Natural Product: NPC313813

Natural Product ID:  NPC313813
Common Name:   4-Amino-1-[5-Amino-6-[1-[4-Amino-3,5-Dihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-2,3,4,5,6-Pentahydroxyhexyl]-3,4-Dihydroxyoxan-2-Yl]Pyrimidin-2-One
IUPAC Name:   4-amino-1-[5-amino-6-[1-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6-pentahydroxyhexyl]-3,4-dihydroxyoxan-2-yl]pyrimidin-2-one
Synonyms:  
Molecular Formula:   C21H37N5O14
Standard InCHIKey:  VQQSDVBOXQHCHU-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C21H37N5O14/c22-7-1-2-26(21(37)25-7)19-16(36)12(32)9(24)17(39-19)18(15(35)14(34)10(30)5(29)3-27)40-20-13(33)8(23)11(31)6(4-28)38-20/h1-2,5-6,8-20,27-36H,3-4,23-24H2,(H2,22,25,37)
Canonical SMILES:  OCC(C(C(C(C(C1OC(C(C(C1N)O)O)n1ccc(=N)nc1O)OC1OC(CO)C(C(C1O)N)O)O)O)O)O
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
NPO1653 Streptomyces longissimus Species Streptomycetaceae Bacteria StreptomeDB*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT368 Cell Line SN12C Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT367 Cell Line MDA-N Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT370 Cell Line NCI-H23 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT369 Cell Line ACHN Homo sapiens GI50 21677.04 nM PubChem BioAssay data set
NPT371 Cell Line UO-31 Homo sapiens GI50 51999.6 nM PubChem BioAssay data set
NPT372 Cell Line HOP-92 Homo sapiens GI50 3784.43 nM PubChem BioAssay data set
NPT116 Cell Line HL-60 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT374 Cell Line SF-539 Homo sapiens GI50 11297.96 nM PubChem BioAssay data set
NPT90 Cell Line DU-145 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT376 Cell Line A498 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 22438.82 nM PubChem BioAssay data set
NPT112 Cell Line MOLT-4 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT379 Cell Line HOP-62 Homo sapiens GI50 20749.14 nM PubChem BioAssay data set
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 49090.79 nM PubChem BioAssay data set
NPT380 Cell Line U-251 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 81470.43 nM PubChem BioAssay data set
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 14996.85 nM PubChem BioAssay data set
NPT383 Cell Line SNB-19 Homo sapiens GI50 47315.13 nM PubChem BioAssay data set
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 6441.69 nM PubChem BioAssay data set
NPT384 Cell Line TK-10 Homo sapiens GI50 85901.35 nM PubChem BioAssay data set
NPT385 Cell Line SR Homo sapiens GI50 19906.73 nM PubChem BioAssay data set
NPT323 Cell Line SW-620 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT455 Cell Line NCI-H522 Homo sapiens GI50 22490.55 nM PubChem BioAssay data set
NPT386 Cell Line KM12 Homo sapiens GI50 69984.2 nM PubChem BioAssay data set
NPT387 Cell Line M14 Homo sapiens GI50 43954.16 nM PubChem BioAssay data set
NPT388 Cell Line NCI-H322M Homo sapiens GI50 48194.78 nM PubChem BioAssay data set
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT390 Cell Line LOX IMVI Homo sapiens GI50 21677.04 nM PubChem BioAssay data set
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 3539.97 nM PubChem BioAssay data set
NPT457 Cell Line BT-549 Homo sapiens GI50 31260.79 nM PubChem BioAssay data set
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT391 Cell Line HCC 2998 Homo sapiens GI50 5260.17 nM PubChem BioAssay data set
NPT393 Cell Line HCT-116 Homo sapiens GI50 46344.69 nM PubChem BioAssay data set
NPT148 Cell Line HCT-15 Homo sapiens GI50 36307.81 nM PubChem BioAssay data set
NPT395 Cell Line SF-268 Homo sapiens GI50 11040.79 nM PubChem BioAssay data set
NPT394 Cell Line EKVX Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT83 Cell Line MCF7 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT306 Cell Line PC-3 Homo sapiens GI50 50699.07 nM PubChem BioAssay data set
NPT396 Cell Line T47D Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT398 Cell Line UACC-62 Homo sapiens GI50 70957.78 nM PubChem BioAssay data set
NPT397 Cell Line NCI-H460 Homo sapiens GI50 21978.6 nM PubChem BioAssay data set
NPT308 Cell Line CAKI-1 Homo sapiens GI50 60953.69 nM PubChem BioAssay data set
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT458 Cell Line IGROV-1 Homo sapiens GI50 30690.22 nM PubChem BioAssay data set
NPT399 Cell Line SF-295 Homo sapiens GI50 13091.82 nM PubChem BioAssay data set
NPT402 Cell Line Hs-578T Homo sapiens GI50 1981.53 nM PubChem BioAssay data set
NPT401 Cell Line 786-0 Homo sapiens GI50 35481.34 nM PubChem BioAssay data set
NPT403 Cell Line UACC-257 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT139 Cell Line HT-29 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT407 Cell Line COLO 205 Homo sapiens GI50 100000 nM PubChem BioAssay data set

