Natural Product: NPC285576

Natural Product ID:  NPC285576
Common Name:   2Alpha,3Beta,23,30-Tetrahydroxyoleanolic-13(18)-En-28-O-Beta-D-Glucopyranoside
IUPAC Name:   [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR)-10,11-dihydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylate
Synonyms:  
Molecular Formula:   C36H58O11
Standard InCHIKey:  LMTXGILOMFIAKG-AVUGBNNCSA-N
Standard InCHI:  InChI=1S/C36H58O11/c1-31(17-38)10-12-36(30(45)47-29-27(43)26(42)25(41)22(16-37)46-29)13-11-34(4)19(20(36)14-31)6-7-24-32(2)15-21(40)28(44)33(3,18-39)23(32)8-9-35(24,34)5/h21-29,37-44H,6-18H2,1-5H3/t21-,22-,23-,24-,25-,26+,27-,28+,29+,31+,32+,33+,34-,35-,36+/m1/s1
Canonical SMILES:  OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@](CC3=C3[C@](CC2)(C)[C@]2(C)CC[C@@H]4[C@]([C@H]2CC3)(C)C[C@H]([C@@H]([C@@]4(C)CO)O)O)(C)CO)[C@@H]([C@H]([C@@H]1O)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
NPO7372 Rosa laevigata Species Rosaceae Eukaryota PMID[23632365]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 65620 nM 20014752

  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 NPC285576 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
0.9612 High Similarity NPC116794
0.9608 High Similarity NPC108709
0.9608 High Similarity NPC7870
0.9608 High Similarity NPC110139
0.9608 High Similarity NPC75747
0.9608 High Similarity NPC274507
0.9608 High Similarity NPC199457
0.9608 High Similarity NPC68419
0.9608 High Similarity NPC102914
0.9519 High Similarity NPC271138
0.9519 High Similarity NPC269315
0.9515 High Similarity NPC211798
0.9515 High Similarity NPC191763
0.9515 High Similarity NPC235841
0.9515 High Similarity NPC297208
0.9515 High Similarity NPC179434
0.9515 High Similarity NPC108748
0.9515 High Similarity NPC473481
0.9515 High Similarity NPC30397
0.951 High Similarity NPC204407
0.951 High Similarity NPC167383
0.951 High Similarity NPC57362
0.951 High Similarity NPC127853
0.951 High Similarity NPC237503
0.951 High Similarity NPC306746
0.9429 High Similarity NPC475633
0.9423 High Similarity NPC256798
0.9423 High Similarity NPC48249
0.9423 High Similarity NPC46388
0.9423 High Similarity NPC37739
0.9423 High Similarity NPC128925
0.9423 High Similarity NPC125923
0.9423 High Similarity NPC65590
0.9423 High Similarity NPC212968
0.9423 High Similarity NPC64106
0.9423 High Similarity NPC139894
0.9423 High Similarity NPC473383
0.9417 High Similarity NPC56713
0.9417 High Similarity NPC136877
0.9417 High Similarity NPC476887
0.9417 High Similarity NPC474589
0.9417 High Similarity NPC476886
0.9417 High Similarity NPC475296
0.9417 High Similarity NPC220984
0.9417 High Similarity NPC476881
0.9417 High Similarity NPC59804
0.9417 High Similarity NPC476885
0.9417 High Similarity NPC174679
0.9417 High Similarity NPC90856
0.9417 High Similarity NPC279554
0.9417 High Similarity NPC476884
0.9417 High Similarity NPC476882
0.9417 High Similarity NPC29069
0.9417 High Similarity NPC164194
0.9417 High Similarity NPC476880
0.9417 High Similarity NPC270667
0.9417 High Similarity NPC476883
0.9417 High Similarity NPC127056
0.9412 High Similarity NPC177246
0.9412 High Similarity NPC476123
0.9412 High Similarity NPC28198
0.9412 High Similarity NPC284807
0.9333 High Similarity NPC475208
0.9333 High Similarity NPC238935
0.9333 High Similarity NPC138334
0.9333 High Similarity NPC163183
0.9333 High Similarity NPC47063
0.9333 High Similarity NPC150400
0.9333 High Similarity NPC134835
0.9333 High Similarity NPC96641
0.9333 High Similarity NPC73318
0.9333 High Similarity NPC204458
0.9333 High Similarity NPC189884
0.9333 High Similarity NPC258885
0.9333 High Similarity NPC124296
0.9333 High Similarity NPC473343
0.9327 High Similarity NPC190837
0.9327 High Similarity NPC164419
0.9327 High Similarity NPC31839
0.932 High Similarity NPC137917
0.9314 High Similarity NPC283849
0.9314 High Similarity NPC473538
0.9238 High Similarity NPC102439
0.9238 High Similarity NPC469946
0.9238 High Similarity NPC104400
0.9238 High Similarity NPC109079
0.9238 High Similarity NPC10320
0.9238 High Similarity NPC475504
0.9238 High Similarity NPC1046
0.9238 High Similarity NPC471383
0.9238 High Similarity NPC276093
0.9238 High Similarity NPC473373
0.9238 High Similarity NPC79718
0.9238 High Similarity NPC324875
0.9238 High Similarity NPC471967
