Natural Product: NPC477900

Natural Product ID:  NPC477900
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C39H40N2O9
Standard InCHIKey:  VGFUMHRRWVMLSI-BPLFOAJQSA-N
Standard InCHI:  InChI=1S/C39H40N2O9/c1-24-14-15-28(47-33(43)25-10-6-5-7-11-25)30-36(2)16-17-39(20-29(42)46-23-39)50-38(36,4)32(49-35(45)27-13-9-19-41-22-27)31(37(24,30)3)48-34(44)26-12-8-18-40-21-26/h5-14,18-19,21-22,28,30-32H,15-17,20,23H2,1-4H3/t28-,30?,31+,32+,36-,37+,38+,39+/m1/s1
Canonical SMILES:  O=C1OC[C@@]2(C1)CC[C@]1([C@](O2)(C)[C@@H](OC(=O)c2cccnc2)[C@@H]([C@@]2(C1[C@@H](CC=C2C)OC(=O)c1ccccc1)C)OC(=O)c1cccnc1)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
NPO16039 Scutellaria barbata Species Lamiaceae Eukaryota aerial parts Seoul, Korea PMID[26331882]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT113 Cell Line RAW264.7 Mus musculus IC50 = 20200 nM 26331882

  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 NPC477900 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 NPC477899
0.9899 High Similarity NPC235364
0.9801 High Similarity NPC26881
0.9799 High Similarity NPC477901
0.975 High Similarity NPC477903
0.9706 High Similarity NPC91125
0.9563 High Similarity NPC477906
0.9548 High Similarity NPC264674
0.951 High Similarity NPC477902
0.9417 High Similarity NPC124029
0.9406 High Similarity NPC6576
0.9406 High Similarity NPC75600
0.9406 High Similarity NPC158020
0.9406 High Similarity NPC473115
0.9406 High Similarity NPC212768
0.9406 High Similarity NPC473089
0.9353 High Similarity NPC4421
0.9324 High Similarity NPC211920
0.9265 High Similarity NPC472555
0.9223 High Similarity NPC127720
0.9223 High Similarity NPC127026
0.9216 High Similarity NPC62367
0.9179 High Similarity NPC471980
0.9171 High Similarity NPC301368
0.9171 High Similarity NPC84815
0.9171 High Similarity NPC216428
0.9167 High Similarity NPC477908
0.9167 High Similarity NPC206343
0.9151 High Similarity NPC327769
0.913 High Similarity NPC477911
0.9118 High Similarity NPC42678
0.9118 High Similarity NPC477909
0.9118 High Similarity NPC477907
0.9082 High Similarity NPC477912
0.9073 High Similarity NPC471016
0.9073 High Similarity NPC6981
0.9038 High Similarity NPC477788
0.9029 High Similarity NPC294579
0.9029 High Similarity NPC144779
0.9024 High Similarity NPC470306
0.9009 High Similarity NPC96801
0.9009 High Similarity NPC150698
0.8981 High Similarity NPC475408
0.8981 High Similarity NPC471014
0.8971 High Similarity NPC472553
0.8957 High Similarity NPC475601
0.8952 High Similarity NPC328154
0.892 High Similarity NPC475596
0.892 High Similarity NPC475303
0.892 High Similarity NPC316841
0.891 High Similarity NPC148860
0.8879 High Similarity NPC30456
0.8868 High Similarity NPC228377
0.8868 High Similarity NPC87152
0.8868 High Similarity NPC475600
0.8868 High Similarity NPC122968
0.8868 High Similarity NPC477787
0.8868 High Similarity NPC475631
0.8868 High Similarity NPC328186
0.8868 High Similarity NPC476110
0.8826 High Similarity NPC471977
0.8826 High Similarity NPC471190
0.8826 High Similarity NPC475644
0.8826 High Similarity NPC470486