  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 NPC313813 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
0.7405 Intermediate Similarity NPC318142
0.7222 Intermediate Similarity NPC62927
0.7222 Intermediate Similarity NPC190334
0.7018 Intermediate Similarity NPC90240
0.6983 Remote Similarity NPC328914
0.6957 Remote Similarity NPC328779
0.6944 Remote Similarity NPC229249
0.693 Remote Similarity NPC6166
0.693 Remote Similarity NPC226769
0.693 Remote Similarity NPC280946
0.6891 Remote Similarity NPC314413
0.6891 Remote Similarity NPC314398
0.6891 Remote Similarity NPC239705
0.687 Remote Similarity NPC120887
0.6842 Remote Similarity NPC313962
0.6833 Remote Similarity NPC322449
0.6833 Remote Similarity NPC62845
0.6833 Remote Similarity NPC92874
0.6833 Remote Similarity NPC189854
0.6833 Remote Similarity NPC166242
0.678 Remote Similarity NPC315036
0.6777 Remote Similarity NPC10897
0.6777 Remote Similarity NPC325900
0.6757 Remote Similarity NPC306838
0.6729 Remote Similarity NPC318258
0.6724 Remote Similarity NPC330590
0.6696 Remote Similarity NPC329384
0.6636 Remote Similarity NPC316807
0.6617 Remote Similarity NPC315058
0.6606 Remote Similarity NPC271772
0.6606 Remote Similarity NPC36927
0.656 Remote Similarity NPC57436
0.656 Remote Similarity NPC121479
0.6549 Remote Similarity NPC328806
0.6532 Remote Similarity NPC155087
0.6532 Remote Similarity NPC149843
0.6514 Remote Similarity NPC471420
0.65 Remote Similarity NPC56298
0.65 Remote Similarity NPC471628
0.6491 Remote Similarity NPC470284
0.6452 Remote Similarity NPC59589
0.6422 Remote Similarity NPC70574
0.6404 Remote Similarity NPC314007
0.6404 Remote Similarity NPC43850
0.6404 Remote Similarity NPC314408
0.6404 Remote Similarity NPC477060
0.6404 Remote Similarity NPC123746
0.6404 Remote Similarity NPC470282
0.6396 Remote Similarity NPC165119
0.6382 Remote Similarity NPC316244
0.633 Remote Similarity NPC98750
0.633 Remote Similarity NPC150557
0.6325 Remote Similarity NPC61894
0.6325 Remote Similarity NPC475603
0.6293 Remote Similarity NPC195969
0.6293 Remote Similarity NPC176381
0.6279 Remote Similarity NPC241597
0.624 Remote Similarity NPC475918
0.6222 Remote Similarity NPC325750
0.6218 Remote Similarity NPC470283
0.6202 Remote Similarity NPC314306
0.6186 Remote Similarity NPC208537
0.6186 Remote Similarity NPC328646
0.6186 Remote Similarity NPC270005
0.6134 Remote Similarity NPC315334
0.6126 Remote Similarity NPC100204
0.6126 Remote Similarity NPC83248
0.6121 Remote Similarity NPC214376
0.6091 Remote Similarity NPC314772
0.6091 Remote Similarity NPC314968
0.6074 Remote Similarity NPC245534
0.6048 Remote Similarity NPC42320
0.6048 Remote Similarity NPC188453
0.6034 Remote Similarity NPC313552
0.6029 Remote Similarity NPC94319
0.6 Remote Similarity NPC476523
