Natural Product: NPC476797

Natural Product ID:  NPC476797
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C20H26O5
Standard InCHIKey:  CLLCVCXYAZNYNQ-IKHNLJGASA-N
Standard InCHI:  InChI=1S/C20H26O5/c1-10-9-20(10)15(22)13-11(21)8-12-18(2,3)6-5-7-19(12,4)14(13)16(23)25-17(20)24/h10,12,15,22H,5-9H2,1-4H3/t10-,12-,15+,19-,20-/m0/s1
Canonical SMILES:  O=C1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1[C@@H](O)[C@@]1(C[C@@H]1C)C(=O)OC2=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
NPO33568 Caryopteris mongolica Species Lamiaceae Eukaryota Roots PMID[25958242]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT175 Organism Enterococcus faecalis Enterococcus faecalis IZ = 9.6 mm 25958242

  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 NPC476797 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
0.8421 Intermediate Similarity NPC115021
0.8351 Intermediate Similarity NPC17578
0.8351 Intermediate Similarity NPC240673
0.8333 Intermediate Similarity NPC474555
0.8265 Intermediate Similarity NPC478233
0.8229 Intermediate Similarity NPC271652
0.8191 Intermediate Similarity NPC476796
0.8172 Intermediate Similarity NPC229717
0.8144 Intermediate Similarity NPC53685
0.8144 Intermediate Similarity NPC474554
0.8125 Intermediate Similarity NPC472814
0.8125 Intermediate Similarity NPC177037
0.8105 Intermediate Similarity NPC5509
0.81 Intermediate Similarity NPC198880
0.8081 Intermediate Similarity NPC53844
0.8081 Intermediate Similarity NPC121339
0.8022 Intermediate Similarity NPC282293
0.8021 Intermediate Similarity NPC51486
0.802 Intermediate Similarity NPC471075
0.8 Intermediate Similarity NPC316598
0.798 Intermediate Similarity NPC3772
0.798 Intermediate Similarity NPC242848
0.7959 Intermediate Similarity NPC184870
0.7941 Intermediate Similarity NPC476890
0.7921 Intermediate Similarity NPC476299
0.7921 Intermediate Similarity NPC474012
0.7921 Intermediate Similarity NPC117685
0.79 Intermediate Similarity NPC106557
0.79 Intermediate Similarity NPC475709
0.7895 Intermediate Similarity NPC312561
0.7879 Intermediate Similarity NPC37646
0.7864 Intermediate Similarity NPC159533
0.7864 Intermediate Similarity NPC476889
0.7843 Intermediate Similarity NPC476888
0.7843 Intermediate Similarity NPC93744
0.7835 Intermediate Similarity NPC476369
0.7835 Intermediate Similarity NPC281942
0.7835 Intermediate Similarity NPC232426
0.7835 Intermediate Similarity NPC113393
0.7835 Intermediate Similarity NPC161638
0.7835 Intermediate Similarity NPC472307
0.7835 Intermediate Similarity NPC476437
0.7812 Intermediate Similarity NPC307298
0.781 Intermediate Similarity NPC91034
0.78 Intermediate Similarity NPC40765
0.78 Intermediate Similarity NPC243525
0.78 Intermediate Similarity NPC202833
0.7789 Intermediate Similarity NPC474062
0.7789 Intermediate Similarity NPC220478
0.7789 Intermediate Similarity NPC322159
0.7789 Intermediate Similarity NPC475181
0.7778 Intermediate Similarity NPC470697
0.7778 Intermediate Similarity NPC285956
0.7778 Intermediate Similarity NPC90952
0.7778 Intermediate Similarity NPC84893
0.7778 Intermediate Similarity NPC124207
0.7767 Intermediate Similarity NPC40918
0.7767 Intermediate Similarity NPC295791
0.7767 Intermediate Similarity NPC80781
0.7755 Intermediate Similarity NPC141831
0.7745 Intermediate Similarity NPC174314
0.7745 Intermediate Similarity NPC307954
0.7745 Intermediate Similarity NPC477521
0.7745 Intermediate Similarity NPC54705
0.7736 Intermediate Similarity NPC220155
0.7736 Intermediate Similarity NPC322903
0.7732 Intermediate Similarity NPC174342
0.7723 Intermediate Similarity NPC156546
0.7723 Intermediate Similarity NPC474343
