Natural Product: NPC470116

Natural Product ID:  NPC470116
Common Name:   n.a.
IUPAC Name:  
Synonyms:   23-Epivepaol
Molecular Formula:   C37H52O15
Standard InCHIKey:  ZMBSZFLUIUMZOK-GYBMRARMSA-N
Standard InCHI:  InChI=1S/C37H52O15/c1-9-16(2)29(40)51-20-12-21(49-17(3)38)35(31(42)46-8)15-47-24-27(35)34(20)14-48-25(30(41)45-7)26(34)32(4,28(24)39)37-23-11-19(33(37,5)52-37)36(43)13-18(44-6)10-22(36)50-23/h16,18-28,39,43H,9-15H2,1-8H3/t16?,18-,19?,20+,21-,22-,23?,24-,25+,26+,27-,28-,32+,33+,34-,35+,36+,37+/m1/s1
Canonical SMILES:  CO[C@@H]1C[C@@H]2[C@@](C1)(O)C1CC(O2)[C@@]2([C@@]1(C)O2)[C@]1(C)[C@H](O)[C@@H]2OC[C@]3([C@H]2[C@@]2([C@H]1[C@H](OC2)C(=O)OC)[C@@H](OC(=O)C(CC)C)C[C@H]3OC(=O)C)C(=O)OC
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
NPO4406 Azadirachta indica Species Meliaceae Eukaryota Seeds PMID[21381696]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT134 Cell Line SK-BR-3 Homo sapiens IC50 > 20000 nM 20430633
NPT2 Others Unspecified IC50 > 20000 nM 18487051
NPT81 Cell Line A549 Homo sapiens IC50 > 20000 nM 18487051
NPT116 Cell Line HL-60 Homo sapiens IC50 > 20000 nM 19097799
NPT2 Others Unspecified IC50 > 20000 nM 19097799

