Natural Product: NPC471450

Natural Product ID:  NPC471450
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C31H48O3
Standard InCHIKey:  WCMMZXFPTXDTOT-XJXHCWQRSA-N
Standard InCHI:  InChI=1S/C31H48O3/c1-20(2)10-9-11-21(3)22-14-16-29(7)23-15-17-31-24(12-13-25(32)27(31,4)5)30(23,26(33-8)34-31)19-18-28(22,29)6/h9-10,15,17,21-26,32H,1,11-14,16,18-19H2,2-8H3/b10-9+/t21-,22-,23+,24+,25+,26-,28-,29+,30+,31-/m1/s1
Canonical SMILES:  CO[C@@H]1O[C@@]23[C@H]([C@]41CC[C@]1([C@@]([C@@H]4C=C2)(C)CC[C@@H]1[C@@H](C/C=C/C(=C)C)C)C)CC[C@@H](C3(C)C)O
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO8182 Momordica charantia Species Cucurbitaceae Eukaryota PMID[17685651]
NPO8182 Momordica charantia Species Cucurbitaceae Eukaryota Roots PMID[24836069]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Ratio = 2 25163667
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens Inhibition = 41 % 20452770
NPT32 Organism Mus musculus Mus musculus Activity = 80 % 12739759
NPT32 Organism Mus musculus Mus musculus Activity = 33 % 10820137
NPT32 Organism Mus musculus Mus musculus Activity = 1.7 9822896
NPT32 Organism Mus musculus Mus musculus Activity = 4 11716514
NPT2 Others Unspecified Inhibition = 0 % 25442304
NPT2 Others Unspecified Inhibition = 18.5 % 23398362
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens Inhibition = 60 % 19781948
NPT2 Others Unspecified Inhibition = 82.7 % 18077425
NPT2 Others Unspecified Inhibition = 60.2 % 19721073
NPT80 Cell Line Raji Homo sapiens Activity = 70 % 24144848