0.7723 Intermediate Similarity NPC208094
0.7714 Intermediate Similarity NPC1679
0.7708 Intermediate Similarity NPC220930
0.7708 Intermediate Similarity NPC272039
0.77 Intermediate Similarity NPC209355
0.7684 Intermediate Similarity NPC189311
0.7677 Intermediate Similarity NPC139692
0.7677 Intermediate Similarity NPC477436
0.7677 Intermediate Similarity NPC477435
0.7677 Intermediate Similarity NPC131840
0.767 Intermediate Similarity NPC323441
0.767 Intermediate Similarity NPC244456
0.767 Intermediate Similarity NPC469657
0.7653 Intermediate Similarity NPC477147
0.7653 Intermediate Similarity NPC477149
0.7647 Intermediate Similarity NPC23364
0.7642 Intermediate Similarity NPC112780
0.7629 Intermediate Similarity NPC474854
0.7629 Intermediate Similarity NPC143025
0.7624 Intermediate Similarity NPC472941
0.7624 Intermediate Similarity NPC456
0.7624 Intermediate Similarity NPC29152
0.7624 Intermediate Similarity NPC234993
0.7624 Intermediate Similarity NPC134072
0.7624 Intermediate Similarity NPC7124
0.7624 Intermediate Similarity NPC328371
0.7624 Intermediate Similarity NPC184065
0.7619 Intermediate Similarity NPC296950
0.7619 Intermediate Similarity NPC146731
0.7615 Intermediate Similarity NPC277769
0.7604 Intermediate Similarity NPC194417
0.7604 Intermediate Similarity NPC198761
0.76 Intermediate Similarity NPC476415
0.7596 Intermediate Similarity NPC137430
0.7596 Intermediate Similarity NPC281702
0.7593 Intermediate Similarity NPC29133
0.7593 Intermediate Similarity NPC470496
0.7582 Intermediate Similarity NPC316500
0.7579 Intermediate Similarity NPC475193
0.7579 Intermediate Similarity NPC149869
0.7579 Intermediate Similarity NPC120158
0.7576 Intermediate Similarity NPC252433
0.7573 Intermediate Similarity NPC472644
0.7573 Intermediate Similarity NPC287833
0.7573 Intermediate Similarity NPC299971
0.7573 Intermediate Similarity NPC51370
0.7573 Intermediate Similarity NPC144660
0.7573 Intermediate Similarity NPC476274
0.757 Intermediate Similarity NPC90946
0.757 Intermediate Similarity NPC300614
0.757 Intermediate Similarity NPC151393
0.7553 Intermediate Similarity NPC93590
0.7551 Intermediate Similarity NPC214387
0.7551 Intermediate Similarity NPC168131
0.7551 Intermediate Similarity NPC470734
0.7551 Intermediate Similarity NPC284561
0.7549 Intermediate Similarity NPC151681
0.7549 Intermediate Similarity NPC254496
0.7549 Intermediate Similarity NPC121402
0.7549 Intermediate Similarity NPC18319
0.7549 Intermediate Similarity NPC224356
0.7549 Intermediate Similarity NPC132753
0.7549 Intermediate Similarity NPC89225
0.7549 Intermediate Similarity NPC122294
0.7549 Intermediate Similarity NPC253826
0.7549 Intermediate Similarity NPC287668
0.7549 Intermediate Similarity NPC175351
0.7547 Intermediate Similarity NPC111952
0.7547 Intermediate Similarity NPC284365
0.7547 Intermediate Similarity NPC123726
0.7547 Intermediate Similarity NPC472935
0.7545 Intermediate Similarity NPC159333
0.7545 Intermediate Similarity NPC122056
0.7526 Intermediate Similarity NPC171722
0.7526 Intermediate Similarity NPC476409
0.7525 Intermediate Similarity NPC477438
0.7525 Intermediate Similarity NPC174948
0.7525 Intermediate Similarity NPC476174
0.7525 Intermediate Similarity NPC183012
0.7525 Intermediate Similarity NPC295347
0.7525 Intermediate Similarity NPC293052
0.7525 Intermediate Similarity NPC173875
0.7525 Intermediate Similarity NPC318282
0.7525 Intermediate Similarity NPC469995
0.7525 Intermediate Similarity NPC477437
0.7524 Intermediate Similarity NPC475526
0.7524 Intermediate Similarity NPC329345
0.7524 Intermediate Similarity NPC8196
0.7524 Intermediate Similarity NPC90177
0.7524 Intermediate Similarity NPC99266
