Natural Product: NPC329905

Natural Product ID:  NPC329905
Common Name:   n.a.
IUPAC Name:  
Synonyms:   12-Dehydroxyghalakinoside
Molecular Formula:   C29H42O10
Standard InCHIKey:  HIFCBBCVEWARQA-KQERWQABSA-N
Standard InCHI:  InChI=1S/C29H42O10/c1-26-6-4-19-20(28(26,34)7-5-18(26)15-8-24(33)36-13-15)3-2-16-9-21-22(11-27(16,19)14-31)39-29(35)23(32)10-17(12-30)37-25(29)38-21/h8,16-23,25,30-32,34-35H,2-7,9-14H2,1H3/t16-,17-,18+,19-,20+,21+,22+,23+,25-,26+,27+,28-,29-/m0/s1
Canonical SMILES:  OC[C@@H]1C[C@@H](O)[C@]2([C@@H](O1)O[C@H]1[C@H](O2)C[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)CO)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
NPO33139 Pergularia tomentosa Species Apocynaceae Eukaryota roots Wadi Um Hebal, Egypt 2001-JAN PMID[16989527]
NPO33139 Pergularia tomentosa Species Apocynaceae Eukaryota PMID[19555122]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT114 Cell Line LoVo Homo sapiens IC50 = 200 nM 24328283
NPT81 Cell Line A549 Homo sapiens IC50 = 40 nM 24328283
NPT306 Cell Line PC-3 Homo sapiens IC50 = 40 nM 24328283
NPT1081 Cell Line BXPC-3 Homo sapiens IC50 = 300 nM 22703163
NPT2 Others Unspecified IC50 = 400 nM 22703163
NPT83 Cell Line MCF7 Homo sapiens IC50 = 400 nM 22703163
NPT2 Others Unspecified IC50 = 100 nM 22703163
NPT2 Others Unspecified Activity = 45 % 16499317