  Similar Natural Products 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 NPC471450 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
0.9895 High Similarity NPC471889
0.9588 High Similarity NPC471888
0.9588 High Similarity NPC471887
0.9588 High Similarity NPC471886
0.9588 High Similarity NPC471885
0.9485 High Similarity NPC300399
0.9485 High Similarity NPC37207
0.9485 High Similarity NPC471482
0.9314 High Similarity NPC65034
0.9314 High Similarity NPC208189
0.9223 High Similarity NPC231797
0.9029 High Similarity NPC103627
0.9029 High Similarity NPC170974
0.9029 High Similarity NPC191439
0.8958 High Similarity NPC144202
0.8932 High Similarity NPC28844
0.8932 High Similarity NPC473328
0.8932 High Similarity NPC473318
0.8854 High Similarity NPC27531
0.8846 High Similarity NPC65155
0.8788 High Similarity NPC216260
0.8788 High Similarity NPC5358
0.87 High Similarity NPC324598
0.8673 High Similarity NPC100892
0.8673 High Similarity NPC477970
0.8614 High Similarity NPC176406
0.8571 High Similarity NPC250089
0.8571 High Similarity NPC157530
0.8571 High Similarity NPC14630
0.8571 High Similarity NPC189513
0.8558 High Similarity NPC33053
0.8505 High Similarity NPC216595
0.8505 High Similarity NPC473567
0.8485 Intermediate Similarity NPC8774
0.8485 Intermediate Similarity NPC135224
0.8485 Intermediate Similarity NPC477969
0.8447 Intermediate Similarity NPC134270
0.8431 Intermediate Similarity NPC285231
0.8431 Intermediate Similarity NPC21568
0.8431 Intermediate Similarity NPC474022
0.8407 Intermediate Similarity NPC41129
0.84 Intermediate Similarity NPC98457
0.84 Intermediate Similarity NPC227583
0.84 Intermediate Similarity NPC12103
0.8396 Intermediate Similarity NPC128133
0.8384 Intermediate Similarity NPC65402
0.8384 Intermediate Similarity NPC127718
0.8381 Intermediate Similarity NPC475074
0.8365 Intermediate Similarity NPC201880
0.8365 Intermediate Similarity NPC31430
0.8365 Intermediate Similarity NPC470321
0.8365 Intermediate Similarity NPC264867
0.8365 Intermediate Similarity NPC473207
0.8365 Intermediate Similarity NPC93352
0.8365 Intermediate Similarity NPC81567
0.8365 Intermediate Similarity NPC85593
0.8351 Intermediate Similarity NPC470819
0.835 Intermediate Similarity NPC471363
0.835 Intermediate Similarity NPC238397
0.8317 Intermediate Similarity NPC177818
0.8304 Intermediate Similarity NPC257610
0.8286 Intermediate Similarity NPC218158
0.8286 Intermediate Similarity NPC252296
0.8269 Intermediate Similarity NPC7644
0.8269 Intermediate Similarity NPC127933
0.8269 Intermediate Similarity NPC213190
0.8269 Intermediate Similarity NPC7613
0.8269 Intermediate Similarity NPC120009
0.8269 Intermediate Similarity NPC475889
0.8265 Intermediate Similarity NPC295668
0.8265 Intermediate Similarity NPC470817
0.8252 Intermediate Similarity NPC267510
0.8241 Intermediate Similarity NPC13190
0.8229 Intermediate Similarity NPC299068
0.8224 Intermediate Similarity NPC472901
0.8218 Intermediate Similarity NPC288970
0.8211 Intermediate Similarity NPC470077
0.8208 Intermediate Similarity NPC184512
0.8208 Intermediate Similarity NPC109376
0.8208 Intermediate Similarity NPC226642
0.819 Intermediate Similarity NPC75608
0.8173 Intermediate Similarity NPC22634
0.8165 Intermediate Similarity NPC475354
0.8165 Intermediate Similarity NPC112274
0.8155 Intermediate Similarity NPC477968
0.8155 Intermediate Similarity NPC20113
0.8155 Intermediate Similarity NPC161527
0.8155 Intermediate Similarity NPC228251
0.8155 Intermediate Similarity NPC477972
0.8155 Intermediate Similarity NPC219285
0.8155 Intermediate Similarity NPC477971
0.8137 Intermediate Similarity NPC98112
0.8131 Intermediate Similarity NPC38376
0.8131 Intermediate Similarity NPC235824
0.8131 Intermediate Similarity NPC224660
0.8131 Intermediate Similarity NPC80210
0.8131 Intermediate Similarity NPC470024
0.8131 Intermediate Similarity NPC311223
0.8125 Intermediate Similarity NPC470360
0.8119 Intermediate Similarity NPC471372
0.8119 Intermediate Similarity NPC472189
