Natural Product: NPC470415

Natural Product ID:  NPC470415
Common Name:   n.a.
IUPAC Name:  
Synonyms:   Rel-Callilongisin A
Molecular Formula:   C20H30O4
Standard InCHIKey:  NMXUADJKJGUQRE-FRYIKTPZSA-N
Standard InCHI:  InChI=1S/C20H30O4/c1-13(2)16-7-6-15-12-19(14(3)4)10-11-20(15,24-23-19)18(16,5)9-8-17(21)22/h12,14,16H,1,6-11H2,2-5H3,(H,21,22)/t16-,18-,19-,20+/m0/s1
Canonical SMILES:  OC(=O)CC[C@@]1(C)[C@@H](CCC2=C[C@@]3(CC[C@]12OO3)C(C)C)C(=C)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
NPO32532 callicarpa longissima Species Lamiaceae Eukaryota PMID[22429052]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT306 Cell Line PC-3 Homo sapiens IC50 > 10 ug/ml 16933872
NPT2 Others Unspecified IC50 = 3.14 ug/ml 11908979
NPT2 Others Unspecified IC50 = 4.66 ug/ml 11908979

  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 NPC470415 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
0.9756 High Similarity NPC475101
0.9756 High Similarity NPC476427
0.9756 High Similarity NPC124927
0.8889 High Similarity NPC472851
0.8721 High Similarity NPC231599
0.8462 Intermediate Similarity NPC266899
0.8182 Intermediate Similarity NPC239685
0.8152 Intermediate Similarity NPC470958
0.8152 Intermediate Similarity NPC470957
0.8132 Intermediate Similarity NPC476417
0.8068 Intermediate Similarity NPC471344
0.8023 Intermediate Similarity NPC226068
0.8 Intermediate Similarity NPC48107
0.7978 Intermediate Similarity NPC473226
0.7978 Intermediate Similarity NPC262085
0.7978 Intermediate Similarity NPC476104
0.7976 Intermediate Similarity NPC61952
0.7912 Intermediate Similarity NPC471342
0.7912 Intermediate Similarity NPC469866
0.7907 Intermediate Similarity NPC37038
0.7895 Intermediate Similarity NPC189880
0.7889 Intermediate Similarity NPC476409
0.7882 Intermediate Similarity NPC179028
0.7882 Intermediate Similarity NPC198240
0.7882 Intermediate Similarity NPC321514
0.7872 Intermediate Similarity NPC473240
0.7872 Intermediate Similarity NPC134067
0.7849 Intermediate Similarity NPC131840
0.7841 Intermediate Similarity NPC107253
0.7831 Intermediate Similarity NPC103958
0.7831 Intermediate Similarity NPC161923
0.7831 Intermediate Similarity NPC283908
0.7831 Intermediate Similarity NPC183503
0.7826 Intermediate Similarity NPC214844
0.7816 Intermediate Similarity NPC221647
0.78 Intermediate Similarity NPC42847
0.78 Intermediate Similarity NPC64844
0.7791 Intermediate Similarity NPC231431
0.7789 Intermediate Similarity NPC29952
0.7789 Intermediate Similarity NPC476327
0.7789 Intermediate Similarity NPC476318
0.7778 Intermediate Similarity NPC73038
0.7778 Intermediate Similarity NPC82979
0.7765 Intermediate Similarity NPC165711
0.7755 Intermediate Similarity NPC162973
0.7738 Intermediate Similarity NPC279666
0.7738 Intermediate Similarity NPC192540
0.7732 Intermediate Similarity NPC471413
0.7732 Intermediate Similarity NPC471041
0.7732 Intermediate Similarity NPC472972
0.7708 Intermediate Similarity NPC254496
0.7708 Intermediate Similarity NPC285513
0.7708 Intermediate Similarity NPC170131
0.77 Intermediate Similarity NPC469607
0.7692 Intermediate Similarity NPC476932
0.7684 Intermediate Similarity NPC272617
0.7684 Intermediate Similarity NPC53565
0.7677 Intermediate Similarity NPC230918
0.7674 Intermediate Similarity NPC280654
0.7674 Intermediate Similarity NPC260385
0.7674 Intermediate Similarity NPC110094
0.7674 Intermediate Similarity NPC239098
0.7667 Intermediate Similarity NPC224345
0.7667 Intermediate Similarity NPC269638
0.766 Intermediate Similarity NPC477855
0.766 Intermediate Similarity NPC476416
0.7653 Intermediate Similarity NPC471412
0.7647 Intermediate Similarity NPC180886
0.7647 Intermediate Similarity NPC69143
0.7647 Intermediate Similarity NPC309399
0.764 Intermediate Similarity NPC49019
0.764 Intermediate Similarity NPC476100
0.7634 Intermediate Similarity NPC476437
0.7634 Intermediate Similarity NPC476369
0.7634 Intermediate Similarity NPC128672
0.7634 Intermediate Similarity NPC232202
0.7629 Intermediate Similarity NPC58942
0.7629 Intermediate Similarity NPC260149
0.7619 Intermediate Similarity NPC476046
0.7619 Intermediate Similarity NPC237591
0.7619 Intermediate Similarity NPC18819
0.7619 Intermediate Similarity NPC251970
0.7619 Intermediate Similarity NPC46610
0.7619 Intermediate Similarity NPC3753
0.7619 Intermediate Similarity NPC241854
0.7614 Intermediate Similarity NPC327002
0.7614 Intermediate Similarity NPC473420
0.7614 Intermediate Similarity NPC14203
0.7614 Intermediate Similarity NPC40228
