Natural Product: NPC44682

Natural Product ID:  NPC44682
Common Name:   Albinoside Iii
IUPAC Name:  
Synonyms:   Albinoside III
Molecular Formula:   C56H92O25
Standard InCHIKey:  HUCKMCHVBAWQIA-DGBHNKMOSA-N
Standard InCHI:  InChI=1S/C56H92O25/c1-10-13-19-22-32-23-20-17-15-14-16-18-21-24-34(57)76-45-39(62)33(25-69-53-48(80-52-43(66)40(63)35(58)28(6)70-52)44(38(61)31(9)71-53)77-50(67)26(4)11-2)75-56(79-47-42(65)37(60)29(7)72-54(47)74-32)49(45)81-55-46(78-51(68)27(5)12-3)41(64)36(59)30(8)73-55/h11-12,28-33,35-49,52-56,58-66H,10,13-25H2,1-9H3/b26-11+,27-12+/t28-,29+,30-,31+,32-,33+,35-,36-,37+,38+,39+,40+,41+,42-,43+,44-,45-,46+,47+,48+,49+,52-,53+,54-,55-,56-/m0/s1
Canonical SMILES:  CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@H]([C@@H]3O)O)O[C@H](CO[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)/C(=C/C)/C)O)[C@H]2O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)/C(=C/C)/C)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
NPO13214 Ipomoea alba Species Convolvulaceae Eukaryota Seeds PMID[22924480]
NPO13214 Ipomoea alba Species Convolvulaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT83 Cell Line MCF7 Homo sapiens IC50 > 20 ug/ml 22924480
NPT2 Others Unspecified FC > 1687.5 22924480
NPT2 Others Unspecified FC > 2140.6 22924480
NPT2 Others Unspecified FC > 73.4 22924480