0.8824 High Similarity NPC304179
0.8824 High Similarity NPC472550
0.8824 High Similarity NPC48042
0.8815 High Similarity NPC250807
0.8815 High Similarity NPC76565
0.8815 High Similarity NPC57797
0.8812 High Similarity NPC289086
0.8796 High Similarity NPC475406
0.8792 High Similarity NPC319128
0.8791 High Similarity NPC469748
0.8774 High Similarity NPC475137
0.8774 High Similarity NPC473850
0.8774 High Similarity NPC475498
0.8773 High Similarity NPC475648
0.8756 High Similarity NPC327904
0.8756 High Similarity NPC38959
0.875 High Similarity NPC477910
0.8744 High Similarity NPC473689
0.8744 High Similarity NPC292416
0.8732 High Similarity NPC473506
0.8721 High Similarity NPC253482
0.871 High Similarity NPC35208
0.871 High Similarity NPC475426
0.8704 High Similarity NPC244839
0.8704 High Similarity NPC320324
0.8704 High Similarity NPC319880
0.8704 High Similarity NPC213143
0.8702 High Similarity NPC228331
0.8692 High Similarity NPC146824
0.8683 High Similarity NPC63041
0.8664 High Similarity NPC237702
0.8654 High Similarity NPC165837
0.8651 High Similarity NPC475362
0.8624 High Similarity NPC170751
0.8606 High Similarity NPC280473
0.8606 High Similarity NPC323551
0.8565 High Similarity NPC41724
0.8565 High Similarity NPC51008
0.8531 High Similarity NPC162812
0.8491 Intermediate Similarity NPC319556
0.8483 Intermediate Similarity NPC30570
0.8483 Intermediate Similarity NPC193361
0.8483 Intermediate Similarity NPC62844
0.8433 Intermediate Similarity NPC285411
0.8433 Intermediate Similarity NPC14116
0.8429 Intermediate Similarity NPC292517
0.8409 Intermediate Similarity NPC238278
0.8404 Intermediate Similarity NPC187494
0.84 Intermediate Similarity NPC180668
0.84 Intermediate Similarity NPC471013
0.84 Intermediate Similarity NPC148896
0.8396 Intermediate Similarity NPC207531
0.8394 Intermediate Similarity NPC311196
0.8394 Intermediate Similarity NPC134384
0.8365 Intermediate Similarity NPC475835
0.8341 Intermediate Similarity NPC476467
0.8333 Intermediate Similarity NPC10904
0.8257 Intermediate Similarity NPC233727
0.8225 Intermediate Similarity NPC471015
0.8213 Intermediate Similarity NPC328928
0.8208 Intermediate Similarity NPC40919
0.8208 Intermediate Similarity NPC470189
0.8202 Intermediate Similarity NPC475533
0.8166 Intermediate Similarity NPC324619
0.8166 Intermediate Similarity NPC475315
0.8164 Intermediate Similarity NPC470279
0.8152 Intermediate Similarity NPC470190
0.8137 Intermediate Similarity NPC103230
0.8128 Intermediate Similarity NPC473833
0.8113 Intermediate Similarity NPC472752
0.8059 Intermediate Similarity NPC471978
0.8034 Intermediate Similarity NPC53255
0.8034 Intermediate Similarity NPC475301
0.8034 Intermediate Similarity NPC326930
0.8034 Intermediate Similarity NPC85879
0.8033 Intermediate Similarity NPC471979
0.8 Intermediate Similarity NPC13603
0.7956 Intermediate Similarity NPC471004
0.7922 Intermediate Similarity NPC476090
0.7887 Intermediate Similarity NPC309498
0.7634 Intermediate Similarity NPC253314
0.7432 Intermediate Similarity NPC111732
0.7395 Intermediate Similarity NPC324245
