S,3R,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-7-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Synonyms:   Schleicherastatin 3
Standard InCHIKey:  UYEMZAOCHUCHMG-GVTGRELXSA-N
Standard InCHI:  InChI=1S/C29H50O3/c1-17(2)18(3)14-25(31)19(4)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(30)15-20(28)16-26(27)32-7/h16-19,21-27,30-31H,8-15H2,1-7H3/t18-,19+,21+,22?,23+,24+,25-,26+,27+,28+,29-/m1/s1
SMILES:  CC(C)C(C)CC(C(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)OC)C)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL481654
PubChem CID:   44575191
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000258] Steroids and steroid derivatives
        • [CHEMONTID:0001445] Bile acids, alcohols and derivatives
          • [CHEMONTID:0002194] Hydroxy bile acids, alcohols and derivatives
            • [CHEMONTID:0000516] Dihydroxy bile acids, alcohols 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
NPO33309 schleichera oleosa Species Sapindaceae Eukaryota n.a. n.a. n.a. PMID[10650082]

☑ 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 GI50 = 1.2 ug.mL-1 PMID[464760]

☑ 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 NPC474759 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 NPC474683
1.0 High Similarity NPC7505
1.0 High Similarity NPC474752
1.0 High Similarity NPC474731
1.0 High Similarity NPC82986
0.961 High Similarity NPC470049
0.9494 High Similarity NPC274448
0.9494 High Similarity NPC266511
0.9494 High Similarity NPC157257
0.9474 High Similarity NPC28862
0.9474 High Similarity NPC81306
0.9474 High Similarity NPC109546
0.9474 High Similarity NPC84694
0.9474 High Similarity NPC47982
0.9474 High Similarity NPC143182
0.9367 High Similarity NPC470077
0.9351 High Similarity NPC234193
0.9342 High Similarity NPC473943
0.9342 High Similarity NPC474216
0.9333 High Similarity NPC107059
0.9333 High Similarity NPC321381
0.9333 High Similarity NPC321016
0.9259 High Similarity NPC149224
0.9241 High Similarity NPC475789
0.9231 High Similarity NPC264245
0.9231 High Similarity NPC209620
0.9231 High Similarity NPC47761
0.9231 High Similarity NPC23852
0.9221 High Similarity NPC30986
0.9221 High Similarity NPC209430
0.9211 High Similarity NPC155986
0.9211 High Similarity NPC198968
0.9211 High Similarity NPC318495
0.92 High Similarity NPC288035
0.92 High Similarity NPC134847
0.92 High Similarity NPC285893
0.92 High Similarity NPC28657
0.92 High Similarity NPC136188
0.92 High Similarity NPC304309
0.92 High Similarity NPC22105
0.92 High Similarity NPC230301
0.92 High Similarity NPC162742
0.9114 High Similarity NPC50964
0.9114 High Similarity NPC101462
0.9114 High Similarity NPC189972
0.9114 High Similarity NPC49964
0.9103 High Similarity NPC241290
0.9103 High Similarity NPC209944
0.9103 High Similarity NPC164840
0.9091 High Similarity NPC477522
0.9091 High Similarity NPC87604
0.9079 High Similarity NPC247325
0.9079 High Similarity NPC300324
0.9079 High Similarity NPC113733
0.9079 High Similarity NPC244488
0.9079 High Similarity NPC240604
0.9 High Similarity NPC474634
0.9 High Similarity NPC317458
0.9 High Similarity NPC470558
0.8974 High Similarity NPC328714
0.8961 High Similarity NPC34019
0.8947 High Similarity NPC257347
0.8947 High Similarity NPC141071
0.8947 High Similarity NPC471723
0.8929 High Similarity NPC295668
0.8916 High Similarity NPC471952
0.8889 High Similarity NPC474047
0.8889 High Similarity NPC185568
0.8889 High Similarity NPC205845
0.8875 High Similarity NPC5985
0.8861 High Similarity NPC26117
