Natural Product: NPC311054

Natural Product ID:  NPC311054
Common Name:   n.a.
IUPAC Name:  
Synonyms:   Alpha-Sapinine
Molecular Formula:   C30H37NO7
Standard InCHIKey:  KBSBUGUKMIUBEE-RBUHZZTDSA-N
Standard InCHI:  InChI=1S/C30H37NO7/c1-15-11-21-20(24(15)34)12-18(14-32)13-22-25-28(4,5)30(25,38-17(3)33)26(16(2)29(21,22)36)37-27(35)19-9-7-8-10-23(19)31-6/h7-11,13,16,20-22,25-26,31-32,36H,12,14H2,1-6H3/t16-,20-,21-,22+,25-,26-,29+,30-/m1/s1
Canonical SMILES:  OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@H](C1)C(=O)C(=C2)C)O)C)OC(=O)c1ccccc1NC)(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
NPO25366 Sapium indicum Species Euphorbiaceae Eukaryota Fruits PMID[12713411]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC > 200 ug/ml 25221657

  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 NPC311054 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 NPC112752
0.9831 High Similarity NPC136573
0.9831 High Similarity NPC107828
0.9831 High Similarity NPC90358
0.9831 High Similarity NPC176371
0.9829 High Similarity NPC198205
0.9829 High Similarity NPC21483
0.9718 High Similarity NPC198390
0.873 High Similarity NPC475223
0.8684 High Similarity NPC246983
0.8684 High Similarity NPC475448
0.8125 Intermediate Similarity NPC476218
0.8125 Intermediate Similarity NPC108804
0.8073 Intermediate Similarity NPC476256
0.8073 Intermediate Similarity NPC476212
0.8073 Intermediate Similarity NPC476205
0.8073 Intermediate Similarity NPC476206
0.8073 Intermediate Similarity NPC476257
0.8073 Intermediate Similarity NPC476129
0.8073 Intermediate Similarity NPC476207
0.8073 Intermediate Similarity NPC259791
0.7684 Intermediate Similarity NPC132652
0.7644 Intermediate Similarity NPC473837
0.7611 Intermediate Similarity NPC469648
0.7611 Intermediate Similarity NPC469647
0.7611 Intermediate Similarity NPC22571
0.7611 Intermediate Similarity NPC138641
0.7611 Intermediate Similarity NPC283875
0.7514 Intermediate Similarity NPC233581
0.7514 Intermediate Similarity NPC145649
0.75 Intermediate Similarity NPC140021
0.7488 Intermediate Similarity NPC223590
0.7486 Intermediate Similarity NPC11410
0.7459 Intermediate Similarity NPC472398
0.7303 Intermediate Similarity NPC183540
0.7302 Intermediate Similarity NPC470971
0.729 Intermediate Similarity NPC140311
0.7273 Intermediate Similarity NPC473486
0.7273 Intermediate Similarity NPC475316
0.7269 Intermediate Similarity NPC473667
0.7235 Intermediate Similarity NPC473850
0.7235 Intermediate Similarity NPC475137
0.7235 Intermediate Similarity NPC475498
0.723 Intermediate Similarity NPC475408
0.723 Intermediate Similarity NPC471014
0.723 Intermediate Similarity NPC471016
0.7227 Intermediate Similarity NPC35390
0.7227 Intermediate Similarity NPC470631
0.7227 Intermediate Similarity NPC473781
0.7222 Intermediate Similarity NPC106593
0.72 Intermediate Similarity NPC173295
0.72 Intermediate Similarity NPC317882
0.72 Intermediate Similarity NPC473300
0.72 Intermediate Similarity NPC471754
0.72 Intermediate Similarity NPC475336
0.72 Intermediate Similarity NPC453583
0.7192 Intermediate Similarity NPC36607