  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 NPC329905 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
0.9909 High Similarity NPC475136
0.9909 High Similarity NPC474466
0.9818 High Similarity NPC236973
0.9818 High Similarity NPC32177
0.9818 High Similarity NPC55532
0.9818 High Similarity NPC470897
0.9818 High Similarity NPC30483
0.9818 High Similarity NPC292467
0.9818 High Similarity NPC469756
0.9817 High Similarity NPC152615
0.973 High Similarity NPC475556
0.973 High Similarity NPC72260
0.973 High Similarity NPC475629
0.9725 High Similarity NPC193382
0.9725 High Similarity NPC5311
0.9725 High Similarity NPC310341
0.9725 High Similarity NPC99620
0.9725 High Similarity NPC199428
0.9643 High Similarity NPC314535
0.9643 High Similarity NPC173555
0.9643 High Similarity NPC475219
0.9643 High Similarity NPC231518
0.9643 High Similarity NPC475590
0.9643 High Similarity NPC474908
0.9643 High Similarity NPC475419
0.9643 High Similarity NPC120390
0.9643 High Similarity NPC40749
0.9636 High Similarity NPC142066
0.9636 High Similarity NPC93883
0.9636 High Similarity NPC244402
0.9636 High Similarity NPC157376
0.9636 High Similarity NPC99728
0.9636 High Similarity NPC158344
0.9636 High Similarity NPC50305
0.9636 High Similarity NPC471353
0.9636 High Similarity NPC471355
0.9636 High Similarity NPC473852
0.9636 High Similarity NPC84987
0.9636 High Similarity NPC77319
0.9636 High Similarity NPC243196
0.9636 High Similarity NPC87250
0.9636 High Similarity NPC471354
0.9636 High Similarity NPC27507
0.9636 High Similarity NPC471351
0.9636 High Similarity NPC309034
0.9636 High Similarity NPC34390
0.9636 High Similarity NPC196429
0.9636 High Similarity NPC474418
0.9633 High Similarity NPC69576
0.9633 High Similarity NPC471633
0.9633 High Similarity NPC84949
0.9633 High Similarity NPC31354
0.9558 High Similarity NPC264336
0.9558 High Similarity NPC193893
0.9558 High Similarity NPC474423
0.9558 High Similarity NPC74259
0.955 High Similarity NPC83287
0.955 High Similarity NPC218093
0.9474 High Similarity NPC117445
0.9474 High Similarity NPC208193
0.9474 High Similarity NPC308262
0.9464 High Similarity NPC304260
0.9464 High Similarity NPC81222
0.9464 High Similarity NPC44899
0.9464 High Similarity NPC291820
0.9464 High Similarity NPC29639
0.9464 High Similarity NPC5883
0.9459 High Similarity NPC203862
0.9459 High Similarity NPC290693
0.9381 High Similarity NPC107607
0.9231 High Similarity NPC329784
0.9231 High Similarity NPC240070
0.9217 High Similarity NPC115349
0.916 High Similarity NPC16569
0.916 High Similarity NPC253456
0.916 High Similarity NPC159338
0.9138 High Similarity NPC27363
0.9083 High Similarity NPC19124
0.9083 High Similarity NPC93416
0.9083 High Similarity NPC42670
0.9076 High Similarity NPC140092
0.9076 High Similarity NPC276838
0.9076 High Similarity NPC125077
0.9076 High Similarity NPC232785
0.9076 High Similarity NPC329986
0.9076 High Similarity NPC188234
0.9076 High Similarity NPC91
0.9043 High Similarity NPC135369
0.9008 High Similarity NPC477709
0.9008 High Similarity NPC157817
0.9008 High Similarity NPC476221
0.9008 High Similarity NPC104585
0.9008 High Similarity NPC225385
0.9008 High Similarity NPC298783
0.9 High Similarity NPC154085
0.9 High Similarity NPC296761
0.9 High Similarity NPC43976
0.9 High Similarity NPC51925
