Natural Product: NPC474464

Natural Product ID:  NPC474464
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C27H42O6
Standard InCHIKey:  ACGOWVMZBJLEQS-ICCXABGJSA-N
Standard InCHI:  InChI=1S/C27H42O6/c1-15-11-21(29)27(32-14-15)16(2)26(31)22(33-27)13-25(30)20-6-5-17-12-18(28)7-9-23(17,3)19(20)8-10-24(25,26)4/h5,15-16,18-22,28-31H,6-14H2,1-4H3/t15-,16+,18+,19+,20-,21+,22+,23+,24+,25-,26-,27+/m1/s1
Canonical SMILES:  C[C@H]1CO[C@]2([C@H](C1)O)O[C@@H]1[C@@]([C@@H]2C)(O)[C@@]2([C@](C1)(O)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C
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
NPO27960 Dioscorea polygonoides Species Dioscoreaceae Eukaryota tubers PMID[16038563]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT924 Cell Line HSC-2 Homo sapiens IC50 > 200000 nM 15620248
NPT116 Cell Line HL-60 Homo sapiens IC50 > 200000 nM 23350733

  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 NPC474464 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
0.9897 High Similarity NPC474015
0.9896 High Similarity NPC475701
0.96 High Similarity NPC128133
0.9592 High Similarity NPC471111
0.9485 High Similarity NPC474022
0.932 High Similarity NPC19888
0.93 High Similarity NPC26798
0.9278 High Similarity NPC275865
0.9223 High Similarity NPC197231
0.9208 High Similarity NPC226642
0.9192 High Similarity NPC22634
0.9175 High Similarity NPC177818
0.9082 High Similarity NPC5358
0.9082 High Similarity NPC216260
0.9082 High Similarity NPC309493
0.9029 High Similarity NPC42482
0.9029 High Similarity NPC40440
0.8962 High Similarity NPC477810
0.8958 High Similarity NPC242419
0.8958 High Similarity NPC235126
0.8958 High Similarity NPC98193
0.8932 High Similarity NPC476541
0.8932 High Similarity NPC476539
0.8932 High Similarity NPC476540
0.8932 High Similarity NPC476538
0.8922 High Similarity NPC181845
0.8922 High Similarity NPC242748
0.8922 High Similarity NPC474569
0.8911 High Similarity NPC213190
0.89 High Similarity NPC176406
0.8868 High Similarity NPC178981
0.8857 High Similarity NPC124677
0.8857 High Similarity NPC477028
0.8857 High Similarity NPC477032
0.8846 High Similarity NPC476835
0.8846 High Similarity NPC475670
0.8846 High Similarity NPC477026
0.8846 High Similarity NPC306131
0.8846 High Similarity NPC477027
0.8846 High Similarity NPC70204
0.8835 High Similarity NPC470432
0.8835 High Similarity NPC305423
0.8835 High Similarity NPC283829
0.8835 High Similarity NPC230507
0.8835 High Similarity NPC113044
0.8835 High Similarity NPC161676
0.8835 High Similarity NPC14704
0.8824 High Similarity NPC475365
0.8824 High Similarity NPC470885
0.8824 High Similarity NPC187400
0.8824 High Similarity NPC221562
0.8812 High Similarity NPC136816
0.88 High Similarity NPC471242
0.88 High Similarity NPC324598
0.8788 High Similarity NPC243728
0.8788 High Similarity NPC473890
0.8785 High Similarity NPC167183
0.8785 High Similarity NPC32707
0.8774 High Similarity NPC477050
0.8774 High Similarity NPC254255
0.875 High Similarity NPC98696
0.8738 High Similarity NPC473923
0.8738 High Similarity NPC473476
0.8713 High Similarity NPC47566
0.8713 High Similarity NPC88000
0.8713 High Similarity NPC129372
0.8713 High Similarity NPC309425
0.8713 High Similarity NPC4831
0.8713 High Similarity NPC472023
0.8713 High Similarity NPC160734
0.87 High Similarity NPC234287
0.87 High Similarity NPC280825
0.87 High Similarity NPC158088
0.87 High Similarity NPC476895
0.8692 High Similarity NPC476693
0.8692 High Similarity NPC144068
0.8692 High Similarity NPC79900
0.8687 High Similarity NPC207617
0.8679 High Similarity NPC476547
0.8679 High Similarity NPC475247
0.8679 High Similarity NPC13190
0.8679 High Similarity NPC294129
0.8679 High Similarity NPC13193
0.8667 High Similarity NPC232054
0.8667 High Similarity NPC244086
0.8667 High Similarity NPC95051
0.8667 High Similarity NPC475550
0.8667 High Similarity NPC194207
0.8667 High Similarity NPC171073
