Natural Product: NPC218093

Natural Product ID:  NPC218093
Common Name:   Elaeodendroside B
IUPAC Name:  
Synonyms:  
Molecular Formula:   C29H40O8
Standard InCHIKey:  GKRZHFATSIESKX-VXCHEOLLSA-N
Standard InCHI:  InChI=1S/C29H40O8/c1-26-14-22-21(36-25-29(32,37-22)23(33-3)8-11-34-25)13-17(26)4-5-20-19(26)6-9-27(2)18(7-10-28(20,27)31)16-12-24(30)35-15-16/h12-13,18-23,25,31-32H,4-11,14-15H2,1-3H3/t18-,19+,20-,21-,22-,23+,25+,26+,27-,28+,29+/m1/s1
Canonical SMILES:  CO[C@H]1CCO[C@@H]2[C@@]1(O)O[C@@H]1C[C@@]3(C)C(=C[C@H]1O2)CC[C@@H]1[C@@H]3CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)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
NPO32451 elaeodendron sp. Species Celastraceae Eukaryota Madagascar rain forest PMID[17547460]
NPO30836 Elaeodendron tangenala Species Celastraceae Eukaryota xylem PMID[17547460]
NPO30957 Elaeodendron glaucum Species Celastraceae Eukaryota Seeds DOI[10.1016/S0031-9422(00)81130-9]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT179 Cell Line A2780 Homo sapiens IC50 = 19 nM 17547460
NPT400 Cell Line MDA-MB-435 Homo sapiens IC50 = 150 nM 17547460
NPT139 Cell Line HT-29 Homo sapiens IC50 = 80 nM 17547460
NPT2 Others Unspecified IC50 = 80 nM 17547460
NPT466 Cell Line U-937 Homo sapiens IC50 = 50 nM 17547460