0.7189 Intermediate Similarity NPC76565
0.7189 Intermediate Similarity NPC57797
0.7189 Intermediate Similarity NPC250807
0.7189 Intermediate Similarity NPC114808
0.7186 Intermediate Similarity NPC477998
0.7183 Intermediate Similarity NPC470306
0.7169 Intermediate Similarity NPC475601
0.7167 Intermediate Similarity NPC477894
0.7167 Intermediate Similarity NPC95449
0.7164 Intermediate Similarity NPC67246
0.7164 Intermediate Similarity NPC33372
0.7163 Intermediate Similarity NPC301368
0.7163 Intermediate Similarity NPC84815
0.7163 Intermediate Similarity NPC216428
0.7151 Intermediate Similarity NPC251139
0.715 Intermediate Similarity NPC471623
0.7149 Intermediate Similarity NPC96801
0.7149 Intermediate Similarity NPC150698
0.7143 Intermediate Similarity NPC253476
0.7136 Intermediate Similarity NPC471190
0.7136 Intermediate Similarity NPC475362
0.7136 Intermediate Similarity NPC475644
0.7136 Intermediate Similarity NPC470486
0.7136 Intermediate Similarity NPC471977
0.713 Intermediate Similarity NPC475426
0.713 Intermediate Similarity NPC35208
0.7127 Intermediate Similarity NPC34943
0.7117 Intermediate Similarity NPC469748
0.7116 Intermediate Similarity NPC62367
0.7116 Intermediate Similarity NPC294579
0.7116 Intermediate Similarity NPC144779
0.7114 Intermediate Similarity NPC275170
0.7114 Intermediate Similarity NPC306001
0.7114 Intermediate Similarity NPC473400
0.7114 Intermediate Similarity NPC324251
0.7114 Intermediate Similarity NPC206211
0.7114 Intermediate Similarity NPC471629
0.711 Intermediate Similarity NPC471980
0.7109 Intermediate Similarity NPC25961
0.7105 Intermediate Similarity NPC253738
0.7103 Intermediate Similarity NPC477907
0.7103 Intermediate Similarity NPC42678
0.7103 Intermediate Similarity NPC477909
0.71 Intermediate Similarity NPC316405
0.7095 Intermediate Similarity NPC100913
0.7095 Intermediate Similarity NPC275592
0.7095 Intermediate Similarity NPC90614
0.7091 Intermediate Similarity NPC475631
0.7091 Intermediate Similarity NPC328186
0.7091 Intermediate Similarity NPC476110
0.7091 Intermediate Similarity NPC211920
0.7091 Intermediate Similarity NPC14116
0.7091 Intermediate Similarity NPC475600
0.7091 Intermediate Similarity NPC146824
0.7091 Intermediate Similarity NPC122968
0.7091 Intermediate Similarity NPC87152
0.7091 Intermediate Similarity NPC285411
0.7091 Intermediate Similarity NPC477787
0.7091 Intermediate Similarity NPC228377
0.7091 Intermediate Similarity NPC124029
0.7088 Intermediate Similarity NPC92867
0.7088 Intermediate Similarity NPC311825
0.7088 Intermediate Similarity NPC125882
0.7078 Intermediate Similarity NPC477902
0.7078 Intermediate Similarity NPC328154
0.7071 Intermediate Similarity NPC97584
0.707 Intermediate Similarity NPC6981
0.7064 Intermediate Similarity NPC127720
0.7064 Intermediate Similarity NPC127026
0.7062 Intermediate Similarity NPC48042
0.7062 Intermediate Similarity NPC472550
0.7062 Intermediate Similarity NPC304179
0.7059 Intermediate Similarity NPC134384
0.7059 Intermediate Similarity NPC215892
0.7059 Intermediate Similarity NPC242662
0.7059 Intermediate Similarity NPC311196