0.7524 Intermediate Similarity NPC473283
0.7524 Intermediate Similarity NPC95899
0.7523 Intermediate Similarity NPC317107
0.7523 Intermediate Similarity NPC474315
0.7523 Intermediate Similarity NPC470961
0.75 Intermediate Similarity NPC472643
0.75 Intermediate Similarity NPC472924
0.75 Intermediate Similarity NPC169343
0.75 Intermediate Similarity NPC207885
0.75 Intermediate Similarity NPC476416
0.75 Intermediate Similarity NPC476223
0.75 Intermediate Similarity NPC106416
0.75 Intermediate Similarity NPC224720
0.75 Intermediate Similarity NPC86316
0.75 Intermediate Similarity NPC65661
0.75 Intermediate Similarity NPC470254
0.75 Intermediate Similarity NPC115862
0.75 Intermediate Similarity NPC476240
0.75 Intermediate Similarity NPC31522
0.7477 Intermediate Similarity NPC143609
0.7477 Intermediate Similarity NPC473037
0.7477 Intermediate Similarity NPC284915
0.7476 Intermediate Similarity NPC98868
0.7476 Intermediate Similarity NPC478056
0.7476 Intermediate Similarity NPC222303
0.7476 Intermediate Similarity NPC141191
0.7476 Intermediate Similarity NPC16021
0.7475 Intermediate Similarity NPC230332
0.7475 Intermediate Similarity NPC198818
0.7475 Intermediate Similarity NPC8062
0.7475 Intermediate Similarity NPC477782
0.7475 Intermediate Similarity NPC145666
0.7474 Intermediate Similarity NPC258985
0.7474 Intermediate Similarity NPC476100
0.7474 Intermediate Similarity NPC193198
0.7474 Intermediate Similarity NPC311070
0.7455 Intermediate Similarity NPC4573
0.7455 Intermediate Similarity NPC317687
0.7455 Intermediate Similarity NPC191620
0.7455 Intermediate Similarity NPC42658
0.7455 Intermediate Similarity NPC476163

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476797 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
0.7345 Intermediate Similarity NPD7115 Discovery
0.7308 Intermediate Similarity NPD4225 Approved
0.7188 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7184 Intermediate Similarity NPD1698 Clinical (unspecified phase)
0.7182 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7157 Intermediate Similarity NPD5779 Approved
0.7157 Intermediate Similarity NPD5778 Approved
0.7143 Intermediate Similarity NPD1694 Approved
0.7143 Intermediate Similarity NPD5696 Approved
0.7087 Intermediate Similarity NPD7748 Approved
0.7075 Intermediate Similarity NPD7639 Approved
0.7075 Intermediate Similarity NPD7640 Approved
0.7059 Intermediate Similarity NPD6411 Approved
0.7059 Intermediate Similarity NPD7515 Phase 2
0.7048 Intermediate Similarity NPD6083 Phase 2
0.7048 Intermediate Similarity NPD6084 Phase 2
0.7019 Intermediate Similarity NPD5695 Phase 3
0.6981 Remote Similarity NPD7638 Approved
0.6964 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6964 Remote Similarity NPD6371 Approved
0.6961 Remote Similarity NPD5785 Approved
0.6944 Remote Similarity NPD7632 Discontinued
0.6909 Remote Similarity NPD6675 Approved
0.6909 Remote Similarity NPD7128 Approved
0.6909 Remote Similarity NPD5739 Approved
0.6909 Remote Similarity NPD6402 Approved
0.69 Remote Similarity NPD7146 Approved
0.69 Remote Similarity NPD5330 Approved
0.69 Remote Similarity NPD7521 Approved
0.69 Remote Similarity NPD6409 Approved
0.69 Remote Similarity NPD6684 Approved
0.69 Remote Similarity NPD7334 Approved
0.6887 Remote Similarity NPD7902 Approved
0.6869 Remote Similarity NPD3666 Approved
0.6869 Remote Similarity NPD3665 Phase 1
0.6869 Remote Similarity NPD3133 Approved
0.6863 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6863 Remote Similarity NPD6101 Approved
0.6847 Remote Similarity NPD5697 Approved
0.6847 Remote Similarity NPD5701 Approved