  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 NPC218093 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
0.9908 High Similarity NPC291820
0.9908 High Similarity NPC81222
0.9818 High Similarity NPC107607
0.9725 High Similarity NPC203862
0.9554 High Similarity NPC231518
0.9554 High Similarity NPC475219
0.955 High Similarity NPC30483
0.955 High Similarity NPC470897
0.955 High Similarity NPC292467
0.955 High Similarity NPC329905
0.955 High Similarity NPC469756
0.955 High Similarity NPC55532
0.955 High Similarity NPC236973
0.955 High Similarity NPC32177
0.9469 High Similarity NPC193893
0.9464 High Similarity NPC72260
0.9464 High Similarity NPC475136
0.9464 High Similarity NPC475556
0.9464 High Similarity NPC474466
0.9464 High Similarity NPC475629
0.9455 High Similarity NPC99620
0.9455 High Similarity NPC5311
0.9455 High Similarity NPC193382
0.9455 High Similarity NPC310341
0.9455 High Similarity NPC199428
0.9381 High Similarity NPC474908
0.9381 High Similarity NPC475419
0.9381 High Similarity NPC40749
0.9381 High Similarity NPC314535
0.9381 High Similarity NPC173555
0.9381 High Similarity NPC120390
0.9381 High Similarity NPC475590
0.9375 High Similarity NPC29639
0.9375 High Similarity NPC44899
0.9375 High Similarity NPC5883
0.9375 High Similarity NPC304260
0.9369 High Similarity NPC77319
0.9369 High Similarity NPC87250
0.9369 High Similarity NPC34390
0.9369 High Similarity NPC99728
0.9369 High Similarity NPC471354
0.9369 High Similarity NPC158344
0.9369 High Similarity NPC244402
0.9369 High Similarity NPC50305
0.9369 High Similarity NPC152615
0.9369 High Similarity NPC93883
0.9369 High Similarity NPC309034
0.9369 High Similarity NPC142066
0.9369 High Similarity NPC84987
0.9369 High Similarity NPC157376
0.9369 High Similarity NPC471351
0.9369 High Similarity NPC471355
0.9369 High Similarity NPC473852
0.9369 High Similarity NPC243196
0.9369 High Similarity NPC474418
0.9369 High Similarity NPC471353
0.9369 High Similarity NPC27507
0.9369 High Similarity NPC196429
0.9364 High Similarity NPC69576
0.9364 High Similarity NPC31354
0.9364 High Similarity NPC471633
0.9364 High Similarity NPC84949
0.9298 High Similarity NPC474423
0.9298 High Similarity NPC74259
0.9298 High Similarity NPC264336
0.9286 High Similarity NPC83287
0.9217 High Similarity NPC117445
0.9217 High Similarity NPC308262
0.9217 High Similarity NPC208193
0.9196 High Similarity NPC290693
0.913 High Similarity NPC115349
0.8983 High Similarity NPC329784
0.8983 High Similarity NPC240070
0.8947 High Similarity NPC475403
0.8947 High Similarity NPC160888
0.8938 High Similarity NPC207637
0.8919 High Similarity NPC114188
0.8908 High Similarity NPC311534
0.8889 High Similarity NPC27363
0.887 High Similarity NPC195560
0.887 High Similarity NPC476085
0.887 High Similarity NPC153085
0.887 High Similarity NPC229962
0.887 High Similarity NPC268326
0.887 High Similarity NPC473633
0.8833 High Similarity NPC125077
0.8833 High Similarity NPC140092
0.8833 High Similarity NPC91
0.8833 High Similarity NPC276838
0.8833 High Similarity NPC188234
0.8833 High Similarity NPC329986
0.8833 High Similarity NPC232785
0.8818 High Similarity NPC295980
0.8803 High Similarity NPC43842
0.8793 High Similarity NPC233391
0.8793 High Similarity NPC207243
0.8793 High Similarity NPC198325
0.8793 High Similarity NPC135369