0.7059 Intermediate Similarity NPC191193
0.7059 Intermediate Similarity NPC321072
0.7056 Intermediate Similarity NPC41481
0.7056 Intermediate Similarity NPC472576
0.7056 Intermediate Similarity NPC27377
0.7056 Intermediate Similarity NPC4421
0.7056 Intermediate Similarity NPC97947
0.7056 Intermediate Similarity NPC291599
0.7056 Intermediate Similarity NPC118080
0.7056 Intermediate Similarity NPC87448
0.7049 Intermediate Similarity NPC240115
0.7049 Intermediate Similarity NPC20255
0.7045 Intermediate Similarity NPC473506
0.7042 Intermediate Similarity NPC472553
0.704 Intermediate Similarity NPC30456
0.7039 Intermediate Similarity NPC9905
0.7035 Intermediate Similarity NPC49184
0.7024 Intermediate Similarity NPC208553
0.7024 Intermediate Similarity NPC181964
0.7024 Intermediate Similarity NPC471606
0.7023 Intermediate Similarity NPC477910
0.7018 Intermediate Similarity NPC477912
0.7017 Intermediate Similarity NPC192658
0.7015 Intermediate Similarity NPC327699
0.7014 Intermediate Similarity NPC63041
0.7009 Intermediate Similarity NPC237702
0.7004 Intermediate Similarity NPC253482
0.7 Intermediate Similarity NPC472547
0.7 Intermediate Similarity NPC87934
0.7 Intermediate Similarity NPC171207
0.7 Intermediate Similarity NPC97667
0.7 Intermediate Similarity NPC162613
0.6996 Remote Similarity NPC316841
0.6996 Remote Similarity NPC292416
0.6996 Remote Similarity NPC473689
0.6996 Remote Similarity NPC475596
0.6996 Remote Similarity NPC475303
0.6995 Remote Similarity NPC30171
0.699 Remote Similarity NPC473558
0.6989 Remote Similarity NPC471103
0.6989 Remote Similarity NPC197037
0.6986 Remote Similarity NPC477788
0.6983 Remote Similarity NPC39549
0.6978 Remote Similarity NPC170751
0.6978 Remote Similarity NPC163087
0.6977 Remote Similarity NPC264674
0.6977 Remote Similarity NPC228331
0.6968 Remote Similarity NPC473632
0.6968 Remote Similarity NPC132599
0.6968 Remote Similarity NPC469730
0.6966 Remote Similarity NPC477893
0.6964 Remote Similarity NPC319880
0.6964 Remote Similarity NPC244839
0.6964 Remote Similarity NPC320324
0.6961 Remote Similarity NPC16912
0.6959 Remote Similarity NPC212768
0.6959 Remote Similarity NPC6576
0.6959 Remote Similarity NPC473115
0.6959 Remote Similarity NPC75600
0.6959 Remote Similarity NPC158020
0.6959 Remote Similarity NPC473089
0.6957 Remote Similarity NPC473602
0.6957 Remote Similarity NPC94602
0.6957 Remote Similarity NPC312393
0.6957 Remote Similarity NPC478263
0.6946 Remote Similarity NPC25401
0.694 Remote Similarity NPC38696

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC311054 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
0.7253 Intermediate Similarity NPD2737 Clinical (unspecified phase)
0.7243 Intermediate Similarity NPD2836 Approved
0.7236 Intermediate Similarity NPD8360 Approved
0.7236 Intermediate Similarity NPD8361 Approved
0.7222 Intermediate Similarity NPD8424 Clinical (unspecified phase)
0.715 Intermediate Similarity NPD8435 Approved
0.7059 Intermediate Similarity NPD2672 Discontinued
0.7024 Intermediate Similarity NPD8485 Approved
0.7024 Intermediate Similarity NPD7238 Clinical (unspecified phase)