0.6 Remote Similarity NPC216278
0.5985 Remote Similarity NPC259586
0.5966 Remote Similarity NPC139782
0.5966 Remote Similarity NPC209047
0.5966 Remote Similarity NPC43074
0.5966 Remote Similarity NPC74672
0.5966 Remote Similarity NPC242503
0.5965 Remote Similarity NPC263058
0.5952 Remote Similarity NPC55336
0.5948 Remote Similarity NPC43246
0.5948 Remote Similarity NPC89051
0.594 Remote Similarity NPC222481
0.594 Remote Similarity NPC470621
0.5917 Remote Similarity NPC473950
0.5917 Remote Similarity NPC111567
0.5917 Remote Similarity NPC473581
0.5917 Remote Similarity NPC475125
0.5917 Remote Similarity NPC15851
0.5917 Remote Similarity NPC473604
0.5917 Remote Similarity NPC309898
0.5917 Remote Similarity NPC186840
0.5917 Remote Similarity NPC263545
0.5912 Remote Similarity NPC20035
0.5888 Remote Similarity NPC327486
0.5888 Remote Similarity NPC223174
0.5888 Remote Similarity NPC327753
0.5877 Remote Similarity NPC315969
0.5873 Remote Similarity NPC477198
0.5862 Remote Similarity NPC125253
0.5862 Remote Similarity NPC253975
0.5862 Remote Similarity NPC192025
0.584 Remote Similarity NPC271207
0.584 Remote Similarity NPC206711
0.584 Remote Similarity NPC255175
0.584 Remote Similarity NPC225978
0.5827 Remote Similarity NPC221148
0.5827 Remote Similarity NPC284651
0.582 Remote Similarity NPC158445
0.582 Remote Similarity NPC3568
0.582 Remote Similarity NPC192066
0.582 Remote Similarity NPC17290
0.582 Remote Similarity NPC156782
0.582 Remote Similarity NPC256570
0.582 Remote Similarity NPC282088
0.582 Remote Similarity NPC157353
0.582 Remote Similarity NPC54961
0.5814 Remote Similarity NPC315426
0.5812 Remote Similarity NPC83839
0.5798 Remote Similarity NPC315063
0.5785 Remote Similarity NPC282705
0.5785 Remote Similarity NPC182632
0.576 Remote Similarity NPC315170
0.5755 Remote Similarity NPC129100
0.5755 Remote Similarity NPC322801
0.5755 Remote Similarity NPC291650
0.5738 Remote Similarity NPC36985
0.5738 Remote Similarity NPC17892
0.5736 Remote Similarity NPC329277
0.5727 Remote Similarity NPC315806
0.5726 Remote Similarity NPC8098
0.5726 Remote Similarity NPC189629
0.5726 Remote Similarity NPC197294
0.5726 Remote Similarity NPC183449
0.5714 Remote Similarity NPC68327
0.5691 Remote Similarity NPC283698
0.5691 Remote Similarity NPC262312
0.5691 Remote Similarity NPC23454
0.5691 Remote Similarity NPC35269
0.5691 Remote Similarity NPC70323
0.5691 Remote Similarity NPC73765
0.569 Remote Similarity NPC106780
0.5683 Remote Similarity NPC471262
0.5683 Remote Similarity NPC139857
0.5625 Remote Similarity NPC317377
0.5625 Remote Similarity NPC319334
0.5625 Remote Similarity NPC321485
0.5625 Remote Similarity NPC327517
0.5625 Remote Similarity NPC322372
0.5603 Remote Similarity NPC75839
0.56 Remote Similarity NPC45313
0.56 Remote Similarity NPC313821