0.8793 High Similarity NPC50689
0.8772 High Similarity NPC146652
0.877 High Similarity NPC225385
0.877 High Similarity NPC298783
0.877 High Similarity NPC157817
0.877 High Similarity NPC104585
0.877 High Similarity NPC142756
0.8761 High Similarity NPC144068
0.876 High Similarity NPC253456
0.876 High Similarity NPC159338
0.876 High Similarity NPC16569
0.875 High Similarity NPC13190
0.8739 High Similarity NPC469750
0.8739 High Similarity NPC157530
0.8739 High Similarity NPC179261
0.8739 High Similarity NPC475030
0.8739 High Similarity NPC250089
0.8739 High Similarity NPC14630
0.8739 High Similarity NPC250556
0.8729 High Similarity NPC257207
0.8729 High Similarity NPC202261
0.8729 High Similarity NPC106589
0.8729 High Similarity NPC295133
0.8689 High Similarity NPC42670
0.8689 High Similarity NPC19124
0.8689 High Similarity NPC93416
0.8673 High Similarity NPC112274
0.8667 High Similarity NPC471357
0.8667 High Similarity NPC179412
0.8667 High Similarity NPC469757
0.8667 High Similarity NPC117702
0.8667 High Similarity NPC471356
0.8667 High Similarity NPC146456
0.8649 High Similarity NPC38217
0.8649 High Similarity NPC472988
0.8644 High Similarity NPC471082
0.8636 High Similarity NPC242748
0.8632 High Similarity NPC470312
0.8621 High Similarity NPC475357
0.8618 High Similarity NPC146857
0.8618 High Similarity NPC32793
0.8618 High Similarity NPC476221
0.8618 High Similarity NPC247190
0.8618 High Similarity NPC116075
0.8618 High Similarity NPC477709
0.8618 High Similarity NPC469749
0.8609 High Similarity NPC477031
0.8609 High Similarity NPC148965
0.8609 High Similarity NPC212660
0.8609 High Similarity NPC63609
0.8607 High Similarity NPC173347
0.8596 High Similarity NPC51154
0.8584 High Similarity NPC470748
0.8584 High Similarity NPC472987
0.8584 High Similarity NPC473021
0.8584 High Similarity NPC197231
0.8571 High Similarity NPC154085
0.8571 High Similarity NPC125361
0.8571 High Similarity NPC51925
0.8571 High Similarity NPC206618
0.8571 High Similarity NPC43976
0.8571 High Similarity NPC296761
0.8559 High Similarity NPC33053
0.8559 High Similarity NPC234160
0.8548 High Similarity NPC329636
0.8547 High Similarity NPC470914
0.8547 High Similarity NPC477071
0.8545 High Similarity NPC187400
0.8545 High Similarity NPC221562
0.8545 High Similarity NPC93352
0.8545 High Similarity NPC470885
0.8534 High Similarity NPC476690
0.8534 High Similarity NPC100048
0.8534 High Similarity NPC20979
0.8534 High Similarity NPC477807
0.8525 High Similarity NPC471352
0.8525 High Similarity NPC219085
0.8525 High Similarity NPC469755
0.8525 High Similarity NPC17896
0.8525 High Similarity NPC469754
0.8525 High Similarity NPC6108
0.8525 High Similarity NPC471358
0.8525 High Similarity NPC471361
0.8525 High Similarity NPC471360
0.8525 High Similarity NPC469753
0.8525 High Similarity NPC197707
0.8525 High Similarity NPC469752
0.8525 High Similarity NPC471407
0.8525 High Similarity NPC471359
0.8525 High Similarity NPC469751
0.8525 High Similarity NPC284406
0.8525 High Similarity NPC10823
0.8525 High Similarity NPC9499
0.8525 High Similarity NPC251866
0.8525 High Similarity NPC70542
0.8525 High Similarity NPC86159
0.8525 High Similarity NPC180079
0.8525 High Similarity NPC89514
0.8522 High Similarity NPC477808
0.8522 High Similarity NPC11548
0.8509 High Similarity NPC19888
0.8509 High Similarity NPC42171