  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 NPC470116 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 NPC470115
0.8673 High Similarity NPC475490
0.8491 Intermediate Similarity NPC253995
0.8387 Intermediate Similarity NPC219058
0.8387 Intermediate Similarity NPC256618
0.8364 Intermediate Similarity NPC166079
0.8364 Intermediate Similarity NPC306776
0.8333 Intermediate Similarity NPC298266
0.8333 Intermediate Similarity NPC97002
0.8333 Intermediate Similarity NPC259654
0.8306 Intermediate Similarity NPC475376
0.8302 Intermediate Similarity NPC116683
0.8273 Intermediate Similarity NPC100078
0.8158 Intermediate Similarity NPC473062
0.8145 Intermediate Similarity NPC42206
0.812 Intermediate Similarity NPC179429
0.8108 Intermediate Similarity NPC473526
0.8108 Intermediate Similarity NPC88469
0.8108 Intermediate Similarity NPC473701
0.8103 Intermediate Similarity NPC79193
0.8091 Intermediate Similarity NPC213528
0.8091 Intermediate Similarity NPC244969
0.8091 Intermediate Similarity NPC470172
0.8018 Intermediate Similarity NPC471253
0.8018 Intermediate Similarity NPC473406
0.7946 Intermediate Similarity NPC327093
0.7931 Intermediate Similarity NPC477489
0.7928 Intermediate Similarity NPC471254
0.789 Intermediate Similarity NPC471241
0.7874 Intermediate Similarity NPC470117
0.787 Intermediate Similarity NPC287354
0.787 Intermediate Similarity NPC17336
0.787 Intermediate Similarity NPC62407
0.785 Intermediate Similarity NPC476189
0.7838 Intermediate Similarity NPC178853
0.783 Intermediate Similarity NPC470114
0.7826 Intermediate Similarity NPC227879
0.7826 Intermediate Similarity NPC208333
0.782 Intermediate Similarity NPC194854
0.782 Intermediate Similarity NPC48813
0.7818 Intermediate Similarity NPC211087
0.7818 Intermediate Similarity NPC476294
0.781 Intermediate Similarity NPC476435
0.7807 Intermediate Similarity NPC203974
0.7787 Intermediate Similarity NPC65858
0.7778 Intermediate Similarity NPC477495
0.7778 Intermediate Similarity NPC470424
0.7761 Intermediate Similarity NPC475462
0.7761 Intermediate Similarity NPC16729
0.7757 Intermediate Similarity NPC473066
0.7757 Intermediate Similarity NPC216137
0.7744 Intermediate Similarity NPC471172
0.7724 Intermediate Similarity NPC43252
0.7724 Intermediate Similarity NPC267822
0.7724 Intermediate Similarity NPC135038
0.7706 Intermediate Similarity NPC470191
0.7706 Intermediate Similarity NPC470031
0.7699 Intermediate Similarity NPC34562
0.7692 Intermediate Similarity NPC469824
0.7685 Intermediate Similarity NPC474379
0.7672 Intermediate Similarity NPC228190
0.7672 Intermediate Similarity NPC236753
0.7664 Intermediate Similarity NPC477444
0.7664 Intermediate Similarity NPC477442
0.7664 Intermediate Similarity NPC477433
0.7661 Intermediate Similarity NPC473255
0.7661 Intermediate Similarity NPC169818
0.7642 Intermediate Similarity NPC471221
0.7642 Intermediate Similarity NPC226491
0.7642 Intermediate Similarity NPC477614
0.7636 Intermediate Similarity NPC235109
0.7636 Intermediate Similarity NPC476728
0.7632 Intermediate Similarity NPC114365
0.7632 Intermediate Similarity NPC169089
0.7632 Intermediate Similarity NPC88890
0.7632 Intermediate Similarity NPC123070
0.7632 Intermediate Similarity NPC18433
0.7632 Intermediate Similarity NPC18044
0.7632 Intermediate Similarity NPC328737
0.7632 Intermediate Similarity NPC132304
0.7632 Intermediate Similarity NPC154962
0.7632 Intermediate Similarity NPC470167
0.7632 Intermediate Similarity NPC177518
0.7627 Intermediate Similarity NPC98870
0.7627 Intermediate Similarity NPC477492
0.7615 Intermediate Similarity NPC206878
0.7594 Intermediate Similarity NPC5153
0.7594 Intermediate Similarity NPC48414
0.7593 Intermediate Similarity NPC474065
0.7586 Intermediate Similarity NPC472079
0.7586 Intermediate Similarity NPC316930
0.757 Intermediate Similarity NPC61688
0.757 Intermediate Similarity NPC200580
0.757 Intermediate Similarity NPC477443
0.757 Intermediate Similarity NPC24705
0.757 Intermediate Similarity NPC477440
0.757 Intermediate Similarity NPC56962
0.7568 Intermediate Similarity NPC266417
0.7563 Intermediate Similarity NPC94509