0.8667 High Similarity NPC300557
0.8667 High Similarity NPC208383
0.8667 High Similarity NPC309278
0.8667 High Similarity NPC46190
0.8667 High Similarity NPC470433
0.8667 High Similarity NPC475333
0.8667 High Similarity NPC6806
0.8667 High Similarity NPC84956
0.8667 High Similarity NPC73243
0.8667 High Similarity NPC102016
0.8667 High Similarity NPC218571
0.8667 High Similarity NPC22779
0.8667 High Similarity NPC224098
0.8667 High Similarity NPC150372
0.8667 High Similarity NPC249265
0.8667 High Similarity NPC248746
0.8667 High Similarity NPC477809
0.8654 High Similarity NPC473469
0.8654 High Similarity NPC190395
0.8641 High Similarity NPC312774
0.8641 High Similarity NPC85593
0.8641 High Similarity NPC75608
0.8641 High Similarity NPC31430
0.8614 High Similarity NPC473200
0.8614 High Similarity NPC473790
0.8614 High Similarity NPC282669
0.8614 High Similarity NPC7341
0.86 High Similarity NPC76486
0.86 High Similarity NPC476893
0.8598 High Similarity NPC216595
0.8598 High Similarity NPC31896
0.8598 High Similarity NPC263359
0.8598 High Similarity NPC112274
0.8598 High Similarity NPC32361
0.8598 High Similarity NPC244431
0.8598 High Similarity NPC473567
0.8598 High Similarity NPC210569
0.8585 High Similarity NPC191439
0.8585 High Similarity NPC23808
0.8585 High Similarity NPC103627
0.8585 High Similarity NPC247037
0.8585 High Similarity NPC269297
0.8585 High Similarity NPC224314
0.8585 High Similarity NPC170974
0.8585 High Similarity NPC87998
0.8585 High Similarity NPC222202
0.8585 High Similarity NPC141433
0.8585 High Similarity NPC477811
0.8571 High Similarity NPC220427
0.8571 High Similarity NPC7213
0.8558 High Similarity NPC472898
0.8558 High Similarity NPC472899
0.8558 High Similarity NPC472900
0.8558 High Similarity NPC309448
0.8544 High Similarity NPC155010
0.8544 High Similarity NPC120123
0.8544 High Similarity NPC211879
0.8544 High Similarity NPC157659
0.8544 High Similarity NPC189852
0.8544 High Similarity NPC473020
0.8544 High Similarity NPC114874
0.8544 High Similarity NPC131479
0.8544 High Similarity NPC286969
0.8544 High Similarity NPC8039
0.8544 High Similarity NPC31907
0.8544 High Similarity NPC472252
0.8544 High Similarity NPC245280
0.8544 High Similarity NPC473198
0.8544 High Similarity NPC16520
0.8532 High Similarity NPC477031
0.8529 High Similarity NPC470434
0.8529 High Similarity NPC267510
0.8529 High Similarity NPC73385
0.8529 High Similarity NPC471112
0.8529 High Similarity NPC476896
0.8519 High Similarity NPC51154
0.8505 High Similarity NPC114188
0.8505 High Similarity NPC65034
0.8505 High Similarity NPC208189
0.8491 Intermediate Similarity NPC28844
0.8491 Intermediate Similarity NPC473318
0.8491 Intermediate Similarity NPC157530
0.8491 Intermediate Similarity NPC302057
0.8491 Intermediate Similarity NPC250089
0.8491 Intermediate Similarity NPC14630
0.8491 Intermediate Similarity NPC473328
0.8485 Intermediate Similarity NPC72817
0.8485 Intermediate Similarity NPC305160
0.8485 Intermediate Similarity NPC477927
0.8476 Intermediate Similarity NPC94272
0.8476 Intermediate Similarity NPC33053
0.8469 Intermediate Similarity NPC210268
0.8462 Intermediate Similarity NPC165033
0.8462 Intermediate Similarity NPC93352
0.8462 Intermediate Similarity NPC273879
0.8455 Intermediate Similarity NPC203862
0.8447 Intermediate Similarity NPC68630
0.8447 Intermediate Similarity NPC288694
0.8447 Intermediate Similarity NPC228049
0.8447 Intermediate Similarity NPC312553
0.8447 Intermediate Similarity NPC52585
0.8447 Intermediate Similarity NPC272015
0.8447 Intermediate Similarity NPC154452
0.8447 Intermediate Similarity NPC159036
0.844 Intermediate Similarity NPC11548
0.8431 Intermediate Similarity NPC469942
0.8431 Intermediate Similarity NPC471247
0.8431 Intermediate Similarity NPC91497
0.8426 Intermediate Similarity NPC42171
0.8426 Intermediate Similarity NPC231797
0.8416 Intermediate Similarity NPC475032