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC313813 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
0.7565 Intermediate Similarity NPD6946 Approved
0.7431 Intermediate Similarity NPD6943 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD9585 Discontinued
0.7222 Intermediate Similarity NPD9603 Phase 3
0.7222 Intermediate Similarity NPD9604 Approved
0.7222 Intermediate Similarity NPD9602 Phase 3
0.7107 Intermediate Similarity NPD1805 Phase 2
0.7107 Intermediate Similarity NPD1804 Phase 2
0.7059 Intermediate Similarity NPD1428 Phase 2
0.704 Intermediate Similarity NPD6935 Phase 3
0.704 Intermediate Similarity NPD6936 Clinical (unspecified phase)
0.7034 Intermediate Similarity NPD4743 Phase 2
0.6983 Remote Similarity NPD1455 Phase 3
0.6983 Remote Similarity NPD1454 Phase 3
0.6944 Remote Similarity NPD9601 Approved
0.693 Remote Similarity NPD6948 Phase 3
0.6891 Remote Similarity NPD3161 Clinical (unspecified phase)
0.6864 Remote Similarity NPD7651 Approved
0.675 Remote Similarity NPD8045 Clinical (unspecified phase)
0.6724 Remote Similarity NPD514 Clinical (unspecified phase)
0.6724 Remote Similarity NPD5381 Approved
0.6724 Remote Similarity NPD5377 Approved
0.6724 Remote Similarity NPD5378 Approved
0.6696 Remote Similarity NPD301 Discontinued
0.6696 Remote Similarity NPD9553 Approved
0.6696 Remote Similarity NPD9554 Approved
0.6667 Remote Similarity NPD9600 Approved
0.6639 Remote Similarity NPD5376 Approved
0.6614 Remote Similarity NPD3204 Clinical (unspecified phase)
0.6589 Remote Similarity NPD6918 Phase 1
0.6579 Remote Similarity NPD267 Discontinued
0.656 Remote Similarity NPD4833 Approved
0.656 Remote Similarity NPD35 Approved
0.6552 Remote Similarity NPD215 Discontinued
0.6545 Remote Similarity NPD9572 Clinical (unspecified phase)
0.6525 Remote Similarity NPD6428 Approved
0.6515 Remote Similarity NPD6436 Phase 3
0.65 Remote Similarity NPD4835 Approved
0.65 Remote Similarity NPD4837 Approved
0.65 Remote Similarity NPD4838 Approved
0.65 Remote Similarity NPD4836 Approved
0.6484 Remote Similarity NPD3138 Phase 3
0.6455 Remote Similarity NPD9573 Phase 2
0.6434 Remote Similarity NPD3139 Phase 3
0.6404 Remote Similarity NPD3207 Approved
0.6404 Remote Similarity NPD3202 Approved
0.6404 Remote Similarity NPD3208 Approved
0.6404 Remote Similarity NPD3203 Approved
0.6404 Remote Similarity NPD3201 Approved
0.6404 Remote Similarity NPD3209 Approved
0.6389 Remote Similarity NPD9372 Phase 2
0.6379 Remote Similarity NPD285 Discontinued
0.6349 Remote Similarity NPD284 Phase 1
0.6349 Remote Similarity NPD6941 Approved
0.6333 Remote Similarity NPD4282 Approved
0.6333 Remote Similarity NPD3121 Phase 2
0.6316 Remote Similarity NPD3200 Clinical (unspecified phase)
0.6308 Remote Similarity NPD4830 Approved
0.6308 Remote Similarity NPD4831 Approved
0.6308 Remote Similarity NPD4832 Approved
0.6303 Remote Similarity NPD2621 Clinical (unspecified phase)
0.6293 Remote Similarity NPD5798 Approved
0.6293 Remote Similarity NPD5794 Approved
0.6293 Remote Similarity NPD5795 Approved
0.6293 Remote Similarity NPD5797 Approved
0.6293 Remote Similarity NPD5796 Clinical (unspecified phase)
0.629 Remote Similarity NPD2700 Approved
0.6283 Remote Similarity NPD9555 Phase 2
0.6279 Remote Similarity NPD3731 Phase 3
0.627 Remote Similarity NPD6693 Phase 3
0.626 Remote Similarity NPD244 Clinical (unspecified phase)
0.6202 Remote Similarity NPD6430 Approved
0.6202 Remote Similarity NPD6429 Approved
0.6198 Remote Similarity NPD192 Phase 2