0.6827 Remote Similarity NPD6399 Phase 3
0.6786 Remote Similarity NPD6881 Approved
0.6786 Remote Similarity NPD7320 Approved
0.6786 Remote Similarity NPD6899 Approved
0.6786 Remote Similarity NPD6686 Approved
0.6765 Remote Similarity NPD6672 Approved
0.6765 Remote Similarity NPD5737 Approved
0.6765 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6765 Remote Similarity NPD6903 Approved
0.6733 Remote Similarity NPD3618 Phase 1
0.6731 Remote Similarity NPD5693 Phase 1
0.6726 Remote Similarity NPD6014 Approved
0.6726 Remote Similarity NPD6373 Approved
0.6726 Remote Similarity NPD6012 Approved
0.6726 Remote Similarity NPD6013 Approved
0.6726 Remote Similarity NPD6372 Approved
0.6699 Remote Similarity NPD4753 Phase 2
0.6699 Remote Similarity NPD5328 Approved
0.6698 Remote Similarity NPD4629 Approved
0.6698 Remote Similarity NPD5210 Approved
0.6696 Remote Similarity NPD6053 Discontinued
0.6696 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3667 Approved
0.6667 Remote Similarity NPD7102 Approved
0.6667 Remote Similarity NPD6883 Approved
0.6667 Remote Similarity NPD5209 Approved
0.6667 Remote Similarity NPD7290 Approved
0.6637 Remote Similarity NPD6011 Approved
0.6636 Remote Similarity NPD5211 Phase 2
0.6636 Remote Similarity NPD7614 Phase 1
0.6635 Remote Similarity NPD6698 Approved
0.6635 Remote Similarity NPD46 Approved
0.6609 Remote Similarity NPD6847 Approved
0.6609 Remote Similarity NPD6650 Approved
0.6609 Remote Similarity NPD6649 Approved
0.6609 Remote Similarity NPD6869 Approved
0.6609 Remote Similarity NPD6617 Approved
0.6609 Remote Similarity NPD8130 Phase 1
0.6604 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6604 Remote Similarity NPD7900 Approved
0.6598 Remote Similarity NPD3617 Approved
0.6574 Remote Similarity NPD4755 Approved
0.6571 Remote Similarity NPD6079 Approved
0.6571 Remote Similarity NPD7637 Suspended
0.6569 Remote Similarity NPD5279 Phase 3
0.6569 Remote Similarity NPD4519 Discontinued
0.6569 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6569 Remote Similarity NPD4623 Approved
0.6552 Remote Similarity NPD8297 Approved
0.6552 Remote Similarity NPD6882 Approved
0.6542 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6538 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6535 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6535 Remote Similarity NPD4786 Approved
0.6518 Remote Similarity NPD5141 Approved
0.6505 Remote Similarity NPD3573 Approved
0.6491 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6481 Remote Similarity NPD5222 Approved
0.6481 Remote Similarity NPD4697 Phase 3
0.6481 Remote Similarity NPD7732 Phase 3
0.6481 Remote Similarity NPD5221 Approved
0.6481 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6471 Remote Similarity NPD1696 Phase 3
0.6471 Remote Similarity NPD5363 Approved
0.6466 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6465 Remote Similarity NPD4695 Discontinued
0.6455 Remote Similarity NPD5286 Approved
0.6455 Remote Similarity NPD4700 Approved
0.6455 Remote Similarity NPD5285 Approved
0.6455 Remote Similarity NPD4696 Approved
0.6446 Remote Similarity NPD6319 Approved
0.6429 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6422 Remote Similarity NPD5173 Approved
0.6415 Remote Similarity NPD5281 Approved
0.6415 Remote Similarity NPD5284 Approved
0.6408 Remote Similarity NPD5786 Approved
0.6404 Remote Similarity NPD6412 Phase 2
0.6387 Remote Similarity NPD6274 Approved
0.6381 Remote Similarity NPD6904 Approved
0.6381 Remote Similarity NPD6673 Approved
0.6381 Remote Similarity NPD6080 Approved
0.6355 Remote Similarity NPD4202 Approved
0.6339 Remote Similarity NPD5224 Approved
