Natural Product: NPC473056

Natural Product ID:  NPC473056
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C15H21NO3
Standard InCHIKey:  OQJADHLOEAOIGC-YIVACMHISA-N
Standard InCHI:  InChI=1S/C15H21NO3/c1-4-11-8-9(2)7-10(3)13(11)14-12(17)5-6-16(19)15(14)18/h4-6,9-11,13,17,19H,1,7-8H2,2-3H3/t9-,10+,11-,13?/m1/s1
Canonical SMILES:  C=C[C@@H]1C[C@H](C)C[C@@H](C1c1c(O)ccn(c1=O)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
NPO4374 Tolypocladium cylindrosporum Species Ophiocordycipitaceae Eukaryota PMID[26356746]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT179 Cell Line A2780 Homo sapiens IC50 = 1360 nM 9917318
NPT81 Cell Line A549 Homo sapiens IC50 = 1240 nM 21044847
NPT81 Cell Line A549 Homo sapiens Activity = 21.94 % 20061160
NPT81 Cell Line A549 Homo sapiens Activity = 3 % 20061160
NPT81 Cell Line A549 Homo sapiens Activity = 16.02 % 20056545
NPT81 Cell Line A549 Homo sapiens Activity = 82.63 % 20056545
NPT81 Cell Line A549 Homo sapiens Activity = 78.16 % 20056545
NPT81 Cell Line A549 Homo sapiens Activity = 4.35 % 20036535
NPT81 Cell Line A549 Homo sapiens Activity = 17.49 % 20036535
NPT81 Cell Line A549 Homo sapiens Activity = 28.3 % 19095451
NPT81 Cell Line A549 Homo sapiens Activity = 5.41 % 18220356
NPT81 Cell Line A549 Homo sapiens Activity = 4.25 % 18220356
NPT81 Cell Line A549 Homo sapiens Activity = 1.06 % 16643022
NPT111 Cell Line K562 Homo sapiens IC50 = 1830 nM 9873651
NPT81 Cell Line A549 Homo sapiens Activity = 1.35 % 17249727
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 = 1630 nM 10.1039/C5MD00589B