0.9238 High Similarity NPC292677
0.9238 High Similarity NPC101744
0.9238 High Similarity NPC475516
0.9238 High Similarity NPC139044
0.9238 High Similarity NPC104071
0.9238 High Similarity NPC257468
0.9238 High Similarity NPC161434
0.9238 High Similarity NPC477253
0.9238 High Similarity NPC195132
0.9238 High Similarity NPC80843
0.9231 High Similarity NPC269095
0.9231 High Similarity NPC78046
0.9231 High Similarity NPC242611
0.9216 High Similarity NPC475611
0.9167 High Similarity NPC276758
0.9167 High Similarity NPC18233
0.9159 High Similarity NPC160415
0.9159 High Similarity NPC161674
0.9159 High Similarity NPC58448
0.9159 High Similarity NPC471384
0.9151 High Similarity NPC114304
0.9151 High Similarity NPC473826
0.9151 High Similarity NPC219180
0.9151 High Similarity NPC323341
0.9151 High Similarity NPC166422
0.9151 High Similarity NPC155410
0.9151 High Similarity NPC241909
0.9151 High Similarity NPC309714
0.9151 High Similarity NPC295823
0.9151 High Similarity NPC133818
0.9151 High Similarity NPC46665
0.9151 High Similarity NPC475467
0.9151 High Similarity NPC114287
0.9151 High Similarity NPC151543
0.9151 High Similarity NPC192600
0.9151 High Similarity NPC475287
0.9151 High Similarity NPC174720
0.9151 High Similarity NPC251263
0.9074 High Similarity NPC136768
0.9074 High Similarity NPC300419
0.9074 High Similarity NPC68175
0.9074 High Similarity NPC473405
0.9074 High Similarity NPC477252
0.9074 High Similarity NPC110633
0.9074 High Similarity NPC471547
0.9074 High Similarity NPC148417
0.9065 High Similarity NPC469782
0.9065 High Similarity NPC305981
0.9065 High Similarity NPC309907
0.9065 High Similarity NPC471385
0.9065 High Similarity NPC41061
0.9065 High Similarity NPC4328
0.9065 High Similarity NPC475140
0.9065 High Similarity NPC70809
0.9065 High Similarity NPC102088
0.9065 High Similarity NPC100639
0.9065 High Similarity NPC473714
0.9065 High Similarity NPC224381
0.9065 High Similarity NPC54636
0.9065 High Similarity NPC164389
0.9065 High Similarity NPC294453
0.9065 High Similarity NPC227551
0.9065 High Similarity NPC161717
0.9065 High Similarity NPC475486
0.9065 High Similarity NPC79643
0.9065 High Similarity NPC76972
0.9065 High Similarity NPC204414
0.9065 High Similarity NPC250247
0.9065 High Similarity NPC476068
0.9065 High Similarity NPC43550
0.9065 High Similarity NPC298034
0.9065 High Similarity NPC65105
0.9065 High Similarity NPC60557
0.9065 High Similarity NPC67857
0.9065 High Similarity NPC293330
0.9065 High Similarity NPC71065
0.9065 High Similarity NPC236638
0.9065 High Similarity NPC123199
0.9065 High Similarity NPC261506
0.9065 High Similarity NPC57484
0.9065 High Similarity NPC471550
0.9065 High Similarity NPC119592
0.9065 High Similarity NPC202828
0.9065 High Similarity NPC475160
0.9057 High Similarity NPC100383
0.8991 High Similarity NPC475899
0.8991 High Similarity NPC36831
0.8991 High Similarity NPC237191
0.8991 High Similarity NPC471548
0.8981 High Similarity NPC26626
0.8981 High Similarity NPC75287
0.8981 High Similarity NPC288205
0.8981 High Similarity NPC476992
0.8981 High Similarity NPC291903
0.8981 High Similarity NPC305267
0.8981 High Similarity NPC51465
0.8981 High Similarity NPC37134
0.8972 High Similarity NPC293038
0.8972 High Similarity NPC62696
0.8962 High Similarity NPC285410
0.8962 High Similarity NPC263827
0.8962 High Similarity NPC477073
0.8962 High Similarity NPC250481
0.8952 High Similarity NPC477069
0.8952 High Similarity NPC240125

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC285576 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
0.932 High Similarity NPD8132 Clinical (unspecified phase)
0.9074 High Similarity NPD8295 Clinical (unspecified phase)
0.8435 Intermediate Similarity NPD8328 Phase 3
0.8125 Intermediate Similarity NPD8133 Approved
0.7909 Intermediate Similarity NPD6412 Phase 2
0.7838 Intermediate Similarity NPD6686 Approved
0.7714 Intermediate Similarity NPD7748 Approved
0.7686 Intermediate Similarity NPD7507 Approved
0.7664 Intermediate Similarity NPD7902 Approved
0.7647 Intermediate Similarity NPD8033 Approved
0.7563 Intermediate Similarity NPD8377 Approved
0.7563 Intermediate Similarity NPD8294 Approved
0.7524 Intermediate Similarity NPD7515 Phase 2
0.75 Intermediate Similarity NPD8380 Approved