0.9 High Similarity NPC125361
0.9 High Similarity NPC475030
0.8983 High Similarity NPC469750
0.8983 High Similarity NPC250556
0.8957 High Similarity NPC153085
0.8957 High Similarity NPC268326
0.8909 High Similarity NPC472988
0.8909 High Similarity NPC38217
0.8908 High Similarity NPC179412
0.8908 High Similarity NPC146456
0.8908 High Similarity NPC471357
0.8908 High Similarity NPC117702
0.8908 High Similarity NPC469757
0.8908 High Similarity NPC471356
0.8879 High Similarity NPC470312
0.8852 High Similarity NPC469749
0.8852 High Similarity NPC142756
0.8852 High Similarity NPC116075
0.8852 High Similarity NPC146857
0.8852 High Similarity NPC32793
0.8852 High Similarity NPC247190
0.885 High Similarity NPC144068
0.8839 High Similarity NPC65167
0.8839 High Similarity NPC114188
0.8818 High Similarity NPC234160
0.8783 High Similarity NPC20979
0.8783 High Similarity NPC100048
0.8783 High Similarity NPC476690
0.878 High Similarity NPC329636
0.876 High Similarity NPC469755
0.876 High Similarity NPC471352
0.876 High Similarity NPC197707
0.876 High Similarity NPC10823
0.876 High Similarity NPC471361
0.876 High Similarity NPC251866
0.876 High Similarity NPC89514
0.876 High Similarity NPC180079
0.876 High Similarity NPC70542
0.876 High Similarity NPC17896
0.876 High Similarity NPC9499
0.876 High Similarity NPC86159
0.876 High Similarity NPC284406
0.876 High Similarity NPC469754
0.876 High Similarity NPC471360
0.876 High Similarity NPC471359
0.876 High Similarity NPC219085
0.876 High Similarity NPC6108
0.876 High Similarity NPC469751
0.876 High Similarity NPC471358
0.876 High Similarity NPC469752
0.876 High Similarity NPC469753
0.8727 High Similarity NPC473199
0.8727 High Similarity NPC186668
0.8716 High Similarity NPC281378
0.8716 High Similarity NPC472821
0.871 High Similarity NPC194716
0.8707 High Similarity NPC160888
0.8707 High Similarity NPC475403
0.8707 High Similarity NPC10366
0.8696 High Similarity NPC207637
0.8678 High Similarity NPC311534
0.8673 High Similarity NPC473021
0.8673 High Similarity NPC472987
0.8667 High Similarity NPC179261
0.8661 High Similarity NPC14630
0.8661 High Similarity NPC250089
0.8661 High Similarity NPC473570
0.8661 High Similarity NPC157530
0.8649 High Similarity NPC472820
0.8649 High Similarity NPC231340
0.864 High Similarity NPC329675
0.864 High Similarity NPC59288
0.8636 High Similarity NPC165033
0.8636 High Similarity NPC273879
0.8632 High Similarity NPC476085
0.8632 High Similarity NPC195560
0.8632 High Similarity NPC229962
0.8632 High Similarity NPC473633
0.8632 High Similarity NPC470914
0.8584 High Similarity NPC177047
0.8571 High Similarity NPC43842
0.8571 High Similarity NPC295980
0.8571 High Similarity NPC471082
0.856 High Similarity NPC171619
0.8559 High Similarity NPC51719
0.8559 High Similarity NPC50689
0.8559 High Similarity NPC220217
0.8559 High Similarity NPC472818
0.8559 High Similarity NPC233391
0.8559 High Similarity NPC207243
0.8559 High Similarity NPC119855
0.8559 High Similarity NPC198325
0.8547 High Similarity NPC470515
0.8547 High Similarity NPC472080
0.8545 High Similarity NPC155010
0.8545 High Similarity NPC120123
0.8545 High Similarity NPC131479
0.8545 High Similarity NPC187302
0.8545 High Similarity NPC286969
0.8545 High Similarity NPC160583
0.8545 High Similarity NPC189852
0.8545 High Similarity NPC473020