  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 NPC44682 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 NPC163409
0.977 High Similarity NPC477349
0.9551 High Similarity NPC477345
0.9551 High Similarity NPC477348
0.9551 High Similarity NPC238264
0.9341 High Similarity NPC475375
0.9341 High Similarity NPC473605
0.9341 High Similarity NPC475525
0.9341 High Similarity NPC476066
0.9341 High Similarity NPC475164
0.9341 High Similarity NPC475241
0.9341 High Similarity NPC475540
0.9341 High Similarity NPC475593
0.9341 High Similarity NPC473765
0.8539 High Similarity NPC288471
0.8298 Intermediate Similarity NPC110072
0.8295 Intermediate Similarity NPC267592
0.8276 Intermediate Similarity NPC477325
0.8276 Intermediate Similarity NPC477323
0.8276 Intermediate Similarity NPC475425
0.8276 Intermediate Similarity NPC109887
0.8276 Intermediate Similarity NPC477330
0.8276 Intermediate Similarity NPC477320
0.8276 Intermediate Similarity NPC113745
0.8276 Intermediate Similarity NPC281563
0.8276 Intermediate Similarity NPC477329
0.8276 Intermediate Similarity NPC477328
0.8276 Intermediate Similarity NPC477326
0.8276 Intermediate Similarity NPC146380
0.8202 Intermediate Similarity NPC477319
0.8202 Intermediate Similarity NPC184915
0.8202 Intermediate Similarity NPC169345
0.8202 Intermediate Similarity NPC472200
0.8202 Intermediate Similarity NPC472202
0.8202 Intermediate Similarity NPC224953
0.8202 Intermediate Similarity NPC472204
0.8202 Intermediate Similarity NPC123204
0.8202 Intermediate Similarity NPC472201
0.8202 Intermediate Similarity NPC183888
0.8202 Intermediate Similarity NPC477331
0.8202 Intermediate Similarity NPC477318
0.8202 Intermediate Similarity NPC472203
0.8202 Intermediate Similarity NPC143421
0.8202 Intermediate Similarity NPC89843
0.8202 Intermediate Similarity NPC307400
0.8202 Intermediate Similarity NPC27289
0.8202 Intermediate Similarity NPC126685
0.8202 Intermediate Similarity NPC44782
0.8202 Intermediate Similarity NPC119583
0.8202 Intermediate Similarity NPC472205
0.8202 Intermediate Similarity NPC259294
0.8202 Intermediate Similarity NPC290012
0.8202 Intermediate Similarity NPC477317
0.8202 Intermediate Similarity NPC115013
0.8085 Intermediate Similarity NPC285588
0.8046 Intermediate Similarity NPC477350
0.8022 Intermediate Similarity NPC477332
0.8022 Intermediate Similarity NPC60849
0.8022 Intermediate Similarity NPC472352
0.7978 Intermediate Similarity NPC146992
0.7978 Intermediate Similarity NPC294748
0.7978 Intermediate Similarity NPC22742
0.7978 Intermediate Similarity NPC85759
0.7978 Intermediate Similarity NPC477344
0.7978 Intermediate Similarity NPC477346
0.7978 Intermediate Similarity NPC158302
0.7955 Intermediate Similarity NPC476783
0.7955 Intermediate Similarity NPC476781
0.7955 Intermediate Similarity NPC216883
0.7955 Intermediate Similarity NPC476782
0.7864 Intermediate Similarity NPC315070
0.7835 Intermediate Similarity NPC320089
0.7822 Intermediate Similarity NPC154132
0.7822 Intermediate Similarity NPC57586
0.7822 Intermediate Similarity NPC2313
0.7822 Intermediate Similarity NPC475655
0.7822 Intermediate Similarity NPC475157
0.7822 Intermediate Similarity NPC471637
0.7802 Intermediate Similarity NPC476087
0.7802 Intermediate Similarity NPC475270
0.7802 Intermediate Similarity NPC475667
0.7802 Intermediate Similarity NPC475327
0.7802 Intermediate Similarity NPC238056
0.7802 Intermediate Similarity NPC297768
0.7802 Intermediate Similarity NPC186992
0.7802 Intermediate Similarity NPC269318
0.7802 Intermediate Similarity NPC173328
0.7802 Intermediate Similarity NPC477347
0.7701 Intermediate Similarity NPC9763
0.7701 Intermediate Similarity NPC39266
0.7701 Intermediate Similarity NPC225748
0.7701 Intermediate Similarity NPC169085
0.7701 Intermediate Similarity NPC206823
0.7701 Intermediate Similarity NPC163812
0.7684 Intermediate Similarity NPC475186
0.7684 Intermediate Similarity NPC118077
0.7634 Intermediate Similarity NPC38295
0.7634 Intermediate Similarity NPC470313
0.7634 Intermediate Similarity NPC156089
0.7634 Intermediate Similarity NPC473500