0.8119 Intermediate Similarity NPC471362
0.8113 Intermediate Similarity NPC172867
0.8113 Intermediate Similarity NPC472898
0.8113 Intermediate Similarity NPC472900
0.8113 Intermediate Similarity NPC474015
0.8113 Intermediate Similarity NPC26798
0.8113 Intermediate Similarity NPC472899
0.81 Intermediate Similarity NPC235126
0.81 Intermediate Similarity NPC67398
0.81 Intermediate Similarity NPC91654
0.81 Intermediate Similarity NPC310013
0.81 Intermediate Similarity NPC242419
0.81 Intermediate Similarity NPC474792
0.8095 Intermediate Similarity NPC475701
0.8095 Intermediate Similarity NPC45897
0.8091 Intermediate Similarity NPC51154
0.8081 Intermediate Similarity NPC204188
0.8081 Intermediate Similarity NPC3345
0.8081 Intermediate Similarity NPC329596
0.8081 Intermediate Similarity NPC80561
0.8081 Intermediate Similarity NPC11216
0.8081 Intermediate Similarity NPC291484
0.8077 Intermediate Similarity NPC472023
0.8077 Intermediate Similarity NPC47566
0.8077 Intermediate Similarity NPC309425
0.8077 Intermediate Similarity NPC129372
0.8077 Intermediate Similarity NPC88000
0.8077 Intermediate Similarity NPC470434
0.8077 Intermediate Similarity NPC4831
0.8077 Intermediate Similarity NPC160734
0.8073 Intermediate Similarity NPC472987
0.8073 Intermediate Similarity NPC473021
0.8058 Intermediate Similarity NPC158088
0.8058 Intermediate Similarity NPC280825
0.8058 Intermediate Similarity NPC234287
0.8056 Intermediate Similarity NPC475030
0.8056 Intermediate Similarity NPC285253
0.8056 Intermediate Similarity NPC316974
0.8056 Intermediate Similarity NPC195116
0.8056 Intermediate Similarity NPC221110
0.8056 Intermediate Similarity NPC180459
0.8056 Intermediate Similarity NPC206618
0.8041 Intermediate Similarity NPC323209
0.8039 Intermediate Similarity NPC171598
0.8039 Intermediate Similarity NPC90583
0.8039 Intermediate Similarity NPC207617
0.8037 Intermediate Similarity NPC231340
0.8037 Intermediate Similarity NPC475781
0.8037 Intermediate Similarity NPC125423
0.8037 Intermediate Similarity NPC88013
0.8036 Intermediate Similarity NPC196429
0.8036 Intermediate Similarity NPC471355
0.8036 Intermediate Similarity NPC99728
0.8036 Intermediate Similarity NPC50305
0.8036 Intermediate Similarity NPC34390
0.8036 Intermediate Similarity NPC77319
0.8036 Intermediate Similarity NPC27507
0.8036 Intermediate Similarity NPC84987
0.8036 Intermediate Similarity NPC471353
0.8036 Intermediate Similarity NPC244402
0.8036 Intermediate Similarity NPC142066
0.8036 Intermediate Similarity NPC87250
0.8036 Intermediate Similarity NPC309034
0.8036 Intermediate Similarity NPC158344
0.8036 Intermediate Similarity NPC157376
0.8036 Intermediate Similarity NPC471354
0.8036 Intermediate Similarity NPC100048
0.8036 Intermediate Similarity NPC471351
0.8036 Intermediate Similarity NPC473852
0.8036 Intermediate Similarity NPC20979
0.8036 Intermediate Similarity NPC476690
0.8036 Intermediate Similarity NPC243196
0.8036 Intermediate Similarity NPC474418
0.8036 Intermediate Similarity NPC203862
0.802 Intermediate Similarity NPC305160
0.8019 Intermediate Similarity NPC475365
0.8019 Intermediate Similarity NPC474464
0.8019 Intermediate Similarity NPC470885
0.8019 Intermediate Similarity NPC221562
0.8019 Intermediate Similarity NPC187400
0.8018 Intermediate Similarity NPC471633
0.8018 Intermediate Similarity NPC84949
0.8018 Intermediate Similarity NPC69576
0.8018 Intermediate Similarity NPC31354
0.8018 Intermediate Similarity NPC11548
0.8 Intermediate Similarity NPC97404
0.8 Intermediate Similarity NPC470571
0.8 Intermediate Similarity NPC228049
0.8 Intermediate Similarity NPC470049
0.8 Intermediate Similarity NPC41554
0.8 Intermediate Similarity NPC471082
0.8 Intermediate Similarity NPC52585
0.8 Intermediate Similarity NPC68630
0.8 Intermediate Similarity NPC136816
0.7982 Intermediate Similarity NPC316708
0.7982 Intermediate Similarity NPC101450
0.7982 Intermediate Similarity NPC119550
0.7981 Intermediate Similarity NPC473200
0.7981 Intermediate Similarity NPC469942