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC329905 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
0.973 High Similarity NPD8294 Approved
0.973 High Similarity NPD8377 Approved
0.9643 High Similarity NPD8378 Approved
0.9643 High Similarity NPD8296 Approved
0.9643 High Similarity NPD8335 Approved
0.9643 High Similarity NPD8380 Approved
0.9643 High Similarity NPD8033 Approved
0.9643 High Similarity NPD8379 Approved
0.964 High Similarity NPD7516 Approved
0.955 High Similarity NPD7327 Approved
0.955 High Similarity NPD7328 Approved
0.8983 High Similarity NPD7507 Approved
0.8803 High Similarity NPD7503 Approved
0.876 High Similarity NPD7319 Approved
0.8205 Intermediate Similarity NPD8133 Approved
0.8087 Intermediate Similarity NPD6686 Approved
0.8 Intermediate Similarity NPD7625 Phase 1
0.7857 Intermediate Similarity NPD7638 Approved
0.7845 Intermediate Similarity NPD6412 Phase 2
0.7788 Intermediate Similarity NPD7639 Approved
0.7788 Intermediate Similarity NPD7640 Approved
0.7656 Intermediate Similarity NPD7736 Approved
0.748 Intermediate Similarity NPD8328 Phase 3
0.7442 Intermediate Similarity NPD8293 Discontinued
0.7417 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7411 Intermediate Similarity NPD8171 Discontinued
0.7402 Intermediate Similarity NPD6370 Approved
0.7287 Intermediate Similarity NPD7492 Approved
0.7273 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7244 Intermediate Similarity NPD6054 Approved
0.7244 Intermediate Similarity NPD6059 Approved
0.7236 Intermediate Similarity NPD6882 Approved
0.7231 Intermediate Similarity NPD6616 Approved
0.7203 Intermediate Similarity NPD7632 Discontinued
0.7176 Intermediate Similarity NPD7078 Approved
0.7143 Intermediate Similarity NPD7115 Discovery
0.7143 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD6009 Approved
0.7109 Intermediate Similarity NPD6319 Approved
0.7097 Intermediate Similarity NPD8297 Approved
0.7083 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7073 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7054 Intermediate Similarity NPD8513 Phase 3
0.7054 Intermediate Similarity NPD8516 Approved
0.7054 Intermediate Similarity NPD6015 Approved
0.7054 Intermediate Similarity NPD8517 Approved
0.7054 Intermediate Similarity NPD6016 Approved
0.7054 Intermediate Similarity NPD8515 Approved
0.7049 Intermediate Similarity NPD7320 Approved
0.704 Intermediate Similarity NPD4632 Approved
0.7025 Intermediate Similarity NPD5739 Approved
0.7025 Intermediate Similarity NPD6402 Approved
0.7025 Intermediate Similarity NPD7128 Approved
0.7025 Intermediate Similarity NPD6675 Approved
0.7 Intermediate Similarity NPD5988 Approved
0.6992 Remote Similarity NPD6372 Approved
0.6992 Remote Similarity NPD6373 Approved
0.6975 Remote Similarity NPD5344 Discontinued
0.6949 Remote Similarity NPD4225 Approved
0.6947 Remote Similarity NPD6067 Discontinued
0.6911 Remote Similarity NPD6899 Approved
0.6911 Remote Similarity NPD6881 Approved
0.688 Remote Similarity NPD6650 Approved
0.688 Remote Similarity NPD6649 Approved
0.6842 Remote Similarity NPD6051 Approved
0.6829 Remote Similarity NPD5701 Approved
0.6829 Remote Similarity NPD5697 Approved
0.6829 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6825 Remote Similarity NPD6053 Discontinued
0.68 Remote Similarity NPD7290 Approved
0.68 Remote Similarity NPD7102 Approved
0.68 Remote Similarity NPD6883 Approved
0.6789 Remote Similarity NPD7525 Registered
0.6788 Remote Similarity NPD8449 Approved
0.6748 Remote Similarity NPD6008 Approved
0.6746 Remote Similarity NPD6617 Approved
0.6746 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6746 Remote Similarity NPD6847 Approved
0.6746 Remote Similarity NPD6869 Approved
0.6746 Remote Similarity NPD8130 Phase 1
0.6741 Remote Similarity NPD6033 Approved
0.6739 Remote Similarity NPD8450 Suspended
0.6723 Remote Similarity NPD6084 Phase 2
0.6723 Remote Similarity NPD6083 Phase 2
0.672 Remote Similarity NPD6014 Approved
0.672 Remote Similarity NPD6013 Approved
0.672 Remote Similarity NPD6012 Approved
0.6692 Remote Similarity NPD7604 Phase 2
0.6667 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7524 Approved
0.6667 Remote Similarity NPD5983 Phase 2
0.664 Remote Similarity NPD5345 Clinical (unspecified phase)
0.664 Remote Similarity NPD6011 Approved
0.6636 Remote Similarity NPD6928 Phase 2
0.6614 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6612 Remote Similarity NPD6648 Approved
0.661 Remote Similarity NPD7748 Approved
0.6593 Remote Similarity NPD6336 Discontinued
0.6583 Remote Similarity NPD7902 Approved
0.6583 Remote Similarity NPD4755 Approved
0.6581 Remote Similarity NPD7515 Phase 2