0.8846 High Similarity NPC76931
0.8846 High Similarity NPC477514
0.8846 High Similarity NPC18603
0.8846 High Similarity NPC275910
0.8846 High Similarity NPC307965
0.8831 High Similarity NPC129165
0.8831 High Similarity NPC134330
0.8831 High Similarity NPC189883
0.8831 High Similarity NPC96319
0.8824 High Similarity NPC234335
0.875 High Similarity NPC474531
0.875 High Similarity NPC470383
0.8734 High Similarity NPC1319
0.8718 High Similarity NPC214570
0.8684 High Similarity NPC474140
0.8684 High Similarity NPC471799
0.8675 High Similarity NPC293287
0.8675 High Similarity NPC152808
0.8675 High Similarity NPC6391
0.8675 High Similarity NPC261266
0.8659 High Similarity NPC238485
0.8642 High Similarity NPC304285
0.8642 High Similarity NPC296701
0.8642 High Similarity NPC87489
0.8642 High Similarity NPC202389
0.8642 High Similarity NPC470614
0.8642 High Similarity NPC1272
0.8642 High Similarity NPC218616
0.8625 High Similarity NPC236112
0.8621 High Similarity NPC127718
0.8621 High Similarity NPC65402
0.8608 High Similarity NPC167037
0.8608 High Similarity NPC476314
0.8608 High Similarity NPC83351
0.8608 High Similarity NPC138621
0.8608 High Similarity NPC167891
0.8608 High Similarity NPC244385
0.8608 High Similarity NPC6978
0.8608 High Similarity NPC285761
0.8605 High Similarity NPC471453
0.859 High Similarity NPC470362
0.859 High Similarity NPC73875
0.859 High Similarity NPC237460
0.859 High Similarity NPC46160
0.859 High Similarity NPC202642
0.8571 High Similarity NPC469593
0.8571 High Similarity NPC469534
0.8571 High Similarity NPC469533
0.8571 High Similarity NPC471797
0.8554 High Similarity NPC474349
0.8554 High Similarity NPC474189
0.8554 High Similarity NPC318390
0.8537 High Similarity NPC470384
0.8523 High Similarity NPC8774
0.8506 High Similarity NPC307776
0.85 High Similarity NPC80530
0.85 High Similarity NPC273410
0.8481 Intermediate Similarity NPC91594
0.8471 Intermediate Similarity NPC474668
0.8462 Intermediate Similarity NPC322353
0.8462 Intermediate Similarity NPC118508
0.8462 Intermediate Similarity NPC121744
0.8452 Intermediate Similarity NPC474970
0.8434 Intermediate Similarity NPC59453
0.8434 Intermediate Similarity NPC221758
0.8434 Intermediate Similarity NPC33913
0.8434 Intermediate Similarity NPC124172
0.8434 Intermediate Similarity NPC209802
0.8434 Intermediate Similarity NPC472265
0.8434 Intermediate Similarity NPC231310
0.8427 Intermediate Similarity NPC288970
0.8427 Intermediate Similarity NPC98457
0.8427 Intermediate Similarity NPC78473
0.8427 Intermediate Similarity NPC227583
0.8427 Intermediate Similarity NPC12103
0.8421 Intermediate Similarity NPC34834
0.8415 Intermediate Similarity NPC248886
0.8415 Intermediate Similarity NPC155521
0.8415 Intermediate Similarity NPC30166
0.8415 Intermediate Similarity NPC201852
0.8409 Intermediate Similarity NPC144202
0.84 Intermediate Similarity NPC160209
0.84 Intermediate Similarity NPC208999
0.8395 Intermediate Similarity NPC102253
0.8395 Intermediate Similarity NPC322313
0.8395 Intermediate Similarity NPC236237
0.8395 Intermediate Similarity NPC13554
0.8391 Intermediate Similarity NPC177641
0.8375 Intermediate Similarity NPC65897
0.8375 Intermediate Similarity NPC186191
0.8375 Intermediate Similarity NPC302041
0.8375 Intermediate Similarity NPC85346
0.8375 Intermediate Similarity NPC205455
0.8372 Intermediate Similarity NPC477606
0.8372 Intermediate Similarity NPC146554
0.8372 Intermediate Similarity NPC470361
0.8372 Intermediate Similarity NPC473647
0.8333 Intermediate Similarity NPC243342