0.7395 Intermediate Similarity NPC320748
0.7388 Intermediate Similarity NPC191489
0.7373 Intermediate Similarity NPC32451
0.7373 Intermediate Similarity NPC328559
0.7361 Intermediate Similarity NPC123395
0.7354 Intermediate Similarity NPC318299
0.7339 Intermediate Similarity NPC88923
0.7339 Intermediate Similarity NPC315634
0.7339 Intermediate Similarity NPC100734
0.7336 Intermediate Similarity NPC135950
0.7327 Intermediate Similarity NPC79223
0.7321 Intermediate Similarity NPC317752
0.7281 Intermediate Similarity NPC103361
0.7276 Intermediate Similarity NPC284685
0.7269 Intermediate Similarity NPC329024
0.7252 Intermediate Similarity NPC470280
0.7207 Intermediate Similarity NPC156044
0.7188 Intermediate Similarity NPC314834
0.7183 Intermediate Similarity NPC44354
0.7161 Intermediate Similarity NPC70155
0.7156 Intermediate Similarity NPC317672
0.7156 Intermediate Similarity NPC59033
0.7149 Intermediate Similarity NPC107123
0.7136 Intermediate Similarity NPC249614
0.7136 Intermediate Similarity NPC155792
0.7136 Intermediate Similarity NPC107287
0.7131 Intermediate Similarity NPC476516
0.7125 Intermediate Similarity NPC37473
0.7117 Intermediate Similarity NPC12944
0.7117 Intermediate Similarity NPC25442
0.7107 Intermediate Similarity NPC124313
0.7106 Intermediate Similarity NPC24019
0.7095 Intermediate Similarity NPC471997
0.7085 Intermediate Similarity NPC238457
0.7083 Intermediate Similarity NPC471546
0.7082 Intermediate Similarity NPC235885
0.7071 Intermediate Similarity NPC182907
0.7071 Intermediate Similarity NPC189903
0.7069 Intermediate Similarity NPC106593
0.7064 Intermediate Similarity NPC109922
0.7061 Intermediate Similarity NPC274842
0.7059 Intermediate Similarity NPC90875
0.7054 Intermediate Similarity NPC119134
0.7054 Intermediate Similarity NPC315545
0.7054 Intermediate Similarity NPC314297
0.7051 Intermediate Similarity NPC472762
0.7046 Intermediate Similarity NPC233334
0.7043 Intermediate Similarity NPC141385
0.7042 Intermediate Similarity NPC166722
0.704 Intermediate Similarity NPC327592
0.7029 Intermediate Similarity NPC108342
0.7025 Intermediate Similarity NPC84164
0.7025 Intermediate Similarity NPC207283

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477900 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
0.799 Intermediate Similarity NPD8304 Clinical (unspecified phase)
0.7965 Intermediate Similarity NPD8468 Phase 2
0.7925 Intermediate Similarity NPD7396 Approved
0.7619 Intermediate Similarity NPD5891 Approved
0.7521 Intermediate Similarity NPD7886 Phase 2
0.7521 Intermediate Similarity NPD7885 Phase 2
0.7397 Intermediate Similarity NPD7010 Phase 3
0.7388 Intermediate Similarity NPD7708 Approved
0.7339 Intermediate Similarity NPD7803 Approved
0.7336 Intermediate Similarity NPD5975 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD3393 Approved
0.7333 Intermediate Similarity NPD3389 Approved
0.7333 Intermediate Similarity NPD3394 Approved
0.7309 Intermediate Similarity NPD7927 Clinical (unspecified phase)
0.7286 Intermediate Similarity NPD820 Phase 3
0.7276 Intermediate Similarity NPD7956 Approved