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC471450 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
0.7965 Intermediate Similarity NPD7328 Approved
0.7965 Intermediate Similarity NPD7327 Approved
0.7913 Intermediate Similarity NPD7503 Approved
0.7895 Intermediate Similarity NPD7516 Approved
0.7759 Intermediate Similarity NPD8378 Approved
0.7759 Intermediate Similarity NPD8335 Approved
0.7759 Intermediate Similarity NPD8296 Approved
0.7759 Intermediate Similarity NPD8380 Approved
0.7759 Intermediate Similarity NPD8379 Approved
0.7672 Intermediate Similarity NPD8294 Approved
0.7672 Intermediate Similarity NPD8377 Approved
0.7653 Intermediate Similarity NPD7338 Clinical (unspecified phase)
0.7607 Intermediate Similarity NPD8033 Approved
0.7551 Intermediate Similarity NPD6695 Phase 3
0.7423 Intermediate Similarity NPD6930 Phase 2
0.7423 Intermediate Similarity NPD7525 Registered
0.7423 Intermediate Similarity NPD6931 Approved
0.7423 Intermediate Similarity NPD7514 Phase 3
0.7395 Intermediate Similarity NPD6370 Approved
0.7383 Intermediate Similarity NPD7638 Approved
0.7355 Intermediate Similarity NPD7507 Approved
0.732 Intermediate Similarity NPD6929 Approved
0.7317 Intermediate Similarity NPD7319 Approved
0.7315 Intermediate Similarity NPD7640 Approved
0.7315 Intermediate Similarity NPD7639 Approved
0.7292 Intermediate Similarity NPD6932 Approved
0.7255 Intermediate Similarity NPD7750 Discontinued
0.7255 Intermediate Similarity NPD7524 Approved
0.7245 Intermediate Similarity NPD7332 Phase 2
0.7227 Intermediate Similarity NPD6054 Approved
0.7216 Intermediate Similarity NPD7145 Approved
0.7172 Intermediate Similarity NPD6902 Approved
0.7113 Intermediate Similarity NPD6925 Approved
0.7113 Intermediate Similarity NPD5776 Phase 2
0.7097 Intermediate Similarity NPD7736 Approved
0.7087 Intermediate Similarity NPD4751 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD6942 Approved
0.7083 Intermediate Similarity NPD6059 Approved
0.7083 Intermediate Similarity NPD7339 Approved
0.708 Intermediate Similarity NPD6412 Phase 2
0.7059 Intermediate Similarity NPD6893 Approved
0.7025 Intermediate Similarity NPD6015 Approved
0.7025 Intermediate Similarity NPD6016 Approved
0.7018 Intermediate Similarity NPD6686 Approved
0.7016 Intermediate Similarity NPD8293 Discontinued
0.6992 Remote Similarity NPD7492 Approved
0.6981 Remote Similarity NPD7637 Suspended
0.6981 Remote Similarity NPD7087 Discontinued
0.6979 Remote Similarity NPD6926 Approved
0.6979 Remote Similarity NPD6924 Approved
0.697 Remote Similarity NPD6683 Phase 2
0.697 Remote Similarity NPD7645 Phase 2
0.6967 Remote Similarity NPD5988 Approved
0.6935 Remote Similarity NPD6616 Approved
0.6923 Remote Similarity NPD6882 Approved
0.69 Remote Similarity NPD6928 Phase 2
0.688 Remote Similarity NPD7078 Approved
0.6864 Remote Similarity NPD8133 Approved
0.6837 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6837 Remote Similarity NPD6933 Approved
0.6832 Remote Similarity NPD6898 Phase 1
0.6792 Remote Similarity NPD6051 Approved
0.6774 Remote Similarity NPD6067 Discontinued
0.6771 Remote Similarity NPD7150 Approved
0.6771 Remote Similarity NPD7151 Approved
0.6771 Remote Similarity NPD7152 Approved
0.6748 Remote Similarity NPD8516 Approved
0.6748 Remote Similarity NPD8513 Phase 3
0.6748 Remote Similarity NPD8515 Approved
0.6748 Remote Similarity NPD8517 Approved
0.6733 Remote Similarity NPD7509 Discontinued
0.6726 Remote Similarity NPD7632 Discontinued
0.6724 Remote Similarity NPD6881 Approved
0.6724 Remote Similarity NPD7320 Approved
0.6724 Remote Similarity NPD6899 Approved
0.67 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6696 Remote Similarity NPD6675 Approved
0.6696 Remote Similarity NPD7128 Approved
0.6696 Remote Similarity NPD6402 Approved
0.6696 Remote Similarity NPD5739 Approved
0.6694 Remote Similarity NPD7115 Discovery
0.6694 Remote Similarity NPD6009 Approved
0.6667 Remote Similarity NPD7144 Approved
0.6667 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6079 Approved
0.6667 Remote Similarity NPD7143 Approved
0.6638 Remote Similarity NPD5697 Approved
0.6637 Remote Similarity NPD4159 Approved
0.6636 Remote Similarity NPD5328 Approved
0.6635 Remote Similarity NPD4786 Approved
0.6633 Remote Similarity NPD4785 Approved
0.6633 Remote Similarity NPD4784 Approved
0.661 Remote Similarity NPD6883 Approved
0.661 Remote Similarity NPD7102 Approved
0.661 Remote Similarity NPD7290 Approved
0.6606 Remote Similarity NPD6399 Phase 3
0.6606 Remote Similarity NPD4202 Approved
0.6606 Remote Similarity NPD8171 Discontinued
0.6598 Remote Similarity NPD4243 Approved
0.6579 Remote Similarity NPD5211 Phase 2
0.6566 Remote Similarity NPD8264 Approved