0.76 Intermediate Similarity NPC143446
0.7576 Intermediate Similarity NPC159698
0.7565 Intermediate Similarity NPC297950
0.7547 Intermediate Similarity NPC193765
0.7524 Intermediate Similarity NPC476738
0.7524 Intermediate Similarity NPC476740
0.75 Intermediate Similarity NPC474581
0.75 Intermediate Similarity NPC469543
0.75 Intermediate Similarity NPC309398
0.75 Intermediate Similarity NPC127295
0.75 Intermediate Similarity NPC163362
0.75 Intermediate Similarity NPC125142
0.75 Intermediate Similarity NPC297945
0.75 Intermediate Similarity NPC126897
0.75 Intermediate Similarity NPC473816
0.75 Intermediate Similarity NPC475367
0.75 Intermediate Similarity NPC197736
0.7475 Intermediate Similarity NPC472195
0.7475 Intermediate Similarity NPC238090
0.7475 Intermediate Similarity NPC472196
0.7471 Intermediate Similarity NPC52268
0.7471 Intermediate Similarity NPC53760
0.7436 Intermediate Similarity NPC23020
0.7436 Intermediate Similarity NPC220838
0.7436 Intermediate Similarity NPC472268
0.7436 Intermediate Similarity NPC472269
0.7436 Intermediate Similarity NPC472270
0.7436 Intermediate Similarity NPC112492
0.7436 Intermediate Similarity NPC45606
0.7434 Intermediate Similarity NPC476150
0.7434 Intermediate Similarity NPC476127
0.7419 Intermediate Similarity NPC469469
0.7419 Intermediate Similarity NPC21693
0.7419 Intermediate Similarity NPC236649
0.74 Intermediate Similarity NPC294293
0.7396 Intermediate Similarity NPC47937
0.7383 Intermediate Similarity NPC177524
0.7383 Intermediate Similarity NPC392
0.7383 Intermediate Similarity NPC219900
0.7373 Intermediate Similarity NPC28069
0.7373 Intermediate Similarity NPC77651
0.7356 Intermediate Similarity NPC211428
0.7356 Intermediate Similarity NPC241265
0.7356 Intermediate Similarity NPC285003
0.735 Intermediate Similarity NPC470516
0.7345 Intermediate Similarity NPC470915
0.7345 Intermediate Similarity NPC470911
0.7345 Intermediate Similarity NPC470517
0.7311 Intermediate Similarity NPC290276
0.7311 Intermediate Similarity NPC300655
0.7311 Intermediate Similarity NPC198918
0.7311 Intermediate Similarity NPC204214
0.7311 Intermediate Similarity NPC124878
0.7311 Intermediate Similarity NPC92283
0.7311 Intermediate Similarity NPC147032
0.7311 Intermediate Similarity NPC10121
0.7311 Intermediate Similarity NPC222951
0.7311 Intermediate Similarity NPC10883
0.7311 Intermediate Similarity NPC43589
0.7311 Intermediate Similarity NPC231888
0.7311 Intermediate Similarity NPC35338
0.7311 Intermediate Similarity NPC63404
0.7311 Intermediate Similarity NPC311178
0.7308 Intermediate Similarity NPC476611
0.73 Intermediate Similarity NPC475173
0.73 Intermediate Similarity NPC473663
0.73 Intermediate Similarity NPC473561
0.73 Intermediate Similarity NPC473520
0.73 Intermediate Similarity NPC473723
0.7292 Intermediate Similarity NPC329615
0.7292 Intermediate Similarity NPC471567
0.7292 Intermediate Similarity NPC182383
0.7292 Intermediate Similarity NPC477013
0.7292 Intermediate Similarity NPC470124
0.7292 Intermediate Similarity NPC120398
0.7292 Intermediate Similarity NPC477014
0.7292 Intermediate Similarity NPC329838
0.7288 Intermediate Similarity NPC162925
0.7288 Intermediate Similarity NPC87153
0.7273 Intermediate Similarity NPC473311
0.7273 Intermediate Similarity NPC473904
0.7264 Intermediate Similarity NPC231271
0.7264 Intermediate Similarity NPC470519
0.7257 Intermediate Similarity NPC471548
0.7257 Intermediate Similarity NPC470515
0.7255 Intermediate Similarity NPC306041
0.725 Intermediate Similarity NPC319719
0.725 Intermediate Similarity NPC233223
0.725 Intermediate Similarity NPC322904
0.725 Intermediate Similarity NPC324933
0.725 Intermediate Similarity NPC196874
0.725 Intermediate Similarity NPC471025
0.725 Intermediate Similarity NPC475444
0.725 Intermediate Similarity NPC183816
0.725 Intermediate Similarity NPC475177
0.725 Intermediate Similarity NPC473679
0.7245 Intermediate Similarity NPC89001
0.7245 Intermediate Similarity NPC473905
0.7245 Intermediate Similarity NPC40376
0.7245 Intermediate Similarity NPC320458