0.7276 Intermediate Similarity NPD7955 Approved
0.7244 Intermediate Similarity NPD3794 Approved
0.7244 Intermediate Similarity NPD3795 Approved
0.7228 Intermediate Similarity NPD6635 Approved
0.7131 Intermediate Similarity NPD6525 Clinical (unspecified phase)
0.7117 Intermediate Similarity NPD3947 Discontinued
0.71 Intermediate Similarity NPD4301 Approved
0.7098 Intermediate Similarity NPD2509 Approved
0.7098 Intermediate Similarity NPD2510 Approved
0.7095 Intermediate Similarity NPD1483 Discontinued
0.708 Intermediate Similarity NPD4417 Approved
0.7074 Intermediate Similarity NPD8325 Phase 3
0.7074 Intermediate Similarity NPD8326 Phase 3
0.7074 Intermediate Similarity NPD8327 Clinical (unspecified phase)
0.7056 Intermediate Similarity NPD8479 Phase 2
0.7045 Intermediate Similarity NPD6661 Clinical (unspecified phase)
0.7034 Intermediate Similarity NPD8052 Clinical (unspecified phase)
0.7023 Intermediate Similarity NPD7234 Approved
0.7023 Intermediate Similarity NPD7233 Approved
0.7013 Intermediate Similarity NPD6770 Approved
0.7004 Intermediate Similarity NPD5475 Discontinued
0.7 Intermediate Similarity NPD4987 Clinical (unspecified phase)
0.6996 Remote Similarity NPD2121 Clinical (unspecified phase)
0.6991 Remote Similarity NPD8063 Discontinued
0.6991 Remote Similarity NPD4506 Discontinued
0.6974 Remote Similarity NPD7069 Discontinued
0.6951 Remote Similarity NPD8350 Clinical (unspecified phase)
0.6951 Remote Similarity NPD5721 Clinical (unspecified phase)
0.694 Remote Similarity NPD7404 Approved
0.6935 Remote Similarity NPD9271 Approved
0.6926 Remote Similarity NPD4989 Phase 2
0.6916 Remote Similarity NPD6529 Discontinued
0.691 Remote Similarity NPD3280 Approved
0.6908 Remote Similarity NPD6446 Discontinued
0.6907 Remote Similarity NPD8289 Discontinued
0.6878 Remote Similarity NPD8485 Approved
0.6847 Remote Similarity NPD7778 Approved
0.6847 Remote Similarity NPD7777 Approved
0.6847 Remote Similarity NPD53 Approved
0.6844 Remote Similarity NPD6790 Phase 1
0.6824 Remote Similarity NPD7878 Phase 2
0.6814 Remote Similarity NPD2831 Approved
0.681 Remote Similarity NPD485 Clinical (unspecified phase)
0.6804 Remote Similarity NPD2336 Approved
0.68 Remote Similarity NPD6477 Clinical (unspecified phase)
0.6787 Remote Similarity NPD5482 Discontinued
0.6786 Remote Similarity NPD8486 Clinical (unspecified phase)
0.6773 Remote Similarity NPD4376 Phase 3
0.6766 Remote Similarity NPD1270 Approved
0.6761 Remote Similarity NPD5751 Clinical (unspecified phase)
0.6759 Remote Similarity NPD8091 Phase 3
0.6757 Remote Similarity NPD7061 Clinical (unspecified phase)
0.6743 Remote Similarity NPD6257 Clinical (unspecified phase)
0.674 Remote Similarity NPD6987 Phase 1
0.6709 Remote Similarity NPD8356 Approved
0.6694 Remote Similarity NPD5483 Clinical (unspecified phase)
0.6682 Remote Similarity NPD2307 Discontinued
0.6682 Remote Similarity NPD6226 Phase 3
0.6681 Remote Similarity NPD6657 Clinical (unspecified phase)
0.6681 Remote Similarity NPD3371 Approved
0.668 Remote Similarity NPD8412 Phase 1