0.6549 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6535 Remote Similarity NPD4634 Approved
0.6525 Remote Similarity NPD4202 Approved
0.6504 Remote Similarity NPD5211 Phase 2
0.6496 Remote Similarity NPD6698 Approved
0.6496 Remote Similarity NPD46 Approved
0.6475 Remote Similarity NPD5286 Approved
0.6475 Remote Similarity NPD4696 Approved
0.6475 Remote Similarity NPD5285 Approved
0.6475 Remote Similarity NPD4700 Approved
0.6466 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6441 Remote Similarity NPD8035 Phase 2
0.6441 Remote Similarity NPD8034 Phase 2
0.6429 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6423 Remote Similarity NPD4159 Approved
0.6417 Remote Similarity NPD5695 Phase 3
0.6417 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6412 Remote Similarity NPD6274 Approved
0.6406 Remote Similarity NPD6371 Approved
0.6404 Remote Similarity NPD7338 Clinical (unspecified phase)
0.64 Remote Similarity NPD5141 Approved
0.6396 Remote Similarity NPD7645 Phase 2
0.6393 Remote Similarity NPD5696 Approved
0.6391 Remote Similarity NPD7101 Approved
0.6391 Remote Similarity NPD7100 Approved
0.6387 Remote Similarity NPD6399 Phase 3
0.6379 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6371 Remote Similarity NPD4633 Approved
0.6371 Remote Similarity NPD5225 Approved
0.6371 Remote Similarity NPD5224 Approved
0.6371 Remote Similarity NPD5226 Approved
0.6356 Remote Similarity NPD7838 Discovery
0.6349 Remote Similarity NPD4768 Approved
0.6349 Remote Similarity NPD4767 Approved
0.6348 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6333 Remote Similarity NPD7900 Approved
0.6333 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6325 Remote Similarity NPD6903 Approved
0.632 Remote Similarity NPD5174 Approved
0.632 Remote Similarity NPD5175 Approved
0.6319 Remote Similarity NPD7799 Discontinued
0.6316 Remote Similarity NPD6695 Phase 3
0.6316 Remote Similarity NPD6335 Approved
0.6304 Remote Similarity NPD8074 Phase 3
0.6303 Remote Similarity NPD5693 Phase 1
0.6303 Remote Similarity NPD7637 Suspended
0.6296 Remote Similarity NPD6909 Approved
0.6296 Remote Similarity NPD6908 Approved
0.6293 Remote Similarity NPD7146 Approved
0.6293 Remote Similarity NPD6409 Approved
0.6293 Remote Similarity NPD7334 Approved
0.6293 Remote Similarity NPD5330 Approved
0.6293 Remote Similarity NPD6684 Approved
0.6293 Remote Similarity NPD7521 Approved
0.629 Remote Similarity NPD5223 Approved
0.6286 Remote Similarity NPD5956 Approved
0.6271 Remote Similarity NPD4753 Phase 2
0.6271 Remote Similarity NPD5328 Approved
0.625 Remote Similarity NPD4730 Approved
0.625 Remote Similarity NPD4729 Approved
0.6241 Remote Similarity NPD6317 Approved
0.6207 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6194 Remote Similarity NPD6314 Approved
0.6194 Remote Similarity NPD6313 Approved
0.619 Remote Similarity NPD4754 Approved
0.6176 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6176 Remote Similarity NPD6921 Approved
0.6167 Remote Similarity NPD6079 Approved
0.6154 Remote Similarity NPD5248 Approved
0.6154 Remote Similarity NPD5247 Approved
0.6154 Remote Similarity NPD5249 Phase 3
0.6154 Remote Similarity NPD3618 Phase 1
0.6154 Remote Similarity NPD5250 Approved
0.6154 Remote Similarity NPD5251 Approved
0.6143 Remote Similarity NPD8337 Approved
0.6143 Remote Similarity NPD8336 Approved
0.6134 Remote Similarity NPD6673 Approved
0.6134 Remote Similarity NPD6080 Approved
0.6134 Remote Similarity NPD6904 Approved
0.6126 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6124 Remote Similarity NPD5128 Approved
0.6121 Remote Similarity NPD3665 Phase 1
0.6121 Remote Similarity NPD3133 Approved
0.6121 Remote Similarity NPD3666 Approved
0.6106 Remote Similarity NPD4195 Approved
0.6102 Remote Similarity NPD7750 Discontinued
0.6087 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6084 Remote Similarity NPD8338 Approved
0.6066 Remote Similarity NPD6001 Approved
0.6053 Remote Similarity NPD6931 Approved
0.6053 Remote Similarity NPD6930 Phase 2
0.605 Remote Similarity NPD5737 Approved
0.605 Remote Similarity NPD6672 Approved
0.6045 Remote Similarity NPD6940 Discontinued
0.6036 Remote Similarity NPD6942 Approved
0.6036 Remote Similarity NPD7339 Approved
0.6034 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6034 Remote Similarity NPD3669 Approved
0.6033 Remote Similarity NPD5281 Approved

Structure

External Identifiers

PubChem CID   16086567
ChEMBL   CHEMBL447312
ZINC  

Physicochemical Properties

Molecular Weight:  550.28
ALogP:  -2.4935
MLogP:  3.55
XLogP:  0.605
# Rotatable Bonds:  9
Polar Surface Area:  155.14
# H-Bond Aceptor:  10
# H-Bond Donor:  5
# Rings:  7
# Heavy Atoms:  39

Download Data

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