0.7614 Intermediate Similarity NPC14044
0.7614 Intermediate Similarity NPC172309
0.7614 Intermediate Similarity NPC229584
0.7614 Intermediate Similarity NPC142244
0.7614 Intermediate Similarity NPC117960
0.7614 Intermediate Similarity NPC278459
0.7609 Intermediate Similarity NPC104560
0.7609 Intermediate Similarity NPC50847
0.7609 Intermediate Similarity NPC72397
0.7604 Intermediate Similarity NPC235053
0.7604 Intermediate Similarity NPC173272
0.7604 Intermediate Similarity NPC477853
0.759 Intermediate Similarity NPC160817
0.7586 Intermediate Similarity NPC199595
0.7582 Intermediate Similarity NPC472985
0.7582 Intermediate Similarity NPC472869
0.7582 Intermediate Similarity NPC476982
0.7582 Intermediate Similarity NPC322159
0.7582 Intermediate Similarity NPC472986
0.7579 Intermediate Similarity NPC196227
0.7579 Intermediate Similarity NPC474963
0.7579 Intermediate Similarity NPC476415
0.7558 Intermediate Similarity NPC97377
0.7558 Intermediate Similarity NPC107039
0.7558 Intermediate Similarity NPC132542
0.7558 Intermediate Similarity NPC471899
0.7558 Intermediate Similarity NPC471897
0.7556 Intermediate Similarity NPC156981
0.7556 Intermediate Similarity NPC251170
0.7556 Intermediate Similarity NPC248758
0.7553 Intermediate Similarity NPC472978
0.7551 Intermediate Similarity NPC470074
0.7529 Intermediate Similarity NPC39362
0.7529 Intermediate Similarity NPC476795
0.7529 Intermediate Similarity NPC476844
0.7528 Intermediate Similarity NPC92226
0.7528 Intermediate Similarity NPC476984
0.7528 Intermediate Similarity NPC238991
0.7528 Intermediate Similarity NPC302661
0.7528 Intermediate Similarity NPC475395
0.7528 Intermediate Similarity NPC474605
0.7528 Intermediate Similarity NPC476292
0.7527 Intermediate Similarity NPC290972
0.7527 Intermediate Similarity NPC36668
0.7527 Intermediate Similarity NPC118011
0.7527 Intermediate Similarity NPC64872
0.7527 Intermediate Similarity NPC25906
0.7527 Intermediate Similarity NPC472973
0.7526 Intermediate Similarity NPC473456
0.7525 Intermediate Similarity NPC478208
0.7525 Intermediate Similarity NPC323834
0.75 Intermediate Similarity NPC477926
0.75 Intermediate Similarity NPC136948
0.75 Intermediate Similarity NPC471792
0.75 Intermediate Similarity NPC128644
0.75 Intermediate Similarity NPC30421
0.75 Intermediate Similarity NPC290481
0.75 Intermediate Similarity NPC181327
0.75 Intermediate Similarity NPC279974
0.75 Intermediate Similarity NPC104545
0.75 Intermediate Similarity NPC171722
0.75 Intermediate Similarity NPC90177
0.75 Intermediate Similarity NPC298904
0.75 Intermediate Similarity NPC139570
0.75 Intermediate Similarity NPC48330
0.7476 Intermediate Similarity NPC143706
0.7476 Intermediate Similarity NPC472534
0.7475 Intermediate Similarity NPC163372
0.7475 Intermediate Similarity NPC302537
0.7475 Intermediate Similarity NPC81530
0.7475 Intermediate Similarity NPC472924
0.7474 Intermediate Similarity NPC118490
0.7474 Intermediate Similarity NPC202728
0.7474 Intermediate Similarity NPC472871
0.7474 Intermediate Similarity NPC118519
0.7474 Intermediate Similarity NPC158059
0.7473 Intermediate Similarity NPC52628
0.7471 Intermediate Similarity NPC470905
0.7471 Intermediate Similarity NPC476986
0.7471 Intermediate Similarity NPC74410
0.7451 Intermediate Similarity NPC230541
0.7449 Intermediate Similarity NPC114274
0.7449 Intermediate Similarity NPC477854
0.7447 Intermediate Similarity NPC134321
0.7447 Intermediate Similarity NPC477872
0.7447 Intermediate Similarity NPC7260
0.7447 Intermediate Similarity NPC290614
0.7447 Intermediate Similarity NPC273621
0.7447 Intermediate Similarity NPC227467
0.7447 Intermediate Similarity NPC210037
0.7447 Intermediate Similarity NPC130278
0.7447 Intermediate Similarity NPC18872
0.7447 Intermediate Similarity NPC469400
0.7447 Intermediate Similarity NPC193750
0.7447 Intermediate Similarity NPC120968
0.7444 Intermediate Similarity NPC215893
0.7444 Intermediate Similarity NPC477373
0.7444 Intermediate Similarity NPC102197
0.7444 Intermediate Similarity NPC297398
0.7444 Intermediate Similarity NPC97913
0.7444 Intermediate Similarity NPC105173
0.7444 Intermediate Similarity NPC476983
0.7444 Intermediate Similarity NPC312480
0.7442 Intermediate Similarity NPC104806
0.7442 Intermediate Similarity NPC89294
0.7439 Intermediate Similarity NPC290445
0.7439 Intermediate Similarity NPC36616
0.7429 Intermediate Similarity NPC174836
0.7426 Intermediate Similarity NPC201763
0.7426 Intermediate Similarity NPC239162
0.7426 Intermediate Similarity NPC475036