0.6667 Remote Similarity NPD6791 Phase 2
0.6653 Remote Similarity NPD8409 Suspended
0.6652 Remote Similarity NPD7187 Phase 2
0.6651 Remote Similarity NPD5088 Discontinued
0.6651 Remote Similarity NPD4889 Approved
0.665 Remote Similarity NPD6026 Approved
0.6638 Remote Similarity NPD6567 Clinical (unspecified phase)
0.6638 Remote Similarity NPD4862 Clinical (unspecified phase)
0.6637 Remote Similarity NPD6479 Discontinued
0.6637 Remote Similarity NPD4601 Approved
0.6637 Remote Similarity NPD4600 Approved
0.6635 Remote Similarity NPD2511 Approved
0.6633 Remote Similarity NPD107 Approved
0.6624 Remote Similarity NPD7707 Approved
0.6623 Remote Similarity NPD6176 Phase 1
0.6614 Remote Similarity NPD4369 Phase 2
0.6612 Remote Similarity NPD3006 Discontinued
0.6612 Remote Similarity NPD5801 Clinical (unspecified phase)
0.6609 Remote Similarity NPD3816 Phase 1
0.6609 Remote Similarity NPD3815 Phase 1
0.6606 Remote Similarity NPD8360 Approved
0.6606 Remote Similarity NPD8361 Approved
0.6606 Remote Similarity NPD8435 Approved
0.6605 Remote Similarity NPD6642 Approved
0.6605 Remote Similarity NPD6641 Approved
0.66 Remote Similarity NPD8100 Phase 3
0.6598 Remote Similarity NPD8430 Approved
0.6597 Remote Similarity NPD5147 Discontinued
0.6596 Remote Similarity NPD5490 Discontinued
0.6594 Remote Similarity NPD5901 Discontinued
0.6594 Remote Similarity NPD6323 Clinical (unspecified phase)
0.6591 Remote Similarity NPD8021 Approved
0.6591 Remote Similarity NPD8020 Approved
0.6591 Remote Similarity NPD4948 Discontinued
0.6584 Remote Similarity NPD7688 Phase 1
0.6584 Remote Similarity NPD8372 Clinical (unspecified phase)
0.6582 Remote Similarity NPD6955 Clinical (unspecified phase)
0.658 Remote Similarity NPD7191 Phase 2
0.658 Remote Similarity NPD7467 Discontinued
0.658 Remote Similarity NPD7947 Clinical (unspecified phase)
0.6575 Remote Similarity NPD4926 Clinical (unspecified phase)
0.6575 Remote Similarity NPD8370 Discontinued
0.6574 Remote Similarity NPD8358 Approved
0.6574 Remote Similarity NPD6276 Discontinued
0.6567 Remote Similarity NPD7470 Discontinued
0.6566 Remote Similarity NPD8467 Approved
0.6566 Remote Similarity NPD8465 Approved
0.6566 Remote Similarity NPD8466 Approved
0.6565 Remote Similarity NPD7957 Phase 1
0.6565 Remote Similarity NPD7958 Clinical (unspecified phase)
0.6565 Remote Similarity NPD6732 Clinical (unspecified phase)
0.6564 Remote Similarity NPD4501 Approved
0.6564 Remote Similarity NPD4396 Clinical (unspecified phase)
0.6564 Remote Similarity NPD4500 Approved
0.6562 Remote Similarity NPD4427 Phase 2
0.6556 Remote Similarity NPD7426 Phase 1
0.6553 Remote Similarity NPD8112 Clinical (unspecified phase)
0.655 Remote Similarity NPD5513 Phase 2
0.6547 Remote Similarity NPD3924 Approved
0.6547 Remote Similarity NPD3923 Approved
0.6547 Remote Similarity NPD3921 Approved
0.6547 Remote Similarity NPD3922 Approved
0.6545 Remote Similarity NPD4375 Approved
0.6543 Remote Similarity NPD4952 Phase 3
0.654 Remote Similarity NPD7395 Discontinued
0.654 Remote Similarity NPD1926 Approved
0.6538 Remote Similarity NPD2582 Approved