0.8333 Intermediate Similarity NPC471224
0.8333 Intermediate Similarity NPC27395
0.8333 Intermediate Similarity NPC470360
0.8333 Intermediate Similarity NPC126815
0.8333 Intermediate Similarity NPC291634
0.8333 Intermediate Similarity NPC477138
0.8333 Intermediate Similarity NPC329090
0.8313 Intermediate Similarity NPC470047
0.8313 Intermediate Similarity NPC82623
0.8313 Intermediate Similarity NPC470046
0.8313 Intermediate Similarity NPC134481
0.8312 Intermediate Similarity NPC242001
0.8295 Intermediate Similarity NPC27531
0.8293 Intermediate Similarity NPC476646
0.8276 Intermediate Similarity NPC11216
0.8276 Intermediate Similarity NPC204188
0.8276 Intermediate Similarity NPC329596
0.8276 Intermediate Similarity NPC3345
0.8276 Intermediate Similarity NPC48010
0.8276 Intermediate Similarity NPC291484
0.8276 Intermediate Similarity NPC80561
0.8272 Intermediate Similarity NPC472463
0.8272 Intermediate Similarity NPC153987
0.8272 Intermediate Similarity NPC44083
0.8256 Intermediate Similarity NPC133588
0.8256 Intermediate Similarity NPC67872
0.825 Intermediate Similarity NPC471798
0.825 Intermediate Similarity NPC470758
0.825 Intermediate Similarity NPC470711
0.8235 Intermediate Similarity NPC477604
0.8235 Intermediate Similarity NPC94462

  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 NPC474759 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
0.92 High Similarity NPD6942 Approved
0.92 High Similarity NPD7339 Approved
0.8831 High Similarity NPD3701 Clinical (unspecified phase)
0.8434 Intermediate Similarity NPD4786 Approved
0.8395 Intermediate Similarity NPD7525 Registered
0.8353 Intermediate Similarity NPD4751 Clinical (unspecified phase)
0.8333 Intermediate Similarity NPD6924 Approved
0.8333 Intermediate Similarity NPD6926 Approved
0.8193 Intermediate Similarity NPD3667 Approved
0.8125 Intermediate Similarity NPD6933 Approved
0.8101 Intermediate Similarity NPD4784 Approved
0.8101 Intermediate Similarity NPD4785 Approved
0.8077 Intermediate Similarity NPD7150 Approved
0.8077 Intermediate Similarity NPD4243 Approved
0.8077 Intermediate Similarity NPD7152 Approved
0.8077 Intermediate Similarity NPD7151 Approved
0.8052 Intermediate Similarity NPD6923 Approved
0.8052 Intermediate Similarity NPD6922 Approved
0.8049 Intermediate Similarity NPD6929 Approved
0.8049 Intermediate Similarity NPD7645 Phase 2
0.7952 Intermediate Similarity NPD6931 Approved
0.7952 Intermediate Similarity NPD6930 Phase 2
0.7949 Intermediate Similarity NPD7144 Approved
0.7949 Intermediate Similarity NPD7143 Approved
0.7882 Intermediate Similarity NPD6695 Phase 3
0.7805 Intermediate Similarity NPD5776 Phase 2
0.7805 Intermediate Similarity NPD6925 Approved
0.7791 Intermediate Similarity NPD7338 Clinical (unspecified phase)
0.7753 Intermediate Similarity NPD5328 Approved
0.7753 Intermediate Similarity NPD6051 Approved
0.7738 Intermediate Similarity NPD4748 Discontinued
0.7738 Intermediate Similarity NPD7514 Phase 3
0.7711 Intermediate Similarity NPD7145 Approved
0.7711 Intermediate Similarity NPD7322 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD6399 Phase 3
0.766 Intermediate Similarity NPD7638 Approved
0.7647 Intermediate Similarity NPD6902 Approved
0.7614 Intermediate Similarity NPD3618 Phase 1
0.759 Intermediate Similarity NPD6932 Approved
0.7586 Intermediate Similarity NPD3665 Phase 1
0.7586 Intermediate Similarity NPD3666 Approved
0.7586 Intermediate Similarity NPD3133 Approved
0.7582 Intermediate Similarity NPD6079 Approved