0.7017 Intermediate Similarity NPD1625 Approved
0.7011 Intermediate Similarity NPD4888 Discontinued
0.695 Remote Similarity NPD8407 Phase 2
0.6923 Remote Similarity NPD8486 Clinical (unspecified phase)
0.6919 Remote Similarity NPD7528 Approved
0.6908 Remote Similarity NPD4668 Phase 2
0.6897 Remote Similarity NPD5928 Phase 1
0.6884 Remote Similarity NPD8368 Discontinued
0.6862 Remote Similarity NPD5086 Approved
0.685 Remote Similarity NPD7962 Phase 2
0.6825 Remote Similarity NPD7597 Clinical (unspecified phase)
0.6818 Remote Similarity NPD8470 Clinical (unspecified phase)
0.6802 Remote Similarity NPD5466 Approved
0.6796 Remote Similarity NPD1626 Approved
0.6766 Remote Similarity NPD8658 Clinical (unspecified phase)
0.6753 Remote Similarity NPD5430 Discontinued
0.6714 Remote Similarity NPD6874 Approved
0.6685 Remote Similarity NPD1189 Approved
0.6667 Remote Similarity NPD5997 Discontinued
0.6667 Remote Similarity NPD5197 Approved
0.6667 Remote Similarity NPD7295 Approved
0.6667 Remote Similarity NPD5194 Approved
0.6667 Remote Similarity NPD5196 Approved
0.6667 Remote Similarity NPD7606 Phase 3
0.6651 Remote Similarity NPD7880 Clinical (unspecified phase)
0.6633 Remote Similarity NPD5919 Clinical (unspecified phase)
0.6599 Remote Similarity NPD2821 Approved
0.6595 Remote Similarity NPD6414 Clinical (unspecified phase)
0.6593 Remote Similarity NPD3528 Clinical (unspecified phase)
0.6592 Remote Similarity NPD5433 Clinical (unspecified phase)
0.6587 Remote Similarity NPD5937 Approved
0.6575 Remote Similarity NPD8462 Phase 1
0.6575 Remote Similarity NPD6657 Clinical (unspecified phase)
0.6567 Remote Similarity NPD5498 Phase 2
0.6562 Remote Similarity NPD8155 Clinical (unspecified phase)
0.6557 Remote Similarity NPD2670 Approved
0.6544 Remote Similarity NPD7302 Phase 3
0.6544 Remote Similarity NPD7300 Phase 3
0.6532 Remote Similarity NPD8404 Phase 2
0.6512 Remote Similarity NPD7497 Discontinued
0.6508 Remote Similarity NPD1802 Approved
0.6508 Remote Similarity NPD7478 Approved
0.6508 Remote Similarity NPD1801 Approved
0.6507 Remote Similarity NPD8146 Phase 2
0.6507 Remote Similarity NPD7570 Approved
0.6507 Remote Similarity NPD7569 Approved
0.6494 Remote Similarity NPD7922 Phase 1
0.6492 Remote Similarity NPD1230 Approved
0.6489 Remote Similarity NPD7274 Clinical (unspecified phase)
0.6479 Remote Similarity NPD5608 Approved
0.6479 Remote Similarity NPD5609 Approved
0.6471 Remote Similarity NPD3794 Approved
0.6471 Remote Similarity NPD3795 Approved
0.6455 Remote Similarity NPD7236 Approved
0.6445 Remote Similarity NPD7256 Discontinued
0.6438 Remote Similarity NPD4506 Discontinued
0.6436 Remote Similarity NPD7487 Discontinued
0.6432 Remote Similarity NPD3170 Approved
0.6429 Remote Similarity NPD8468 Phase 2
0.6425 Remote Similarity NPD6591 Clinical (unspecified phase)
0.6419 Remote Similarity NPD7476 Discontinued
0.6418 Remote Similarity NPD3451 Clinical (unspecified phase)
0.6415 Remote Similarity NPD5411 Discontinued
0.6408 Remote Similarity NPD7546 Discontinued
0.64 Remote Similarity NPD2899 Discontinued