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC470415 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
0.75 Intermediate Similarity NPD3573 Approved
0.7188 Intermediate Similarity NPD6411 Approved
0.7188 Intermediate Similarity NPD5281 Approved
0.7188 Intermediate Similarity NPD5284 Approved
0.7188 Intermediate Similarity NPD7515 Phase 2
0.7113 Intermediate Similarity NPD5779 Approved
0.7113 Intermediate Similarity NPD5778 Approved
0.7111 Intermediate Similarity NPD4695 Discontinued
0.71 Intermediate Similarity NPD7638 Approved
0.7041 Intermediate Similarity NPD7748 Approved
0.703 Intermediate Similarity NPD7639 Approved
0.703 Intermediate Similarity NPD7640 Approved
0.7021 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7021 Intermediate Similarity NPD4519 Discontinued
0.7021 Intermediate Similarity NPD4623 Approved
0.7019 Intermediate Similarity NPD7128 Approved
0.7019 Intermediate Similarity NPD5739 Approved
0.7019 Intermediate Similarity NPD6402 Approved
0.7019 Intermediate Similarity NPD6675 Approved
0.7 Intermediate Similarity NPD7902 Approved
0.7 Intermediate Similarity NPD4755 Approved
0.6979 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6979 Remote Similarity NPD5328 Approved
0.6979 Remote Similarity NPD6101 Approved
0.6957 Remote Similarity NPD4223 Phase 3
0.6957 Remote Similarity NPD4221 Approved
0.6957 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6952 Remote Similarity NPD5701 Approved
0.6952 Remote Similarity NPD5697 Approved
0.6939 Remote Similarity NPD6399 Phase 3
0.6893 Remote Similarity NPD5211 Phase 2
0.6887 Remote Similarity NPD6011 Approved
0.6887 Remote Similarity NPD6899 Approved
0.6887 Remote Similarity NPD7320 Approved
0.6887 Remote Similarity NPD6686 Approved
0.6887 Remote Similarity NPD6881 Approved
0.6881 Remote Similarity NPD4632 Approved
0.6863 Remote Similarity NPD5285 Approved
0.6863 Remote Similarity NPD4700 Approved
0.6863 Remote Similarity NPD4696 Approved
0.6863 Remote Similarity NPD5286 Approved
0.6857 Remote Similarity NPD6008 Approved
0.6842 Remote Similarity NPD3618 Phase 1
0.6837 Remote Similarity NPD6079 Approved
0.6822 Remote Similarity NPD6373 Approved
0.6822 Remote Similarity NPD6014 Approved
0.6822 Remote Similarity NPD6013 Approved
0.6822 Remote Similarity NPD6012 Approved
0.6822 Remote Similarity NPD6372 Approved
0.6809 Remote Similarity NPD4197 Approved
0.6804 Remote Similarity NPD7285 Clinical (unspecified phase)
0.68 Remote Similarity NPD5695 Phase 3
0.6796 Remote Similarity NPD5223 Approved
0.6774 Remote Similarity NPD3667 Approved
0.6768 Remote Similarity NPD4202 Approved
0.6762 Remote Similarity NPD5141 Approved
0.6759 Remote Similarity NPD6883 Approved
0.6759 Remote Similarity NPD7290 Approved
0.6759 Remote Similarity NPD7102 Approved
0.6737 Remote Similarity NPD5329 Approved
0.6737 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6733 Remote Similarity NPD4697 Phase 3
0.6733 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6733 Remote Similarity NPD5222 Approved
0.6733 Remote Similarity NPD5221 Approved
0.6731 Remote Similarity NPD4633 Approved