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC218093 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
0.9554 High Similarity NPD8033 Approved
0.9464 High Similarity NPD8294 Approved
0.9464 High Similarity NPD8377 Approved
0.9381 High Similarity NPD8296 Approved
0.9381 High Similarity NPD8378 Approved
0.9381 High Similarity NPD8380 Approved
0.9381 High Similarity NPD8335 Approved
0.9381 High Similarity NPD8379 Approved
0.9286 High Similarity NPD7327 Approved
0.9286 High Similarity NPD7328 Approved
0.9204 High Similarity NPD7516 Approved
0.8879 High Similarity NPD7503 Approved
0.8739 High Similarity NPD7507 Approved
0.8525 High Similarity NPD7319 Approved
0.8 Intermediate Similarity NPD6686 Approved
0.7966 Intermediate Similarity NPD8133 Approved
0.7913 Intermediate Similarity NPD6412 Phase 2
0.7664 Intermediate Similarity NPD7625 Phase 1
0.7611 Intermediate Similarity NPD7638 Approved
0.7578 Intermediate Similarity NPD7736 Approved
0.7544 Intermediate Similarity NPD7639 Approved
0.7544 Intermediate Similarity NPD7640 Approved
0.75 Intermediate Similarity NPD8293 Discontinued
0.746 Intermediate Similarity NPD6370 Approved
0.7402 Intermediate Similarity NPD8328 Phase 3
0.7344 Intermediate Similarity NPD7492 Approved
0.7339 Intermediate Similarity NPD7115 Discovery
0.7333 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7302 Intermediate Similarity NPD6054 Approved
0.7302 Intermediate Similarity NPD6059 Approved
0.7295 Intermediate Similarity NPD6882 Approved
0.7287 Intermediate Similarity NPD6616 Approved
0.7244 Intermediate Similarity NPD8517 Approved
0.7244 Intermediate Similarity NPD8515 Approved
0.7244 Intermediate Similarity NPD8516 Approved
0.7244 Intermediate Similarity NPD8513 Phase 3
0.7231 Intermediate Similarity NPD7078 Approved
0.72 Intermediate Similarity NPD6009 Approved
0.72 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.719 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7168 Intermediate Similarity NPD8171 Discontinued
0.7165 Intermediate Similarity NPD6319 Approved
0.7154 Intermediate Similarity NPD8297 Approved
0.7131 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7109 Intermediate Similarity NPD6016 Approved
0.7109 Intermediate Similarity NPD6015 Approved
0.7107 Intermediate Similarity NPD7320 Approved
0.7097 Intermediate Similarity NPD4632 Approved
0.7083 Intermediate Similarity NPD5739 Approved
0.7083 Intermediate Similarity NPD6675 Approved
0.7083 Intermediate Similarity NPD6402 Approved
0.7083 Intermediate Similarity NPD6008 Approved
0.7083 Intermediate Similarity NPD7128 Approved
0.7054 Intermediate Similarity NPD6051 Approved
0.7054 Intermediate Similarity NPD5988 Approved
0.7049 Intermediate Similarity NPD6372 Approved
0.7049 Intermediate Similarity NPD6373 Approved
0.7016 Intermediate Similarity NPD6053 Discontinued
0.7009 Intermediate Similarity NPD4225 Approved
0.7 Intermediate Similarity NPD6067 Discontinued
0.6975 Remote Similarity NPD7632 Discontinued
0.6967 Remote Similarity NPD6881 Approved
0.6967 Remote Similarity NPD6899 Approved
0.6963 Remote Similarity NPD8449 Approved
0.6935 Remote Similarity NPD6650 Approved
0.6935 Remote Similarity NPD6649 Approved
0.6912 Remote Similarity NPD8450 Suspended
0.6891 Remote Similarity NPD5344 Discontinued
0.6885 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6885 Remote Similarity NPD5697 Approved
0.6885 Remote Similarity NPD5701 Approved
0.686 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6855 Remote Similarity NPD6883 Approved
0.6855 Remote Similarity NPD7290 Approved
0.6855 Remote Similarity NPD7102 Approved
0.68 Remote Similarity NPD8413 Clinical (unspecified phase)
0.68 Remote Similarity NPD6847 Approved
0.68 Remote Similarity NPD6869 Approved
0.68 Remote Similarity NPD8130 Phase 1
0.68 Remote Similarity NPD6617 Approved
0.6791 Remote Similarity NPD6033 Approved
0.678 Remote Similarity NPD6083 Phase 2
0.678 Remote Similarity NPD6084 Phase 2
0.6774 Remote Similarity NPD6013 Approved
0.6774 Remote Similarity NPD6014 Approved
0.6774 Remote Similarity NPD6012 Approved
0.6757 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6742 Remote Similarity NPD7604 Phase 2
0.6724 Remote Similarity NPD6399 Phase 3
0.6723 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6718 Remote Similarity NPD5983 Phase 2
0.6694 Remote Similarity NPD6011 Approved
0.6667 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6648 Approved
0.6667 Remote Similarity NPD7748 Approved
0.6642 Remote Similarity NPD6336 Discontinued
0.6639 Remote Similarity NPD7902 Approved
0.6639 Remote Similarity NPD4755 Approved
0.6613 Remote Similarity NPD7899 Clinical (unspecified phase)
0.661 Remote Similarity NPD5695 Phase 3