0.6161 Remote Similarity NPD2691 Clinical (unspecified phase)
0.6121 Remote Similarity NPD2698 Approved
0.6119 Remote Similarity NPD8346 Approved
0.6119 Remote Similarity NPD8347 Approved
0.6119 Remote Similarity NPD8345 Approved
0.6091 Remote Similarity NPD9434 Approved
0.6091 Remote Similarity NPD9435 Approved
0.6083 Remote Similarity NPD6424 Approved
0.608 Remote Similarity NPD2633 Phase 1
0.6055 Remote Similarity NPD9407 Approved
0.6047 Remote Similarity NPD8087 Discontinued
0.6034 Remote Similarity NPD241 Discontinued
0.6029 Remote Similarity NPD4827 Approved
0.6029 Remote Similarity NPD4828 Approved
0.6029 Remote Similarity NPD4826 Approved
0.6017 Remote Similarity NPD3716 Discontinued
0.6014 Remote Similarity NPD4816 Clinical (unspecified phase)
0.6 Remote Similarity NPD6426 Approved
0.6 Remote Similarity NPD6427 Approved
0.6 Remote Similarity NPD6423 Approved
0.6 Remote Similarity NPD2690 Discontinued
0.6 Remote Similarity NPD1706 Clinical (unspecified phase)
0.6 Remote Similarity NPD6425 Approved
0.6 Remote Similarity NPD1061 Clinical (unspecified phase)
0.5982 Remote Similarity NPD9429 Discontinued
0.5966 Remote Similarity NPD8522 Clinical (unspecified phase)
0.5948 Remote Similarity NPD9580 Clinical (unspecified phase)
0.5948 Remote Similarity NPD9581 Clinical (unspecified phase)
0.594 Remote Similarity NPD869 Approved
0.5917 Remote Similarity NPD1686 Approved
0.5897 Remote Similarity NPD1760 Approved
0.5893 Remote Similarity NPD9427 Approved
0.5888 Remote Similarity NPD9445 Approved
0.5882 Remote Similarity NPD9565 Discontinued
0.5859 Remote Similarity NPD1385 Discontinued
0.5833 Remote Similarity NPD6433 Approved
0.5833 Remote Similarity NPD6431 Approved
0.5833 Remote Similarity NPD6434 Clinical (unspecified phase)
0.5833 Remote Similarity NPD6432 Approved
0.5827 Remote Similarity NPD1450 Approved
0.5827 Remote Similarity NPD1449 Approved
0.5814 Remote Similarity NPD8307 Discontinued
0.5781 Remote Similarity NPD3128 Phase 3
0.578 Remote Similarity NPD9405 Approved
0.5772 Remote Similarity NPD7844 Discontinued
0.5772 Remote Similarity NPD762 Discontinued
0.5755 Remote Similarity NPD9031 Approved
0.5755 Remote Similarity NPD9033 Approved
0.5755 Remote Similarity NPD9032 Approved
0.5755 Remote Similarity NPD9030 Approved
0.5752 Remote Similarity NPD9403 Discontinued
0.5748 Remote Similarity NPD7141 Clinical (unspecified phase)
0.5748 Remote Similarity NPD7139 Approved
0.5748 Remote Similarity NPD7140 Approved
0.5736 Remote Similarity NPD3129 Phase 3
0.5727 Remote Similarity NPD9653 Clinical (unspecified phase)
0.5726 Remote Similarity NPD361 Discontinued
0.5726 Remote Similarity NPD9654 Phase 2
0.5714 Remote Similarity NPD591 Approved
0.5714 Remote Similarity NPD577 Phase 3
0.5692 Remote Similarity NPD8140 Approved
0.5691 Remote Similarity NPD9639 Clinical (unspecified phase)
0.568 Remote Similarity NPD5789 Clinical (unspecified phase)
0.561 Remote Similarity NPD1447 Phase 3
0.561 Remote Similarity NPD1446 Phase 3
0.56 Remote Similarity NPD3189 Approved
0.56 Remote Similarity NPD3191 Approved
0.56 Remote Similarity NPD3190 Approved

Structure

External Identifiers

PubChem CID   66365
ChEMBL   CHEMBL2001051
ZINC  

Physicochemical Properties

Molecular Weight:  583.23
ALogP:  -7.7786
MLogP:  1.68
XLogP:  -5.88
# Rotatable Bonds:  23
Polar Surface Area:  341.71
# H-Bond Aceptor:  19
# H-Bond Donor:  14
# Rings:  3
# Heavy Atoms:  40

Download Data

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