0.6339 Remote Similarity NPD5226 Approved
0.6339 Remote Similarity NPD4633 Approved
0.6339 Remote Similarity NPD5225 Approved
0.6337 Remote Similarity NPD4269 Approved
0.6337 Remote Similarity NPD4270 Approved
0.6337 Remote Similarity NPD4221 Approved
0.6337 Remote Similarity NPD4223 Phase 3
0.6321 Remote Similarity NPD5692 Phase 3
0.6316 Remote Similarity NPD6008 Approved
0.6299 Remote Similarity NPD7319 Approved
0.6296 Remote Similarity NPD6001 Approved
0.6293 Remote Similarity NPD8132 Clinical (unspecified phase)
0.629 Remote Similarity NPD8328 Phase 3
0.6289 Remote Similarity NPD8039 Approved
0.6286 Remote Similarity NPD5208 Approved
0.6283 Remote Similarity NPD5174 Approved
0.6283 Remote Similarity NPD5175 Approved
0.6275 Remote Similarity NPD7154 Phase 3
0.6273 Remote Similarity NPD5959 Approved
0.6262 Remote Similarity NPD5694 Approved
0.6262 Remote Similarity NPD7983 Approved
0.6262 Remote Similarity NPD6050 Approved
0.625 Remote Similarity NPD6868 Approved
0.625 Remote Similarity NPD5223 Approved
0.624 Remote Similarity NPD7492 Approved
0.6239 Remote Similarity NPD4634 Approved
0.623 Remote Similarity NPD7100 Approved
0.623 Remote Similarity NPD7101 Approved
0.6226 Remote Similarity NPD6051 Approved
0.6218 Remote Similarity NPD4632 Approved
0.6214 Remote Similarity NPD3668 Phase 3
0.6214 Remote Similarity NPD4197 Approved
0.6198 Remote Similarity NPD6317 Approved
0.6198 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6196 Remote Similarity NPD7341 Phase 2
0.619 Remote Similarity NPD7507 Approved
0.619 Remote Similarity NPD6616 Approved
0.6182 Remote Similarity NPD7839 Suspended
0.6179 Remote Similarity NPD6059 Approved
0.6179 Remote Similarity NPD6054 Approved
0.6176 Remote Similarity NPD6435 Approved
0.6174 Remote Similarity NPD4768 Approved
0.6174 Remote Similarity NPD4767 Approved
0.6168 Remote Similarity NPD5207 Approved
0.616 Remote Similarity NPD7604 Phase 2
0.6154 Remote Similarity NPD5329 Approved
0.6154 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6148 Remote Similarity NPD6313 Approved
0.6148 Remote Similarity NPD6314 Approved
0.6148 Remote Similarity NPD6335 Approved
0.6147 Remote Similarity NPD5282 Discontinued
0.6142 Remote Similarity NPD7078 Approved
0.6142 Remote Similarity NPD8293 Discontinued
0.614 Remote Similarity NPD4754 Approved
0.6139 Remote Similarity NPD4252 Approved
0.6129 Remote Similarity NPD6909 Approved
0.6129 Remote Similarity NPD6908 Approved
0.6129 Remote Similarity NPD6015 Approved
0.6129 Remote Similarity NPD6016 Approved
0.6121 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6117 Remote Similarity NPD5362 Discontinued
0.6111 Remote Similarity NPD8035 Phase 2
0.6111 Remote Similarity NPD8034 Phase 2
0.6106 Remote Similarity NPD5344 Discontinued
0.6095 Remote Similarity NPD4688 Approved
0.6095 Remote Similarity NPD5280 Approved
0.6095 Remote Similarity NPD4690 Approved
0.6095 Remote Similarity NPD4693 Phase 3
0.6095 Remote Similarity NPD4138 Approved
0.6095 Remote Similarity NPD6098 Approved
0.6095 Remote Similarity NPD4694 Approved
0.6095 Remote Similarity NPD5690 Phase 2
0.6095 Remote Similarity NPD5205 Approved
0.6095 Remote Similarity NPD4689 Approved
0.6094 Remote Similarity NPD7736 Approved
0.6091 Remote Similarity NPD5654 Approved
0.608 Remote Similarity NPD5988 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3427446
ZINC  

Physicochemical Properties

Molecular Weight:  346.18
ALogP:  0.0994
MLogP:  3.11
XLogP:  2.891
# Rotatable Bonds:  5
Polar Surface Area:  80.67
# H-Bond Aceptor:  5
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  25

Download Data

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