0.661 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6587 Remote Similarity NPD4634 Approved
0.6583 Remote Similarity NPD5696 Approved
0.6581 Remote Similarity NPD4202 Approved
0.6579 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6579 Remote Similarity NPD7524 Approved
0.6557 Remote Similarity NPD5211 Phase 2
0.6552 Remote Similarity NPD46 Approved
0.6552 Remote Similarity NPD6698 Approved
0.6545 Remote Similarity NPD7525 Registered
0.6529 Remote Similarity NPD4696 Approved
0.6529 Remote Similarity NPD5286 Approved
0.6529 Remote Similarity NPD5285 Approved
0.6529 Remote Similarity NPD4700 Approved
0.6522 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6522 Remote Similarity NPD6903 Approved
0.6496 Remote Similarity NPD7515 Phase 2
0.6496 Remote Similarity NPD5693 Phase 1
0.6491 Remote Similarity NPD6409 Approved
0.6491 Remote Similarity NPD7521 Approved
0.6491 Remote Similarity NPD7334 Approved
0.6491 Remote Similarity NPD5330 Approved
0.6491 Remote Similarity NPD7146 Approved
0.6491 Remote Similarity NPD6684 Approved
0.6475 Remote Similarity NPD4159 Approved
0.6471 Remote Similarity NPD8074 Phase 3
0.6462 Remote Similarity NPD6274 Approved
0.646 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6457 Remote Similarity NPD6371 Approved
0.6452 Remote Similarity NPD5141 Approved
0.6439 Remote Similarity NPD7100 Approved
0.6439 Remote Similarity NPD7101 Approved
0.6429 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6423 Remote Similarity NPD5224 Approved
0.6423 Remote Similarity NPD5226 Approved
0.6423 Remote Similarity NPD5225 Approved
0.6423 Remote Similarity NPD4633 Approved
0.641 Remote Similarity NPD7838 Discovery
0.64 Remote Similarity NPD4768 Approved
0.64 Remote Similarity NPD4767 Approved
0.6396 Remote Similarity NPD6928 Phase 2
0.6387 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6387 Remote Similarity NPD7900 Approved
0.6372 Remote Similarity NPD6695 Phase 3
0.6371 Remote Similarity NPD5175 Approved
0.6371 Remote Similarity NPD5174 Approved
0.6364 Remote Similarity NPD6335 Approved
0.6358 Remote Similarity NPD7799 Discontinued
0.6356 Remote Similarity NPD8035 Phase 2
0.6356 Remote Similarity NPD7637 Suspended
0.6356 Remote Similarity NPD8034 Phase 2
0.6343 Remote Similarity NPD6909 Approved
0.6343 Remote Similarity NPD6908 Approved
0.6341 Remote Similarity NPD5223 Approved
0.6331 Remote Similarity NPD5956 Approved
0.633 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6325 Remote Similarity NPD6673 Approved
0.6325 Remote Similarity NPD6904 Approved
0.6325 Remote Similarity NPD6080 Approved
0.6325 Remote Similarity NPD5328 Approved
0.6325 Remote Similarity NPD4753 Phase 2
0.6306 Remote Similarity NPD7645 Phase 2
0.6306 Remote Similarity NPD4195 Approved
0.6304 Remote Similarity NPD8336 Approved
0.6304 Remote Similarity NPD8337 Approved
0.6299 Remote Similarity NPD4729 Approved
0.6299 Remote Similarity NPD4730 Approved
0.6288 Remote Similarity NPD6317 Approved
0.6286 Remote Similarity NPD7260 Phase 2
0.625 Remote Similarity NPD6001 Approved
0.6241 Remote Similarity NPD6314 Approved
0.6241 Remote Similarity NPD6313 Approved
0.624 Remote Similarity NPD4754 Approved
0.6239 Remote Similarity NPD5737 Approved
0.6239 Remote Similarity NPD6942 Approved
0.6239 Remote Similarity NPD7339 Approved
0.6239 Remote Similarity NPD6672 Approved
0.6222 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6218 Remote Similarity NPD5281 Approved
0.6218 Remote Similarity NPD6079 Approved
0.6218 Remote Similarity NPD5284 Approved
0.6207 Remote Similarity NPD3618 Phase 1
0.6202 Remote Similarity NPD5250 Approved
0.6202 Remote Similarity NPD5247 Approved
0.6202 Remote Similarity NPD5249 Phase 3
0.6202 Remote Similarity NPD5248 Approved
0.6202 Remote Similarity NPD5251 Approved
0.6174 Remote Similarity NPD3133 Approved
0.6174 Remote Similarity NPD4786 Approved
0.6174 Remote Similarity NPD3665 Phase 1
0.6174 Remote Similarity NPD3666 Approved
0.6172 Remote Similarity NPD5128 Approved
0.6154 Remote Similarity NPD7750 Discontinued
0.6147 Remote Similarity NPD4784 Approved
0.6147 Remote Similarity NPD4785 Approved
0.614 Remote Similarity NPD4223 Phase 3
0.614 Remote Similarity NPD4752 Clinical (unspecified phase)
0.614 Remote Similarity NPD4221 Approved
0.6127 Remote Similarity NPD8338 Approved
0.6127 Remote Similarity NPD6845 Suspended

Structure

External Identifiers

PubChem CID   15454172
ChEMBL   CHEMBL388773
ZINC  

Physicochemical Properties

Molecular Weight:  516.27
ALogP:  -0.3541
MLogP:  3.77
XLogP:  1.711
# Rotatable Bonds:  7
Polar Surface Area:  103.68
# H-Bond Aceptor:  8
# H-Bond Donor:  2
# Rings:  7
# Heavy Atoms:  37

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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