0.7559 Intermediate Similarity NPC470880
0.7547 Intermediate Similarity NPC5943
0.7545 Intermediate Similarity NPC82633
0.7542 Intermediate Similarity NPC472003
0.7537 Intermediate Similarity NPC471171
0.7523 Intermediate Similarity NPC182740
0.7523 Intermediate Similarity NPC472238
0.7523 Intermediate Similarity NPC122083
0.7523 Intermediate Similarity NPC472237
0.7523 Intermediate Similarity NPC211845
0.7523 Intermediate Similarity NPC256104
0.7521 Intermediate Similarity NPC321661
0.7521 Intermediate Similarity NPC320475
0.75 Intermediate Similarity NPC472144
0.75 Intermediate Similarity NPC300051
0.75 Intermediate Similarity NPC77756
0.75 Intermediate Similarity NPC292775
0.7477 Intermediate Similarity NPC156377
0.7477 Intermediate Similarity NPC163685
0.7477 Intermediate Similarity NPC193785
0.7477 Intermediate Similarity NPC56777
0.7477 Intermediate Similarity NPC477264
0.7477 Intermediate Similarity NPC201607
0.7477 Intermediate Similarity NPC475765
0.7477 Intermediate Similarity NPC476379
0.7477 Intermediate Similarity NPC475785
0.746 Intermediate Similarity NPC273962
0.7458 Intermediate Similarity NPC182185
0.7456 Intermediate Similarity NPC292803
0.7455 Intermediate Similarity NPC247877
0.7455 Intermediate Similarity NPC76136
0.7455 Intermediate Similarity NPC217567
0.7455 Intermediate Similarity NPC309127
0.7455 Intermediate Similarity NPC470423
0.7455 Intermediate Similarity NPC329713
0.7453 Intermediate Similarity NPC131365
0.7453 Intermediate Similarity NPC155531
0.7453 Intermediate Similarity NPC477283
0.7453 Intermediate Similarity NPC472272
0.7453 Intermediate Similarity NPC215968
0.7438 Intermediate Similarity NPC190185
0.7438 Intermediate Similarity NPC213084
0.7438 Intermediate Similarity NPC89929
0.7438 Intermediate Similarity NPC173686
0.7438 Intermediate Similarity NPC16081
0.7436 Intermediate Similarity NPC469826
0.7436 Intermediate Similarity NPC167044
0.7431 Intermediate Similarity NPC474699
0.7429 Intermediate Similarity NPC291310
0.7417 Intermediate Similarity NPC102619
0.7417 Intermediate Similarity NPC285086
0.7414 Intermediate Similarity NPC168890
0.7414 Intermediate Similarity NPC215408
0.7411 Intermediate Similarity NPC472145
0.7411 Intermediate Similarity NPC472273
0.7402 Intermediate Similarity NPC2757
0.7402 Intermediate Similarity NPC470882
0.7402 Intermediate Similarity NPC473253
0.7402 Intermediate Similarity NPC473265
0.7395 Intermediate Similarity NPC470281
0.7395 Intermediate Similarity NPC157476
0.7391 Intermediate Similarity NPC107385
0.7387 Intermediate Similarity NPC305808
0.7383 Intermediate Similarity NPC263802
0.7383 Intermediate Similarity NPC239938
0.7377 Intermediate Similarity NPC470778
0.7377 Intermediate Similarity NPC146432
0.7373 Intermediate Similarity NPC217041
0.7364 Intermediate Similarity NPC475307
0.7364 Intermediate Similarity NPC472232
0.7364 Intermediate Similarity NPC472231
0.7364 Intermediate Similarity NPC228700
0.7358 Intermediate Similarity NPC473350
0.7358 Intermediate Similarity NPC266651
0.7358 Intermediate Similarity NPC477445
0.7355 Intermediate Similarity NPC299849
0.7355 Intermediate Similarity NPC477465
0.7355 Intermediate Similarity NPC323821
0.7355 Intermediate Similarity NPC45218
0.7355 Intermediate Similarity NPC143268
0.7355 Intermediate Similarity NPC268238
0.735 Intermediate Similarity NPC176756
0.735 Intermediate Similarity NPC166993
0.7339 Intermediate Similarity NPC317635
0.7339 Intermediate Similarity NPC142882
0.7339 Intermediate Similarity NPC329008
0.7333 Intermediate Similarity NPC280782
0.7333 Intermediate Similarity NPC69953
0.7333 Intermediate Similarity NPC157328
0.7311 Intermediate Similarity NPC100908
0.7304 Intermediate Similarity NPC134967
0.7304 Intermediate Similarity NPC124544
0.7304 Intermediate Similarity NPC310138
0.7304 Intermediate Similarity NPC114700
0.7304 Intermediate Similarity NPC470029
0.729 Intermediate Similarity NPC475729
0.729 Intermediate Similarity NPC228593
0.729 Intermediate Similarity NPC474215
0.729 Intermediate Similarity NPC64862
0.729 Intermediate Similarity NPC477441
0.729 Intermediate Similarity NPC476727