  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 NPC473056 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
0.954 High Similarity NPC247316
0.7714 Intermediate Similarity NPC44733
0.7087 Intermediate Similarity NPC316730
0.7048 Intermediate Similarity NPC318544
0.6981 Remote Similarity NPC470073
0.6607 Remote Similarity NPC143173
0.6606 Remote Similarity NPC476328
0.6542 Remote Similarity NPC77703
0.6486 Remote Similarity NPC476276
0.6486 Remote Similarity NPC470072
0.6465 Remote Similarity NPC76283
0.6389 Remote Similarity NPC34193
0.6364 Remote Similarity NPC469958
0.6321 Remote Similarity NPC247220
0.632 Remote Similarity NPC81092
0.632 Remote Similarity NPC103605
0.6303 Remote Similarity NPC477140
0.6303 Remote Similarity NPC477143
0.6296 Remote Similarity NPC477964
0.6277 Remote Similarity NPC476346
0.625 Remote Similarity NPC150162
0.6237 Remote Similarity NPC130016
0.6237 Remote Similarity NPC109576
0.6237 Remote Similarity NPC56747
0.6237 Remote Similarity NPC180015
0.6182 Remote Similarity NPC226509
0.6182 Remote Similarity NPC152718
0.6163 Remote Similarity NPC472304
0.6163 Remote Similarity NPC276764
0.6162 Remote Similarity NPC469804
0.6162 Remote Similarity NPC469806
0.6162 Remote Similarity NPC469805
0.6162 Remote Similarity NPC469799
0.6161 Remote Similarity NPC476926
0.6161 Remote Similarity NPC185929
0.614 Remote Similarity NPC175585
0.6139 Remote Similarity NPC182106
0.6139 Remote Similarity NPC311769
0.6129 Remote Similarity NPC133253
0.6129 Remote Similarity NPC21944
0.6122 Remote Similarity NPC469798
0.6122 Remote Similarity NPC469797
0.6111 Remote Similarity NPC184033
0.61 Remote Similarity NPC279639
0.61 Remote Similarity NPC3856
0.6091 Remote Similarity NPC474001
0.6082 Remote Similarity NPC189485
0.6082 Remote Similarity NPC471409
0.6082 Remote Similarity NPC275494
0.6058 Remote Similarity NPC249312
0.6053 Remote Similarity NPC476918
0.6053 Remote Similarity NPC24596
0.6053 Remote Similarity NPC476920
0.6042 Remote Similarity NPC151622
0.6042 Remote Similarity NPC7629
0.6042 Remote Similarity NPC472305
0.6042 Remote Similarity NPC1254
0.604 Remote Similarity NPC61321
0.604 Remote Similarity NPC143344
0.604 Remote Similarity NPC78058
0.604 Remote Similarity NPC135639
0.604 Remote Similarity NPC234822
0.6036 Remote Similarity NPC58200
0.6022 Remote Similarity NPC328895
0.602 Remote Similarity NPC27817
0.6018 Remote Similarity NPC230677
0.6 Remote Similarity NPC474796
0.6 Remote Similarity NPC329866
0.6 Remote Similarity NPC474797
0.5981 Remote Similarity NPC476754
0.5979 Remote Similarity NPC266193
0.5979 Remote Similarity NPC34110
0.5979 Remote Similarity NPC257666
0.5978 Remote Similarity NPC310992
0.5978 Remote Similarity NPC260474
0.5978 Remote Similarity NPC188292
0.5963 Remote Similarity NPC472166
0.5962 Remote Similarity NPC259252
0.596 Remote Similarity NPC250632
0.596 Remote Similarity NPC476560
0.5948 Remote Similarity NPC63511
0.5948 Remote Similarity NPC476290
0.5948 Remote Similarity NPC72688
0.5938 Remote Similarity NPC473171
0.5934 Remote Similarity NPC255781
0.5926 Remote Similarity NPC256452
0.5922 Remote Similarity NPC472136
0.5922 Remote Similarity NPC157479
0.5914 Remote Similarity NPC474060
0.5913 Remote Similarity NPC476919
0.5909 Remote Similarity NPC127582
0.59 Remote Similarity NPC225515
0.5895 Remote Similarity NPC35656
0.5889 Remote Similarity NPC475124
0.5889 Remote Similarity NPC285371
0.5882 Remote Similarity NPC87552
0.5882 Remote Similarity NPC207048
0.5876 Remote Similarity NPC19907
0.5876 Remote Similarity NPC469793
0.5876 Remote Similarity NPC263582
0.5876 Remote Similarity NPC214125
0.5876 Remote Similarity NPC469796
0.5876 Remote Similarity NPC320667
0.5865 Remote Similarity NPC476293
0.5849 Remote Similarity NPC17143
0.5849 Remote Similarity NPC47230
0.5847 Remote Similarity NPC476269
0.5842 Remote Similarity NPC477583
0.5825 Remote Similarity NPC147513
0.5824 Remote Similarity NPC251118
0.5816 Remote Similarity NPC97377
0.5816 Remote Similarity NPC91665
0.5812 Remote Similarity NPC469603
0.5806 Remote Similarity NPC87141
0.58 Remote Similarity NPC287063
0.58 Remote Similarity NPC472301
0.5789 Remote Similarity NPC54123
0.5789 Remote Similarity NPC476921
0.5784 Remote Similarity NPC297398
0.5778 Remote Similarity NPC288253
0.5773 Remote Similarity NPC476795
0.5773 Remote Similarity NPC63284
0.5761 Remote Similarity NPC187315
0.5758 Remote Similarity NPC179028
0.5758 Remote Similarity NPC62336
0.5755 Remote Similarity NPC36668
0.5755 Remote Similarity NPC118011
0.575 Remote Similarity NPC176336
0.5747 Remote Similarity NPC115385
0.5745 Remote Similarity NPC256846
0.5745 Remote Similarity NPC139397
0.5743 Remote Similarity NPC121984
0.5743 Remote Similarity NPC477582
0.5743 Remote Similarity NPC4166
0.5743 Remote Similarity NPC470034
0.5743 Remote Similarity NPC475863
0.5741 Remote Similarity NPC476752
0.5741 Remote Similarity NPC476753
0.5714 Remote Similarity NPC186554
0.5714 Remote Similarity NPC110725
0.5714 Remote Similarity NPC26597
0.5714 Remote Similarity NPC75315
0.5714 Remote Similarity NPC163016
0.5714 Remote Similarity NPC180886
0.5714 Remote Similarity NPC76966
0.5714 Remote Similarity NPC469662
0.5702 Remote Similarity NPC474563
0.5702 Remote Similarity NPC199831
0.5702 Remote Similarity NPC68001
0.5702 Remote Similarity NPC474828
0.5702 Remote Similarity NPC474827
0.57 Remote Similarity NPC308038
0.57 Remote Similarity NPC120699
0.57 Remote Similarity NPC471597
0.57 Remote Similarity NPC127430
0.5699 Remote Similarity NPC290350
0.5699 Remote Similarity NPC4370
0.5686 Remote Similarity NPC142253
0.5686 Remote Similarity NPC311092
0.5686 Remote Similarity NPC215474
0.5686 Remote Similarity NPC268122
0.5686 Remote Similarity NPC472867
0.5686 Remote Similarity NPC472239
0.5686 Remote Similarity NPC477581
0.5686 Remote Similarity NPC3511
0.5684 Remote Similarity NPC307176
0.5684 Remote Similarity NPC260040
0.5684 Remote Similarity NPC251929
0.5684 Remote Similarity NPC265782
0.5684 Remote Similarity NPC2634
0.5682 Remote Similarity NPC56905
0.5682 Remote Similarity NPC27610
0.5678 Remote Similarity NPC328052
0.5673 Remote Similarity NPC476426
0.5673 Remote Similarity NPC33881
0.567 Remote Similarity NPC3753
0.567 Remote Similarity NPC213223
0.567 Remote Similarity NPC237591
0.5667 Remote Similarity NPC60565
0.5667 Remote Similarity NPC469728
0.5664 Remote Similarity NPC476922
0.566 Remote Similarity NPC72397
0.5657 Remote Similarity NPC244256
0.5657 Remote Similarity NPC86452
0.5657 Remote Similarity NPC316324
0.5657 Remote Similarity NPC308050
0.5657 Remote Similarity NPC61952
0.5656 Remote Similarity NPC476190
0.5652 Remote Similarity NPC268039
0.5648 Remote Similarity NPC145707
0.5648 Remote Similarity NPC314500
0.5648 Remote Similarity NPC474018
0.5648 Remote Similarity NPC204341
0.5648 Remote Similarity NPC473986
0.5644 Remote Similarity NPC138492
0.5644 Remote Similarity NPC233352
0.5644 Remote Similarity NPC271104
0.5644 Remote Similarity NPC824
0.5644 Remote Similarity NPC476809
0.5644 Remote Similarity NPC172013