0.6731 Remote Similarity NPD5224 Approved
0.6731 Remote Similarity NPD5225 Approved
0.6731 Remote Similarity NPD5226 Approved
0.6729 Remote Similarity NPD5345 Clinical (unspecified phase)
0.67 Remote Similarity NPD7901 Clinical (unspecified phase)
0.67 Remote Similarity NPD7900 Approved
0.6697 Remote Similarity NPD6847 Approved
0.6697 Remote Similarity NPD6650 Approved
0.6697 Remote Similarity NPD6617 Approved
0.6697 Remote Similarity NPD6869 Approved
0.6697 Remote Similarity NPD6649 Approved
0.6697 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6697 Remote Similarity NPD8130 Phase 1
0.6696 Remote Similarity NPD6009 Approved
0.6667 Remote Similarity NPD4690 Approved
0.6667 Remote Similarity NPD4138 Approved
0.6667 Remote Similarity NPD5690 Phase 2
0.6667 Remote Similarity NPD5280 Approved
0.6667 Remote Similarity NPD6083 Phase 2
0.6667 Remote Similarity NPD5173 Approved
0.6667 Remote Similarity NPD5205 Approved
0.6667 Remote Similarity NPD4754 Approved
0.6667 Remote Similarity NPD6084 Phase 2
0.6667 Remote Similarity NPD8035 Phase 2
0.6667 Remote Similarity NPD8034 Phase 2
0.6667 Remote Similarity NPD5175 Approved
0.6667 Remote Similarity NPD4688 Approved
0.6667 Remote Similarity NPD4694 Approved
0.6667 Remote Similarity NPD4689 Approved
0.6667 Remote Similarity NPD4693 Phase 3
0.6667 Remote Similarity NPD5693 Phase 1
0.6667 Remote Similarity NPD6098 Approved
0.6667 Remote Similarity NPD5174 Approved
0.6667 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7507 Approved
0.6636 Remote Similarity NPD6053 Discontinued
0.6636 Remote Similarity NPD6882 Approved
0.6636 Remote Similarity NPD8297 Approved
0.6634 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6633 Remote Similarity NPD6080 Approved
0.6633 Remote Similarity NPD4753 Phase 2
0.6633 Remote Similarity NPD6904 Approved
0.6633 Remote Similarity NPD6673 Approved
0.6632 Remote Similarity NPD4786 Approved
0.6632 Remote Similarity NPD3665 Phase 1
0.6632 Remote Similarity NPD3666 Approved
0.6632 Remote Similarity NPD3133 Approved
0.6606 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6606 Remote Similarity NPD4634 Approved
0.6602 Remote Similarity NPD5696 Approved
0.6588 Remote Similarity NPD7331 Phase 2
0.6569 Remote Similarity NPD7614 Phase 1
0.6566 Remote Similarity NPD5692 Phase 3
0.6559 Remote Similarity NPD7525 Registered
0.6542 Remote Similarity NPD4767 Approved
0.6542 Remote Similarity NPD4768 Approved
0.6535 Remote Similarity NPD6001 Approved
0.6531 Remote Similarity NPD5208 Approved
0.6531 Remote Similarity NPD6672 Approved
0.6531 Remote Similarity NPD5737 Approved
0.6522 Remote Similarity NPD6319 Approved
0.6522 Remote Similarity NPD3617 Approved
0.6522 Remote Similarity NPD5784 Clinical (unspecified phase)
0.65 Remote Similarity NPD5694 Approved
0.65 Remote Similarity NPD7319 Approved
0.65 Remote Similarity NPD6050 Approved
0.6495 Remote Similarity NPD5279 Phase 3
0.6495 Remote Similarity NPD6409 Approved
0.6495 Remote Similarity NPD7334 Approved
0.6495 Remote Similarity NPD5330 Approved
0.6495 Remote Similarity NPD6684 Approved