0.7579 Intermediate Similarity NPD7640 Approved
0.7579 Intermediate Similarity NPD7639 Approved
0.7561 Intermediate Similarity NPD4190 Phase 3
0.7561 Intermediate Similarity NPD8264 Approved
0.7561 Intermediate Similarity NPD5275 Approved
0.7529 Intermediate Similarity NPD7332 Phase 2
0.7529 Intermediate Similarity NPD7509 Discontinued
0.7528 Intermediate Similarity NPD7750 Discontinued
0.7528 Intermediate Similarity NPD7524 Approved
0.75 Intermediate Similarity NPD6893 Approved
0.7412 Intermediate Similarity NPD4195 Approved
0.7412 Intermediate Similarity NPD6683 Phase 2
0.7386 Intermediate Similarity NPD3668 Phase 3
0.7312 Intermediate Similarity NPD4202 Approved
0.7241 Intermediate Similarity NPD6898 Phase 1
0.7222 Intermediate Similarity NPD5279 Phase 3
0.7204 Intermediate Similarity NPD7087 Discontinued
0.7174 Intermediate Similarity NPD4753 Phase 2
0.7159 Intermediate Similarity NPD4223 Phase 3
0.7159 Intermediate Similarity NPD4221 Approved
0.7143 Intermediate Similarity NPD4159 Approved
0.7111 Intermediate Similarity NPD5329 Approved
0.7111 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD5222 Approved
0.7083 Intermediate Similarity NPD4697 Phase 3
0.7083 Intermediate Similarity NPD5221 Approved
0.7083 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7033 Intermediate Similarity NPD6409 Approved
0.7033 Intermediate Similarity NPD7146 Approved
0.7033 Intermediate Similarity NPD6684 Approved
0.7033 Intermediate Similarity NPD5330 Approved
0.7033 Intermediate Similarity NPD7521 Approved
0.7033 Intermediate Similarity NPD7334 Approved
0.7021 Intermediate Similarity NPD7637 Suspended
0.701 Intermediate Similarity NPD5173 Approved
0.701 Intermediate Similarity NPD4755 Approved
0.701 Intermediate Similarity NPD6084 Phase 2
0.701 Intermediate Similarity NPD6083 Phase 2
0.7009 Intermediate Similarity NPD7115 Discovery
0.7 Intermediate Similarity NPD4197 Approved
0.6939 Remote Similarity NPD4225 Approved
0.69 Remote Similarity NPD7632 Discontinued
0.69 Remote Similarity NPD5211 Phase 2
0.6889 Remote Similarity NPD4788 Approved
0.6882 Remote Similarity NPD5737 Approved
0.6882 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6882 Remote Similarity NPD6672 Approved
0.6882 Remote Similarity NPD6903 Approved
0.6869 Remote Similarity NPD5285 Approved
0.6869 Remote Similarity NPD5286 Approved
0.6869 Remote Similarity NPD4700 Approved
0.6869 Remote Similarity NPD4696 Approved
0.6863 Remote Similarity NPD6402 Approved
0.6863 Remote Similarity NPD7128 Approved
0.6863 Remote Similarity NPD5739 Approved
0.6863 Remote Similarity NPD6675 Approved
0.6848 Remote Similarity NPD5205 Approved
0.6848 Remote Similarity NPD4138 Approved
0.6848 Remote Similarity NPD4689 Approved
0.6848 Remote Similarity NPD4688 Approved
0.6848 Remote Similarity NPD4690 Approved
0.6848 Remote Similarity NPD4693 Phase 3
0.6842 Remote Similarity NPD7515 Phase 2
0.6804 Remote Similarity NPD4629 Approved
0.6804 Remote Similarity NPD5210 Approved
0.68 Remote Similarity NPD5223 Approved
0.6768 Remote Similarity NPD5290 Discontinued
0.6765 Remote Similarity NPD5141 Approved
0.6747 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6733 Remote Similarity NPD5224 Approved
0.6733 Remote Similarity NPD5225 Approved
0.6733 Remote Similarity NPD5226 Approved
0.6733 Remote Similarity NPD4633 Approved
0.6731 Remote Similarity NPD7320 Approved
0.6731 Remote Similarity NPD6881 Approved
0.6731 Remote Similarity NPD6899 Approved
0.6709 Remote Similarity NPD368 Approved
0.6705 Remote Similarity NPD3617 Approved