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC473056 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
0.7045 Intermediate Similarity NPD815 Approved
0.7045 Intermediate Similarity NPD816 Approved
0.6161 Remote Similarity NPD7333 Discontinued
0.6132 Remote Similarity NPD5769 Clinical (unspecified phase)
0.61 Remote Similarity NPD3527 Clinical (unspecified phase)
0.6 Remote Similarity NPD4058 Approved
0.6 Remote Similarity NPD4687 Approved
0.5918 Remote Similarity NPD1402 Approved
0.5833 Remote Similarity NPD5733 Approved
0.5789 Remote Similarity NPD5276 Approved
0.5745 Remote Similarity NPD4137 Phase 3
0.5727 Remote Similarity NPD5349 Clinical (unspecified phase)
0.5684 Remote Similarity NPD4747 Approved
0.5684 Remote Similarity NPD4691 Approved
0.5619 Remote Similarity NPD4519 Discontinued
0.5619 Remote Similarity NPD4623 Approved
0.5606 Remote Similarity NPD2754 Discontinued

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3608616
ZINC  

Physicochemical Properties

Molecular Weight:  263.15
ALogP:  -0.7771
MLogP:  2.67
XLogP:  3.93
# Rotatable Bonds:  6
Polar Surface Area:  60.77
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  2
# Heavy Atoms:  19

Download Data

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