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC474464 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
0.8158 Intermediate Similarity NPD8033 Approved
0.8053 Intermediate Similarity NPD7327 Approved
0.8053 Intermediate Similarity NPD7328 Approved
0.7982 Intermediate Similarity NPD7516 Approved
0.7963 Intermediate Similarity NPD6412 Phase 2
0.7913 Intermediate Similarity NPD8377 Approved
0.7913 Intermediate Similarity NPD8294 Approved
0.7913 Intermediate Similarity NPD6054 Approved
0.7913 Intermediate Similarity NPD6059 Approved
0.7845 Intermediate Similarity NPD8296 Approved
0.7845 Intermediate Similarity NPD8380 Approved
0.7845 Intermediate Similarity NPD8379 Approved
0.7845 Intermediate Similarity NPD8335 Approved
0.7845 Intermediate Similarity NPD8378 Approved
0.7778 Intermediate Similarity NPD6370 Approved
0.7692 Intermediate Similarity NPD7503 Approved
0.7692 Intermediate Similarity NPD6015 Approved
0.7692 Intermediate Similarity NPD6016 Approved
0.7647 Intermediate Similarity NPD7492 Approved
0.7627 Intermediate Similarity NPD5988 Approved
0.7603 Intermediate Similarity NPD7736 Approved
0.7583 Intermediate Similarity NPD7507 Approved
0.7583 Intermediate Similarity NPD6616 Approved
0.7526 Intermediate Similarity NPD7525 Registered
0.7526 Intermediate Similarity NPD6928 Phase 2
0.7521 Intermediate Similarity NPD8293 Discontinued
0.7521 Intermediate Similarity NPD7078 Approved
0.75 Intermediate Similarity NPD8171 Discontinued
0.7398 Intermediate Similarity NPD7319 Approved
0.7353 Intermediate Similarity NPD7524 Approved
0.7317 Intermediate Similarity NPD6033 Approved
0.7292 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD6067 Discontinued
0.7228 Intermediate Similarity NPD7338 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD8449 Approved
0.7203 Intermediate Similarity NPD6009 Approved
0.7188 Intermediate Similarity NPD6942 Approved
0.7188 Intermediate Similarity NPD7339 Approved
0.7184 Intermediate Similarity NPD4751 Clinical (unspecified phase)
0.7167 Intermediate Similarity NPD6319 Approved
0.7165 Intermediate Similarity NPD8450 Suspended
0.7155 Intermediate Similarity NPD6882 Approved
0.7129 Intermediate Similarity NPD6695 Phase 3
0.7105 Intermediate Similarity NPD7320 Approved
0.7094 Intermediate Similarity NPD8133 Approved
0.7094 Intermediate Similarity NPD4632 Approved
0.708 Intermediate Similarity NPD6402 Approved
0.708 Intermediate Similarity NPD6675 Approved
0.708 Intermediate Similarity NPD5739 Approved
0.708 Intermediate Similarity NPD6008 Approved
0.708 Intermediate Similarity NPD7128 Approved
0.7071 Intermediate Similarity NPD7645 Phase 2
0.7043 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7009 Intermediate Similarity NPD8297 Approved
0.7 Intermediate Similarity NPD7638 Approved
0.6983 Remote Similarity NPD4634 Approved
0.6957 Remote Similarity NPD6881 Approved
0.6957 Remote Similarity NPD6899 Approved
0.6939 Remote Similarity NPD6933 Approved
0.6937 Remote Similarity NPD7640 Approved
0.6937 Remote Similarity NPD7639 Approved
0.6909 Remote Similarity NPD4755 Approved
0.6907 Remote Similarity NPD4784 Approved