0.6702 Remote Similarity NPD4723 Approved
0.6702 Remote Similarity NPD4722 Approved
0.6701 Remote Similarity NPD7748 Approved
0.6667 Remote Similarity NPD5690 Phase 2
0.6667 Remote Similarity NPD5280 Approved
0.6667 Remote Similarity NPD4787 Phase 1
0.6667 Remote Similarity NPD4754 Approved
0.6667 Remote Similarity NPD6372 Approved
0.6667 Remote Similarity NPD8035 Phase 2
0.6667 Remote Similarity NPD4623 Approved
0.6667 Remote Similarity NPD8034 Phase 2
0.6667 Remote Similarity NPD5175 Approved
0.6667 Remote Similarity NPD4694 Approved
0.6667 Remote Similarity NPD6373 Approved
0.6667 Remote Similarity NPD4519 Discontinued
0.6667 Remote Similarity NPD5693 Phase 1
0.6667 Remote Similarity NPD6098 Approved
0.6667 Remote Similarity NPD5174 Approved
0.6636 Remote Similarity NPD7327 Approved
0.6636 Remote Similarity NPD7328 Approved
0.6635 Remote Similarity NPD5701 Approved
0.6635 Remote Similarity NPD5697 Approved
0.6633 Remote Similarity NPD5695 Phase 3
0.663 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6607 Remote Similarity NPD8033 Approved
0.6604 Remote Similarity NPD7102 Approved
0.6604 Remote Similarity NPD6883 Approved
0.6604 Remote Similarity NPD7290 Approved
0.66 Remote Similarity NPD5696 Approved
0.6593 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6588 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6588 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6579 Remote Similarity NPD342 Phase 1
0.6577 Remote Similarity NPD7516 Approved
0.6571 Remote Similarity NPD6011 Approved
0.6562 Remote Similarity NPD7136 Phase 2
0.6559 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6556 Remote Similarity NPD4695 Discontinued
0.6542 Remote Similarity NPD6847 Approved
0.6542 Remote Similarity NPD6649 Approved
0.6542 Remote Similarity NPD6650 Approved
0.6542 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6542 Remote Similarity NPD8130 Phase 1
0.6542 Remote Similarity NPD6869 Approved
0.6542 Remote Similarity NPD6617 Approved
0.6538 Remote Similarity NPD6640 Phase 3
0.6538 Remote Similarity NPD4767 Approved
0.6538 Remote Similarity NPD4768 Approved
0.6522 Remote Similarity NPD5362 Discontinued
0.6518 Remote Similarity NPD8294 Approved
0.6518 Remote Similarity NPD8377 Approved
0.6517 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6509 Remote Similarity NPD6014 Approved
0.6509 Remote Similarity NPD6012 Approved
0.6509 Remote Similarity NPD6013 Approved
0.65 Remote Similarity NPD7902 Approved
0.6489 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6484 Remote Similarity NPD4692 Approved
0.6484 Remote Similarity NPD4139 Approved
0.6481 Remote Similarity NPD8297 Approved
0.6481 Remote Similarity NPD6053 Discontinued
0.6481 Remote Similarity NPD6882 Approved
0.6476 Remote Similarity NPD6412 Phase 2
0.6471 Remote Similarity NPD4747 Approved
0.646 Remote Similarity NPD8378 Approved
0.646 Remote Similarity NPD8335 Approved
0.646 Remote Similarity NPD8296 Approved
0.646 Remote Similarity NPD7503 Approved
0.646 Remote Similarity NPD8380 Approved
0.646 Remote Similarity NPD8379 Approved
0.6458 Remote Similarity NPD6904 Approved
0.6458 Remote Similarity NPD6080 Approved
0.6458 Remote Similarity NPD6673 Approved
0.6437 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6415 Remote Similarity NPD6686 Approved
0.6415 Remote Similarity NPD5128 Approved
0.6415 Remote Similarity NPD4729 Approved
0.6415 Remote Similarity NPD5168 Approved
0.6415 Remote Similarity NPD4730 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