0.6394 Remote Similarity NPD6793 Clinical (unspecified phase)
0.6393 Remote Similarity NPD4082 Approved
0.6385 Remote Similarity NPD5195 Discontinued
0.6383 Remote Similarity NPD7082 Approved
0.638 Remote Similarity NPD1945 Phase 1
0.638 Remote Similarity NPD4493 Discontinued
0.6377 Remote Similarity NPD6021 Clinical (unspecified phase)
0.6373 Remote Similarity NPD7239 Suspended
0.6368 Remote Similarity NPD4607 Approved
0.6368 Remote Similarity NPD5242 Approved
0.6364 Remote Similarity NPD7693 Approved
0.6354 Remote Similarity NPD4513 Discontinued
0.6352 Remote Similarity NPD6723 Discontinued
0.6349 Remote Similarity NPD7259 Approved
0.6349 Remote Similarity NPD2387 Approved
0.6347 Remote Similarity NPD6973 Clinical (unspecified phase)
0.6345 Remote Similarity NPD7244 Discontinued
0.6313 Remote Similarity NPD1574 Approved
0.6313 Remote Similarity NPD956 Clinical (unspecified phase)
0.6311 Remote Similarity NPD7038 Approved
0.6311 Remote Similarity NPD7039 Approved
0.6308 Remote Similarity NPD3684 Discontinued
0.6303 Remote Similarity NPD5042 Phase 1
0.6301 Remote Similarity NPD7999 Approved
0.6296 Remote Similarity NPD6519 Phase 2
0.6296 Remote Similarity NPD2820 Phase 3
0.6295 Remote Similarity NPD4562 Clinical (unspecified phase)
0.6293 Remote Similarity NPD4981 Phase 2
0.6291 Remote Similarity NPD6534 Approved
0.6291 Remote Similarity NPD6535 Approved
0.6287 Remote Similarity NPD1913 Phase 1
0.6279 Remote Similarity NPD7699 Phase 2
0.6279 Remote Similarity NPD7700 Phase 2
0.6278 Remote Similarity NPD7301 Phase 3
0.6277 Remote Similarity NPD7702 Clinical (unspecified phase)
0.6275 Remote Similarity NPD7799 Discontinued
0.6273 Remote Similarity NPD4596 Phase 1
0.6263 Remote Similarity NPD7600 Phase 2
0.6261 Remote Similarity NPD3893 Discontinued
0.6256 Remote Similarity NPD7891 Discontinued
0.6256 Remote Similarity NPD4575 Clinical (unspecified phase)
0.625 Remote Similarity NPD6758 Approved
0.6244 Remote Similarity NPD5610 Approved
0.6243 Remote Similarity NPD2365 Approved
0.6239 Remote Similarity NPD3949 Clinical (unspecified phase)
0.6238 Remote Similarity NPD3863 Clinical (unspecified phase)
0.6238 Remote Similarity NPD5186 Approved
0.6238 Remote Similarity NPD8434 Phase 2
0.6238 Remote Similarity NPD8150 Discontinued
0.6238 Remote Similarity NPD5183 Approved
0.6238 Remote Similarity NPD6891 Phase 2
0.6238 Remote Similarity NPD6483 Approved
0.6238 Remote Similarity NPD6484 Approved
0.6231 Remote Similarity NPD1210 Approved
0.6222 Remote Similarity NPD7930 Approved
0.622 Remote Similarity NPD8167 Discontinued
0.6219 Remote Similarity NPD8002 Clinical (unspecified phase)
0.6219 Remote Similarity NPD8003 Clinical (unspecified phase)
0.6218 Remote Similarity NPD4161 Discontinued
0.6213 Remote Similarity NPD6625 Approved
0.6212 Remote Similarity NPD7599 Phase 2
0.6212 Remote Similarity NPD7114 Clinical (unspecified phase)
0.6211 Remote Similarity NPD7292 Approved
0.6211 Remote Similarity NPD7878 Phase 2
0.621 Remote Similarity NPD6176 Phase 1
0.621 Remote Similarity NPD7435 Discontinued
0.6205 Remote Similarity NPD4492 Approved