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC470116 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
0.8679 High Similarity NPD1700 Approved
0.7632 Intermediate Similarity NPD4057 Clinical (unspecified phase)
0.7632 Intermediate Similarity NPD4056 Clinical (unspecified phase)
0.7328 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7288 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7266 Intermediate Similarity NPD7078 Approved
0.72 Intermediate Similarity NPD6319 Approved
0.7132 Intermediate Similarity NPD8293 Discontinued
0.7109 Intermediate Similarity NPD7492 Approved
0.7077 Intermediate Similarity NPD7736 Approved
0.7063 Intermediate Similarity NPD6054 Approved
0.7063 Intermediate Similarity NPD6059 Approved
0.7054 Intermediate Similarity NPD6616 Approved
0.6953 Remote Similarity NPD6370 Approved
0.6911 Remote Similarity NPD8297 Approved
0.6875 Remote Similarity NPD6016 Approved
0.6875 Remote Similarity NPD6015 Approved
0.686 Remote Similarity NPD7320 Approved
0.6825 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6822 Remote Similarity NPD5988 Approved
0.6803 Remote Similarity NPD6373 Approved
0.6803 Remote Similarity NPD6372 Approved
0.6767 Remote Similarity NPD7319 Approved
0.6744 Remote Similarity NPD6921 Approved
0.6698 Remote Similarity NPD6114 Approved
0.6698 Remote Similarity NPD6697 Approved
0.6698 Remote Similarity NPD6115 Approved
0.6698 Remote Similarity NPD6118 Approved
0.6694 Remote Similarity NPD6675 Approved
0.6694 Remote Similarity NPD6649 Approved
0.6694 Remote Similarity NPD6650 Approved
0.6694 Remote Similarity NPD6402 Approved
0.6694 Remote Similarity NPD7128 Approved
0.6694 Remote Similarity NPD5739 Approved
0.6609 Remote Similarity NPD8171 Discontinued
0.6604 Remote Similarity NPD6116 Phase 1
0.6587 Remote Similarity NPD4632 Approved
0.6585 Remote Similarity NPD6881 Approved
0.6585 Remote Similarity NPD6899 Approved
0.6571 Remote Similarity NPD3702 Approved
0.6567 Remote Similarity NPD6033 Approved
0.656 Remote Similarity NPD8130 Phase 1
0.6557 Remote Similarity NPD6008 Approved
0.6541 Remote Similarity NPD7507 Approved
0.6515 Remote Similarity NPD8328 Phase 3
0.6515 Remote Similarity NPD7604 Phase 2
0.6509 Remote Similarity NPD6117 Approved
0.6508 Remote Similarity NPD6882 Approved
0.6504 Remote Similarity NPD5697 Approved
0.6504 Remote Similarity NPD5701 Approved
0.648 Remote Similarity NPD7290 Approved
0.648 Remote Similarity NPD4634 Approved
0.648 Remote Similarity NPD7102 Approved
0.648 Remote Similarity NPD6883 Approved
0.6457 Remote Similarity NPD8133 Approved
0.6434 Remote Similarity NPD6009 Approved
0.6429 Remote Similarity NPD6847 Approved
0.6429 Remote Similarity NPD6617 Approved
0.6429 Remote Similarity NPD6869 Approved
0.64 Remote Similarity NPD6013 Approved
0.64 Remote Similarity NPD6012 Approved
0.64 Remote Similarity NPD8132 Clinical (unspecified phase)
0.64 Remote Similarity NPD6014 Approved
0.64 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6364 Remote Similarity NPD5983 Phase 2
0.6349 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6321 Remote Similarity NPD6113 Clinical (unspecified phase)
0.632 Remote Similarity NPD6011 Approved
0.6299 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6296 Remote Similarity NPD6336 Discontinued
0.6273 Remote Similarity NPD6928 Phase 2
0.6262 Remote Similarity NPD3703 Phase 2
0.6239 Remote Similarity NPD8035 Phase 2
0.6239 Remote Similarity NPD8034 Phase 2
0.6212 Remote Similarity NPD7516 Approved
0.6183 Remote Similarity NPD7115 Discovery
0.6136 Remote Similarity NPD7327 Approved
0.6136 Remote Similarity NPD7328 Approved
0.6119 Remote Similarity NPD8378 Approved
0.6119 Remote Similarity NPD8296 Approved
0.6119 Remote Similarity NPD8335 Approved
0.6119 Remote Similarity NPD8380 Approved
0.6119 Remote Similarity NPD8379 Approved
0.6119 Remote Similarity NPD8033 Approved
0.6116 Remote Similarity NPD6083 Phase 2
0.6116 Remote Similarity NPD6084 Phase 2
0.6116 Remote Similarity NPD4755 Approved
0.6111 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6107 Remote Similarity NPD6274 Approved
0.609 Remote Similarity NPD7100 Approved
0.609 Remote Similarity NPD7101 Approved
0.6045 Remote Similarity NPD8377 Approved
0.6045 Remote Similarity NPD8294 Approved