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC44682 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
0.75 Intermediate Similarity NPD8413 Clinical (unspecified phase)
0.7383 Intermediate Similarity NPD6686 Approved
0.71 Intermediate Similarity NPD6698 Approved
0.71 Intermediate Similarity NPD46 Approved
0.7069 Intermediate Similarity NPD8516 Approved
0.7069 Intermediate Similarity NPD8515 Approved
0.7069 Intermediate Similarity NPD8517 Approved
0.7054 Intermediate Similarity NPD8133 Approved
0.6952 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6923 Remote Similarity NPD8513 Phase 3
0.6842 Remote Similarity NPD7329 Approved
0.6555 Remote Similarity NPD8377 Approved
0.6555 Remote Similarity NPD8294 Approved
0.6529 Remote Similarity NPD8328 Phase 3
0.6529 Remote Similarity NPD7830 Approved
0.6529 Remote Similarity NPD7829 Approved
0.65 Remote Similarity NPD8378 Approved
0.65 Remote Similarity NPD8379 Approved
0.65 Remote Similarity NPD8296 Approved
0.65 Remote Similarity NPD8380 Approved
0.65 Remote Similarity NPD8335 Approved
0.6442 Remote Similarity NPD7838 Discovery
0.6437 Remote Similarity NPD6123 Approved
0.6423 Remote Similarity NPD7507 Approved
0.6372 Remote Similarity NPD6412 Phase 2
0.6364 Remote Similarity NPD8033 Approved
0.627 Remote Similarity NPD7319 Approved
0.6261 Remote Similarity NPD8132 Clinical (unspecified phase)
0.623 Remote Similarity NPD7503 Approved
0.6226 Remote Similarity NPD7983 Approved
0.6116 Remote Similarity NPD7328 Approved
0.6116 Remote Similarity NPD7327 Approved
0.6111 Remote Similarity NPD8448 Approved
0.6098 Remote Similarity NPD8444 Approved
0.6094 Remote Similarity NPD8391 Approved
0.6094 Remote Similarity NPD8392 Approved
0.6094 Remote Similarity NPD8390 Approved
0.6087 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6066 Remote Similarity NPD7516 Approved
0.6042 Remote Similarity NPD3181 Approved
0.6033 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6032 Remote Similarity NPD8451 Approved
0.6 Remote Similarity NPD7642 Approved
0.5984 Remote Similarity NPD7641 Discontinued
0.5984 Remote Similarity NPD8074 Phase 3
0.5913 Remote Similarity NPD8170 Clinical (unspecified phase)
0.5856 Remote Similarity NPD7839 Suspended
0.5851 Remote Similarity NPD898 Approved
0.5851 Remote Similarity NPD896 Approved
0.5851 Remote Similarity NPD897 Approved
0.5827 Remote Similarity NPD8341 Approved
0.5827 Remote Similarity NPD8299 Approved
0.5827 Remote Similarity NPD8340 Approved
0.5827 Remote Similarity NPD8342 Approved
0.5798 Remote Similarity NPD6371 Approved
0.5747 Remote Similarity NPD3728 Approved
0.5747 Remote Similarity NPD3730 Approved
0.5747 Remote Similarity NPD7346 Approved
0.5739 Remote Similarity NPD8082 Approved
0.5739 Remote Similarity NPD8085 Approved
0.5739 Remote Similarity NPD8086 Approved
0.5739 Remote Similarity NPD8139 Approved
0.5739 Remote Similarity NPD8084 Approved
0.5739 Remote Similarity NPD8083 Approved
0.5739 Remote Similarity NPD8138 Approved
0.5726 Remote Similarity NPD8393 Approved
0.5714 Remote Similarity NPD6400 Clinical (unspecified phase)
0.5704 Remote Similarity NPD7966 Clinical (unspecified phase)
0.5692 Remote Similarity NPD7736 Approved
0.569 Remote Similarity NPD8275 Approved
0.569 Remote Similarity NPD8276 Approved
0.5688 Remote Similarity NPD8522 Clinical (unspecified phase)
0.5669 Remote Similarity NPD8080 Discontinued
0.5652 Remote Similarity NPD5344 Discontinued
0.5645 Remote Similarity NPD8137 Clinical (unspecified phase)
0.5641 Remote Similarity NPD8081 Approved
0.5632 Remote Similarity NPD888 Phase 3
0.5632 Remote Similarity NPD893 Approved
0.5632 Remote Similarity NPD890 Clinical (unspecified phase)
0.5632 Remote Similarity NPD891 Phase 3
0.5632 Remote Similarity NPD892 Phase 3
0.5614 Remote Similarity NPD7638 Approved
0.5603 Remote Similarity NPD7139 Approved
0.5603 Remote Similarity NPD7141 Clinical (unspecified phase)
0.5603 Remote Similarity NPD7140 Approved

Structure

External Identifiers

PubChem CID   71451029
ChEMBL   CHEMBL2146620
ZINC  

Physicochemical Properties

Molecular Weight:  1164.59
ALogP:  -6.8001
MLogP:  4.87
XLogP:  4.048
# Rotatable Bonds:  35
Polar Surface Area:  353.27
# H-Bond Aceptor:  25
# H-Bond Donor:  9
# Rings:  6
# Heavy Atoms:  81

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