0.6205 Remote Similarity NPD3399 Approved
0.6205 Remote Similarity NPD3888 Discontinued
0.6205 Remote Similarity NPD4494 Approved
0.6202 Remote Similarity NPD3253 Clinical (unspecified phase)
0.6199 Remote Similarity NPD5143 Clinical (unspecified phase)
0.6199 Remote Similarity NPD6296 Discontinued
0.6199 Remote Similarity NPD7583 Approved
0.6198 Remote Similarity NPD4041 Approved
0.6197 Remote Similarity NPD8067 Phase 3
0.6193 Remote Similarity NPD6570 Approved
0.6193 Remote Similarity NPD7105 Phase 1
0.6193 Remote Similarity NPD6571 Approved
0.619 Remote Similarity NPD3154 Approved
0.619 Remote Similarity NPD8055 Clinical (unspecified phase)
0.619 Remote Similarity NPD3153 Approved
0.6188 Remote Similarity NPD9567 Approved
0.6188 Remote Similarity NPD552 Approved
0.6188 Remote Similarity NPD553 Approved
0.6186 Remote Similarity NPD9509 Clinical (unspecified phase)
0.6184 Remote Similarity NPD6496 Clinical (unspecified phase)
0.6184 Remote Similarity NPD5496 Approved
0.6182 Remote Similarity NPD8320 Phase 1
0.6182 Remote Similarity NPD8319 Approved
0.6182 Remote Similarity NPD1294 Discontinued
0.6179 Remote Similarity NPD7235 Clinical (unspecified phase)
0.6178 Remote Similarity NPD4455 Discontinued
0.6176 Remote Similarity NPD7997 Clinical (unspecified phase)
0.6175 Remote Similarity NPD7565 Approved
0.6172 Remote Similarity NPD4412 Phase 2
0.6171 Remote Similarity NPD2509 Approved
0.6171 Remote Similarity NPD2510 Approved
0.6171 Remote Similarity NPD3472 Approved
0.6171 Remote Similarity NPD4022 Approved
0.6171 Remote Similarity NPD7585 Approved
0.617 Remote Similarity NPD1109 Approved
0.617 Remote Similarity NPD1110 Approved
0.6169 Remote Similarity NPD7035 Approved
0.6169 Remote Similarity NPD7036 Phase 3
0.6166 Remote Similarity NPD3352 Approved
0.6161 Remote Similarity NPD4948 Discontinued
0.6158 Remote Similarity NPD2369 Discontinued
0.6158 Remote Similarity NPD7795 Phase 2
0.6158 Remote Similarity NPD2923 Approved
0.6157 Remote Similarity NPD7858 Clinical (unspecified phase)
0.6157 Remote Similarity NPD3280 Approved
0.6154 Remote Similarity NPD3470 Approved
0.6154 Remote Similarity NPD3471 Approved
0.615 Remote Similarity NPD6659 Phase 2
0.6147 Remote Similarity NPD6776 Approved
0.6147 Remote Similarity NPD6779 Approved
0.6147 Remote Similarity NPD6781 Approved
0.6147 Remote Similarity NPD6782 Approved
0.6147 Remote Similarity NPD6780 Approved
0.6147 Remote Similarity NPD6777 Approved
0.6147 Remote Similarity NPD6778 Approved
0.6146 Remote Similarity NPD6185 Discontinued
0.6145 Remote Similarity NPD7708 Approved
0.6143 Remote Similarity NPD6163 Clinical (unspecified phase)
0.6136 Remote Similarity NPD7064 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   182418
ChEMBL   CHEMBL503800
ZINC  

Physicochemical Properties

Molecular Weight:  523.26
ALogP:  -0.0724
MLogP:  3.88
XLogP:  2.63
# Rotatable Bonds:  15
Polar Surface Area:  122.16
# H-Bond Aceptor:  8
# H-Bond Donor:  3
# Rings:  5
# Heavy Atoms:  38

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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