0.6016 Remote Similarity NPD4700 Approved
0.6016 Remote Similarity NPD4696 Approved
0.6016 Remote Similarity NPD5286 Approved
0.6016 Remote Similarity NPD5285 Approved
0.6015 Remote Similarity NPD6335 Approved
0.6 Remote Similarity NPD6908 Approved
0.6 Remote Similarity NPD6909 Approved
0.6 Remote Similarity NPD6291 Clinical (unspecified phase)
0.5985 Remote Similarity NPD6940 Discontinued
0.5984 Remote Similarity NPD6412 Phase 2
0.5981 Remote Similarity NPD4809 Clinical (unspecified phase)
0.5981 Remote Similarity NPD4808 Clinical (unspecified phase)
0.5981 Remote Similarity NPD5777 Approved
0.5943 Remote Similarity NPD4267 Clinical (unspecified phase)
0.594 Remote Similarity NPD6317 Approved
0.5935 Remote Similarity NPD5696 Approved
0.592 Remote Similarity NPD5211 Phase 2
0.592 Remote Similarity NPD5225 Approved
0.592 Remote Similarity NPD5226 Approved
0.592 Remote Similarity NPD4633 Approved
0.592 Remote Similarity NPD5224 Approved
0.5906 Remote Similarity NPD4767 Approved
0.5906 Remote Similarity NPD4768 Approved
0.5896 Remote Similarity NPD6313 Approved
0.5896 Remote Similarity NPD6314 Approved
0.5888 Remote Similarity NPD4244 Approved
0.5888 Remote Similarity NPD4789 Approved
0.5888 Remote Similarity NPD4245 Approved
0.5887 Remote Similarity NPD5956 Approved
0.5878 Remote Similarity NPD6053 Discontinued
0.5873 Remote Similarity NPD5175 Approved
0.5873 Remote Similarity NPD5174 Approved
0.5862 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5859 Remote Similarity NPD7899 Clinical (unspecified phase)
0.584 Remote Similarity NPD5223 Approved
0.5827 Remote Similarity NPD5141 Approved
0.5826 Remote Similarity NPD3669 Approved
0.5826 Remote Similarity NPD3670 Clinical (unspecified phase)
0.582 Remote Similarity NPD5695 Phase 3
0.582 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5814 Remote Similarity NPD4729 Approved
0.5814 Remote Similarity NPD4730 Approved
0.5806 Remote Similarity NPD7638 Approved
0.5804 Remote Similarity NPD4802 Phase 2
0.5804 Remote Similarity NPD4238 Approved
0.5794 Remote Similarity NPD3698 Phase 2
0.5794 Remote Similarity NPD3700 Clinical (unspecified phase)
0.5794 Remote Similarity NPD3699 Clinical (unspecified phase)
0.5789 Remote Similarity NPD1780 Approved
0.5789 Remote Similarity NPD1779 Approved
0.5785 Remote Similarity NPD6399 Phase 3
0.5766 Remote Similarity NPD8513 Phase 3
0.5766 Remote Similarity NPD8516 Approved
0.5766 Remote Similarity NPD8517 Approved
0.5766 Remote Similarity NPD8515 Approved
0.576 Remote Similarity NPD7640 Approved
0.576 Remote Similarity NPD7639 Approved
0.576 Remote Similarity NPD8418 Phase 2
0.5748 Remote Similarity NPD4754 Approved
0.5725 Remote Similarity NPD5249 Phase 3
0.5725 Remote Similarity NPD5250 Approved
0.5725 Remote Similarity NPD5251 Approved
0.5725 Remote Similarity NPD5247 Approved
0.5725 Remote Similarity NPD5248 Approved
0.5714 Remote Similarity NPD6334 Approved
0.5714 Remote Similarity NPD6333 Approved
0.5701 Remote Similarity NPD5360 Phase 3
0.5701 Remote Similarity NPD229 Approved
0.5701 Remote Similarity NPD5361 Clinical (unspecified phase)
0.5692 Remote Similarity NPD5128 Approved
0.5692 Remote Similarity NPD6686 Approved
0.5691 Remote Similarity NPD7991 Discontinued
0.5688 Remote Similarity NPD6081 Approved
0.5683 Remote Similarity NPD6067 Discontinued
0.5669 Remote Similarity NPD8083 Approved
0.5669 Remote Similarity NPD8085 Approved
0.5669 Remote Similarity NPD8139 Approved
0.5669 Remote Similarity NPD7632 Discontinued
0.5669 Remote Similarity NPD8138 Approved
0.5669 Remote Similarity NPD8084 Approved
0.5669 Remote Similarity NPD8082 Approved
0.5669 Remote Similarity NPD8086 Approved
0.5652 Remote Similarity NPD7503 Approved
0.5645 Remote Similarity NPD4697 Phase 3
0.563 Remote Similarity NPD6868 Approved
0.5625 Remote Similarity NPD8275 Approved
0.5625 Remote Similarity NPD8276 Approved
0.5619 Remote Similarity NPD371 Approved

Structure

External Identifiers

PubChem CID   54581351
ChEMBL   CHEMBL1774409
ZINC  

Physicochemical Properties

Molecular Weight:  736.33
ALogP:  -3.6826
MLogP:  3.88
XLogP:  0.388
# Rotatable Bonds:  22
Polar Surface Area:  195.11
# H-Bond Aceptor:  15
# H-Bond Donor:  2
# Rings:  8
# Heavy Atoms:  52

Download Data

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