0.6907 Remote Similarity NPD4785 Approved
0.6897 Remote Similarity NPD6372 Approved
0.6897 Remote Similarity NPD6373 Approved
0.6875 Remote Similarity NPD4243 Approved
0.687 Remote Similarity NPD5697 Approved
0.687 Remote Similarity NPD5701 Approved
0.6857 Remote Similarity NPD7750 Discontinued
0.6852 Remote Similarity NPD6399 Phase 3
0.6852 Remote Similarity NPD4202 Approved
0.6842 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6838 Remote Similarity NPD7290 Approved
0.6838 Remote Similarity NPD6883 Approved
0.6838 Remote Similarity NPD7102 Approved
0.6832 Remote Similarity NPD6930 Phase 2
0.6832 Remote Similarity NPD4748 Discontinued
0.6832 Remote Similarity NPD6931 Approved
0.681 Remote Similarity NPD6686 Approved
0.6797 Remote Similarity NPD5956 Approved
0.6786 Remote Similarity NPD4700 Approved
0.6786 Remote Similarity NPD4696 Approved
0.6786 Remote Similarity NPD5286 Approved
0.6786 Remote Similarity NPD5285 Approved
0.678 Remote Similarity NPD6847 Approved
0.678 Remote Similarity NPD8130 Phase 1
0.678 Remote Similarity NPD6650 Approved
0.678 Remote Similarity NPD6869 Approved
0.678 Remote Similarity NPD6617 Approved
0.678 Remote Similarity NPD6649 Approved
0.6777 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6777 Remote Similarity NPD7115 Discovery
0.6757 Remote Similarity NPD6083 Phase 2
0.6757 Remote Similarity NPD6084 Phase 2
0.6752 Remote Similarity NPD6014 Approved
0.6752 Remote Similarity NPD6013 Approved
0.6752 Remote Similarity NPD6012 Approved
0.6735 Remote Similarity NPD6924 Approved
0.6735 Remote Similarity NPD6926 Approved
0.6733 Remote Similarity NPD6929 Approved
0.6731 Remote Similarity NPD4786 Approved
0.6726 Remote Similarity NPD4159 Approved
0.672 Remote Similarity NPD8328 Phase 3
0.672 Remote Similarity NPD7604 Phase 2
0.67 Remote Similarity NPD6932 Approved
0.6694 Remote Similarity NPD5983 Phase 2
0.6667 Remote Similarity NPD5225 Approved
0.6667 Remote Similarity NPD4633 Approved
0.6667 Remote Similarity NPD6011 Approved
0.6667 Remote Similarity NPD5226 Approved
0.6667 Remote Similarity NPD5211 Phase 2
0.6667 Remote Similarity NPD5224 Approved
0.6639 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6614 Remote Similarity NPD6336 Discontinued
0.6609 Remote Similarity NPD5174 Approved
0.6609 Remote Similarity NPD5175 Approved
0.6606 Remote Similarity NPD7087 Discontinued
0.6583 Remote Similarity NPD6053 Discontinued
0.6579 Remote Similarity NPD5223 Approved
0.6577 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6577 Remote Similarity NPD7991 Discontinued
0.6574 Remote Similarity NPD4753 Phase 2
0.6574 Remote Similarity NPD5328 Approved
0.6574 Remote Similarity NPD6051 Approved
0.6569 Remote Similarity NPD6683 Phase 2
0.6552 Remote Similarity NPD5141 Approved
0.6549 Remote Similarity NPD4225 Approved
0.6538 Remote Similarity NPD3667 Approved
0.6535 Remote Similarity NPD5776 Phase 2
0.6535 Remote Similarity NPD6925 Approved
0.6514 Remote Similarity NPD3168 Discontinued
0.6509 Remote Similarity NPD6893 Approved
0.6505 Remote Similarity NPD7514 Phase 3
0.6505 Remote Similarity NPD7509 Discontinued
0.65 Remote Similarity NPD4190 Phase 3