0.6562 Remote Similarity NPD6923 Approved
0.6562 Remote Similarity NPD6922 Approved
0.6562 Remote Similarity NPD6033 Approved
0.6555 Remote Similarity NPD8130 Phase 1
0.6555 Remote Similarity NPD6617 Approved
0.6555 Remote Similarity NPD6847 Approved
0.6555 Remote Similarity NPD6649 Approved
0.6555 Remote Similarity NPD6869 Approved
0.6555 Remote Similarity NPD6650 Approved
0.6552 Remote Similarity NPD6008 Approved
0.6549 Remote Similarity NPD6648 Approved
0.6549 Remote Similarity NPD4696 Approved
0.6549 Remote Similarity NPD5285 Approved
0.6549 Remote Similarity NPD5286 Approved
0.6532 Remote Similarity NPD7741 Discontinued
0.6525 Remote Similarity NPD6012 Approved
0.6525 Remote Similarity NPD6014 Approved
0.6525 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6525 Remote Similarity NPD6373 Approved
0.6525 Remote Similarity NPD6013 Approved
0.6525 Remote Similarity NPD6372 Approved
0.6518 Remote Similarity NPD4755 Approved
0.6509 Remote Similarity NPD3618 Phase 1
0.65 Remote Similarity NPD6053 Discontinued
0.65 Remote Similarity NPD8297 Approved
0.6496 Remote Similarity NPD5701 Approved
0.6491 Remote Similarity NPD5344 Discontinued
0.6471 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6466 Remote Similarity NPD5141 Approved
0.646 Remote Similarity NPD4225 Approved
0.6446 Remote Similarity NPD4632 Approved
0.6442 Remote Similarity NPD3667 Approved
0.6441 Remote Similarity NPD6011 Approved
0.6435 Remote Similarity NPD5226 Approved
0.6435 Remote Similarity NPD5224 Approved
0.6435 Remote Similarity NPD4633 Approved
0.6435 Remote Similarity NPD5225 Approved
0.6408 Remote Similarity NPD4748 Discontinued
0.6404 Remote Similarity NPD4700 Approved
0.64 Remote Similarity NPD6319 Approved
0.6379 Remote Similarity NPD5174 Approved
0.6379 Remote Similarity NPD5175 Approved
0.6372 Remote Similarity NPD6084 Phase 2
0.6372 Remote Similarity NPD6083 Phase 2
0.6364 Remote Similarity NPD8449 Approved
0.6348 Remote Similarity NPD5223 Approved
0.6333 Remote Similarity NPD4634 Approved
0.6321 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6316 Remote Similarity NPD8450 Suspended
0.6311 Remote Similarity NPD4195 Approved
0.6303 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6283 Remote Similarity NPD5221 Approved
0.6283 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6283 Remote Similarity NPD5222 Approved
0.6281 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6273 Remote Similarity NPD7136 Phase 2
0.6271 Remote Similarity NPD6640 Phase 3
0.6262 Remote Similarity NPD7520 Clinical (unspecified phase)
0.625 Remote Similarity NPD8328 Phase 3
0.625 Remote Similarity NPD7604 Phase 2
0.6241 Remote Similarity NPD7625 Phase 1
0.6238 Remote Similarity NPD4190 Phase 3
0.6238 Remote Similarity NPD5275 Approved
0.6231 Remote Similarity NPD8074 Phase 3
0.6228 Remote Similarity NPD5173 Approved
0.622 Remote Similarity NPD5983 Phase 2
0.6218 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6216 Remote Similarity NPD8035 Phase 2
0.6216 Remote Similarity NPD8034 Phase 2
0.6212 Remote Similarity NPD5956 Approved
0.6204 Remote Similarity NPD5279 Phase 3
0.6195 Remote Similarity NPD6356 Clinical (unspecified phase)
0.619 Remote Similarity NPD7100 Approved
0.619 Remote Similarity NPD7101 Approved
0.6182 Remote Similarity NPD4753 Phase 2
0.6174 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6172 Remote Similarity NPD5125 Phase 3
0.6172 Remote Similarity NPD5126 Approved
0.6168 Remote Similarity NPD3133 Approved
0.6168 Remote Similarity NPD3665 Phase 1
0.6168 Remote Similarity NPD3666 Approved
0.6167 Remote Similarity NPD4729 Approved
0.6167 Remote Similarity NPD4730 Approved
0.6161 Remote Similarity NPD5779 Approved
0.6161 Remote Similarity NPD5778 Approved
0.616 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6154 Remote Similarity NPD6336 Discontinued
0.614 Remote Similarity NPD4697 Phase 3
0.6134 Remote Similarity NPD4768 Approved
0.6134 Remote Similarity NPD4767 Approved
0.6126 Remote Similarity NPD5207 Approved
0.6126 Remote Similarity NPD3168 Discontinued
0.6111 Remote Similarity NPD6335 Approved
0.6106 Remote Similarity NPD7748 Approved
0.6102 Remote Similarity NPD4754 Approved
0.6094 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6091 Remote Similarity NPD6903 Approved
0.6087 Remote Similarity NPD7902 Approved
0.608 Remote Similarity NPD6274 Approved

Structure

External Identifiers

PubChem CID   11363365
ChEMBL   CHEMBL249658
ZINC  

Physicochemical Properties

Molecular Weight:  468.36
ALogP:  2.8451
MLogP:  4.54
XLogP:  9.077
# Rotatable Bonds:  13
Polar Surface Area:  38.69
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  5
# Heavy Atoms:  34

Download Data

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