0.6495 Remote Similarity NPD7521 Approved
0.6495 Remote Similarity NPD7146 Approved
0.6489 Remote Similarity NPD4692 Approved
0.6489 Remote Similarity NPD4139 Approved
0.6471 Remote Similarity NPD7341 Phase 2
0.6466 Remote Similarity NPD5983 Phase 2
0.646 Remote Similarity NPD6274 Approved
0.6458 Remote Similarity NPD3668 Phase 3
0.6442 Remote Similarity NPD4225 Approved
0.6422 Remote Similarity NPD4729 Approved
0.6422 Remote Similarity NPD4730 Approved
0.6422 Remote Similarity NPD5128 Approved
0.6415 Remote Similarity NPD7632 Discontinued
0.6404 Remote Similarity NPD7115 Discovery
0.6404 Remote Similarity NPD6317 Approved
0.64 Remote Similarity NPD6698 Approved
0.64 Remote Similarity NPD46 Approved
0.64 Remote Similarity NPD5207 Approved
0.64 Remote Similarity NPD4096 Approved
0.6392 Remote Similarity NPD1694 Approved
0.6383 Remote Similarity NPD5368 Approved
0.6381 Remote Similarity NPD6404 Discontinued
0.6364 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6364 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6364 Remote Similarity NPD6903 Approved
0.6356 Remote Similarity NPD8328 Phase 3
0.6356 Remote Similarity NPD7604 Phase 2
0.6348 Remote Similarity NPD6314 Approved
0.6348 Remote Similarity NPD6335 Approved
0.6348 Remote Similarity NPD6313 Approved
0.6344 Remote Similarity NPD6115 Approved
0.6344 Remote Similarity NPD6697 Approved
0.6344 Remote Similarity NPD6114 Approved
0.6344 Remote Similarity NPD6118 Approved
0.6337 Remote Similarity NPD7983 Approved
0.6337 Remote Similarity NPD7637 Suspended
0.633 Remote Similarity NPD6412 Phase 2
0.633 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6327 Remote Similarity NPD6422 Discontinued
0.6311 Remote Similarity NPD4629 Approved
0.6311 Remote Similarity NPD5210 Approved
0.6306 Remote Similarity NPD5169 Approved
0.6306 Remote Similarity NPD5250 Approved
0.6306 Remote Similarity NPD5249 Phase 3
0.6306 Remote Similarity NPD5251 Approved
0.6306 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6306 Remote Similarity NPD5248 Approved
0.6306 Remote Similarity NPD5247 Approved
0.6306 Remote Similarity NPD5135 Approved
0.6303 Remote Similarity NPD7492 Approved
0.6293 Remote Similarity NPD7100 Approved
0.6293 Remote Similarity NPD7101 Approved
0.6277 Remote Similarity NPD4195 Approved
0.6261 Remote Similarity NPD8295 Clinical (unspecified phase)
0.625 Remote Similarity NPD6336 Discontinued
0.625 Remote Similarity NPD5216 Approved
0.625 Remote Similarity NPD5217 Approved
0.625 Remote Similarity NPD6616 Approved
0.625 Remote Similarity NPD6435 Approved
0.625 Remote Similarity NPD5127 Approved
0.625 Remote Similarity NPD7839 Suspended
0.625 Remote Similarity NPD5215 Approved
0.6239 Remote Similarity NPD6059 Approved

Structure

External Identifiers

PubChem CID   57409763
ChEMBL   CHEMBL2034997
ZINC  

Physicochemical Properties

Molecular Weight:  334.21
ALogP:  3.0901
MLogP:  3.22
XLogP:  3.392
# Rotatable Bonds:  10
Polar Surface Area:  55.76
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  24

Download Data

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