0.65 Remote Similarity NPD5275 Approved
0.6496 Remote Similarity NPD4767 Approved
0.6496 Remote Similarity NPD4768 Approved
0.6495 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6471 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6471 Remote Similarity NPD7145 Approved
0.6466 Remote Similarity NPD4754 Approved
0.6455 Remote Similarity NPD8035 Phase 2
0.6455 Remote Similarity NPD6079 Approved
0.6455 Remote Similarity NPD8034 Phase 2
0.6449 Remote Similarity NPD3618 Phase 1
0.6429 Remote Similarity NPD8516 Approved
0.6429 Remote Similarity NPD8517 Approved
0.6429 Remote Similarity NPD8515 Approved
0.6429 Remote Similarity NPD7625 Phase 1
0.6429 Remote Similarity NPD5695 Phase 3
0.6429 Remote Similarity NPD8513 Phase 3
0.6423 Remote Similarity NPD6274 Approved
0.6415 Remote Similarity NPD3133 Approved
0.6415 Remote Similarity NPD3666 Approved
0.6415 Remote Similarity NPD3665 Phase 1
0.6408 Remote Similarity NPD4195 Approved
0.6404 Remote Similarity NPD5696 Approved
0.64 Remote Similarity NPD7101 Approved
0.64 Remote Similarity NPD7100 Approved
0.6387 Remote Similarity NPD4730 Approved
0.6387 Remote Similarity NPD5128 Approved
0.6387 Remote Similarity NPD4729 Approved
0.6379 Remote Similarity NPD7632 Discontinued
0.6364 Remote Similarity NPD7150 Approved
0.6364 Remote Similarity NPD7151 Approved
0.6364 Remote Similarity NPD7152 Approved
0.6355 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6346 Remote Similarity NPD7332 Phase 2
0.6339 Remote Similarity NPD7748 Approved
0.633 Remote Similarity NPD6903 Approved
0.633 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6327 Remote Similarity NPD6923 Approved
0.6327 Remote Similarity NPD6922 Approved
0.632 Remote Similarity NPD6335 Approved
0.6316 Remote Similarity NPD7902 Approved
0.6306 Remote Similarity NPD7515 Phase 2
0.6306 Remote Similarity NPD7637 Suspended
0.6299 Remote Similarity NPD6909 Approved
0.6299 Remote Similarity NPD6908 Approved
0.6299 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6296 Remote Similarity NPD7146 Approved
0.6296 Remote Similarity NPD6409 Approved
0.6296 Remote Similarity NPD7334 Approved
0.6296 Remote Similarity NPD6684 Approved
0.6296 Remote Similarity NPD5330 Approved
0.6296 Remote Similarity NPD7521 Approved
0.6293 Remote Similarity NPD5344 Discontinued
0.6286 Remote Similarity NPD6902 Approved
0.6286 Remote Similarity NPD6898 Phase 1
0.6283 Remote Similarity NPD5210 Approved
0.6283 Remote Similarity NPD4629 Approved
0.6281 Remote Similarity NPD5249 Phase 3
0.6281 Remote Similarity NPD5247 Approved
0.6281 Remote Similarity NPD5250 Approved
0.6281 Remote Similarity NPD5248 Approved
0.6281 Remote Similarity NPD5251 Approved
0.6263 Remote Similarity NPD7144 Approved
0.6263 Remote Similarity NPD7143 Approved

Structure

External Identifiers

PubChem CID   11454017
ChEMBL   CHEMBL469418
ZINC  

Physicochemical Properties

Molecular Weight:  462.30
ALogP:  -1.3674
MLogP:  3.77
XLogP:  2.136
# Rotatable Bonds:  8
Polar Surface Area:  99.38
# H-Bond Aceptor:  6
# H-Bond Donor:  4
# Rings:  6
# Heavy Atoms:  33

Download Data

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