0.6538 Remote Similarity NPD5866 Approved
0.6538 Remote Similarity NPD5450 Discontinued
0.6538 Remote Similarity NPD2581 Approved
0.6537 Remote Similarity NPD7562 Approved
0.6532 Remote Similarity NPD6281 Approved
0.6532 Remote Similarity NPD2921 Clinical (unspecified phase)
0.6531 Remote Similarity NPD6741 Clinical (unspecified phase)
0.6522 Remote Similarity NPD8101 Phase 3
0.6518 Remote Similarity NPD4526 Approved
0.6518 Remote Similarity NPD4528 Approved
0.6518 Remote Similarity NPD6361 Phase 2
0.6518 Remote Similarity NPD4529 Approved
0.6512 Remote Similarity NPD6228 Discontinued
0.6506 Remote Similarity NPD7417 Discontinued
0.6504 Remote Similarity NPD5003 Discontinued
0.6502 Remote Similarity NPD9074 Approved
0.6502 Remote Similarity NPD9075 Approved
0.65 Remote Similarity NPD7424 Clinical (unspecified phase)
0.6498 Remote Similarity NPD8000 Clinical (unspecified phase)
0.6494 Remote Similarity NPD4901 Clinical (unspecified phase)
0.6492 Remote Similarity NPD7660 Clinical (unspecified phase)
0.6488 Remote Similarity NPD5640 Discontinued
0.6486 Remote Similarity NPD7862 Clinical (unspecified phase)
0.6485 Remote Similarity NPD1996 Discontinued
0.6483 Remote Similarity NPD5293 Phase 2
0.6475 Remote Similarity NPD5022 Discontinued
0.6471 Remote Similarity NPD4429 Discontinued
0.6471 Remote Similarity NPD6568 Discontinued
0.6468 Remote Similarity NPD8460 Approved
0.6468 Remote Similarity NPD8459 Approved
0.6468 Remote Similarity NPD8426 Approved
0.6468 Remote Similarity NPD8425 Approved
0.6463 Remote Similarity NPD4373 Phase 2
0.6459 Remote Similarity NPD8373 Clinical (unspecified phase)
0.6458 Remote Similarity NPD6298 Discontinued
0.6453 Remote Similarity NPD7998 Clinical (unspecified phase)
0.6453 Remote Similarity NPD6262 Clinical (unspecified phase)
0.6452 Remote Similarity NPD5805 Approved
0.6452 Remote Similarity NPD1032 Phase 2
0.645 Remote Similarity NPD3946 Clinical (unspecified phase)
0.6446 Remote Similarity NPD7269 Clinical (unspecified phase)
0.6446 Remote Similarity NPD3925 Approved
0.6442 Remote Similarity NPD8428 Approved
0.6442 Remote Similarity NPD8429 Approved
0.6442 Remote Similarity NPD3217 Phase 2
0.6442 Remote Similarity NPD8427 Approved
0.6441 Remote Similarity NPD8424 Clinical (unspecified phase)
0.6441 Remote Similarity NPD5888 Phase 2
0.6438 Remote Similarity NPD7414 Clinical (unspecified phase)
0.6438 Remote Similarity NPD3386 Phase 2
0.6432 Remote Similarity NPD4174 Clinical (unspecified phase)
0.6429 Remote Similarity NPD7967 Discontinued
0.6426 Remote Similarity NPD7925 Phase 2
0.6426 Remote Similarity NPD7924 Phase 2
0.6425 Remote Similarity NPD5965 Clinical (unspecified phase)
0.6422 Remote Similarity NPD7001 Phase 3

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3609797
ZINC  

Physicochemical Properties

Molecular Weight:  680.27
ALogP:  1.1477
MLogP:  4.54
XLogP:  6.534
# Rotatable Bonds:  13
Polar Surface Area:  140.21
# H-Bond Aceptor:  11
# H-Bond Donor:  0
# Rings:  7
# Heavy Atoms:  50

Download Data

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