0.75 Intermediate Similarity NPD8379 Approved
0.75 Intermediate Similarity NPD7319 Approved
0.75 Intermediate Similarity NPD8378 Approved
0.75 Intermediate Similarity NPD8296 Approved
0.75 Intermediate Similarity NPD8335 Approved
0.7479 Intermediate Similarity NPD7516 Approved
0.7456 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7419 Intermediate Similarity NPD7736 Approved
0.7411 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7395 Intermediate Similarity NPD7328 Approved
0.7395 Intermediate Similarity NPD7327 Approved
0.7383 Intermediate Similarity NPD7900 Approved
0.7383 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7355 Intermediate Similarity NPD8513 Phase 3
0.7355 Intermediate Similarity NPD8516 Approved
0.7355 Intermediate Similarity NPD8515 Approved
0.7355 Intermediate Similarity NPD8517 Approved
0.7241 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7213 Intermediate Similarity NPD7503 Approved
0.72 Intermediate Similarity NPD8293 Discontinued
0.7196 Intermediate Similarity NPD8034 Phase 2
0.7196 Intermediate Similarity NPD8035 Phase 2
0.7069 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7016 Intermediate Similarity NPD6370 Approved
0.6983 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6975 Remote Similarity NPD8297 Approved
0.6975 Remote Similarity NPD6882 Approved
0.6972 Remote Similarity NPD6399 Phase 3
0.6972 Remote Similarity NPD8171 Discontinued
0.6964 Remote Similarity NPD7638 Approved
0.6952 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6905 Remote Similarity NPD7492 Approved
0.6903 Remote Similarity NPD7639 Approved
0.6903 Remote Similarity NPD7640 Approved
0.6891 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6885 Remote Similarity NPD6009 Approved
0.6863 Remote Similarity NPD7645 Phase 2
0.6855 Remote Similarity NPD6054 Approved
0.6855 Remote Similarity NPD6319 Approved
0.6855 Remote Similarity NPD6059 Approved
0.685 Remote Similarity NPD6616 Approved
0.6825 Remote Similarity NPD6067 Discontinued
0.6797 Remote Similarity NPD7078 Approved
0.6783 Remote Similarity NPD7632 Discontinued
0.6777 Remote Similarity NPD4632 Approved
0.6752 Remote Similarity NPD6675 Approved
0.6752 Remote Similarity NPD7128 Approved
0.6752 Remote Similarity NPD6402 Approved
0.6752 Remote Similarity NPD5739 Approved
0.6748 Remote Similarity NPD7115 Discovery
0.6727 Remote Similarity NPD6411 Approved
0.6723 Remote Similarity NPD6373 Approved
0.6723 Remote Similarity NPD6372 Approved
0.6667 Remote Similarity NPD6016 Approved
0.6667 Remote Similarity NPD6015 Approved
0.6667 Remote Similarity NPD6940 Discontinued
0.6639 Remote Similarity NPD6899 Approved
0.6639 Remote Similarity NPD6881 Approved
0.6639 Remote Similarity NPD7320 Approved
0.6636 Remote Similarity NPD46 Approved
0.6636 Remote Similarity NPD6698 Approved
0.6614 Remote Similarity NPD5988 Approved
0.6612 Remote Similarity NPD6649 Approved
0.6612 Remote Similarity NPD6650 Approved
0.6612 Remote Similarity NPD8130 Phase 1
0.6604 Remote Similarity NPD3669 Approved
0.6604 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6602 Remote Similarity NPD6118 Approved
0.6602 Remote Similarity NPD6114 Approved
0.6602 Remote Similarity NPD6115 Approved
0.6602 Remote Similarity NPD6697 Approved
0.6555 Remote Similarity NPD5701 Approved
0.6555 Remote Similarity NPD5697 Approved
0.6545 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6545 Remote Similarity NPD6101 Approved
0.6545 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6542 Remote Similarity NPD4786 Approved
0.6538 Remote Similarity NPD8074 Phase 3
0.6535 Remote Similarity NPD6921 Approved
0.6529 Remote Similarity NPD6883 Approved
0.6529 Remote Similarity NPD7290 Approved
0.6529 Remote Similarity NPD7102 Approved
0.6522 Remote Similarity NPD4225 Approved
0.6509 Remote Similarity NPD3667 Approved
0.6505 Remote Similarity NPD6116 Phase 1
0.648 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6475 Remote Similarity NPD6847 Approved
0.6475 Remote Similarity NPD6869 Approved
0.6475 Remote Similarity NPD6617 Approved
0.6471 Remote Similarity NPD6008 Approved
0.6455 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6446 Remote Similarity NPD6014 Approved
0.6446 Remote Similarity NPD6013 Approved
0.6446 Remote Similarity NPD6012 Approved
0.6435 Remote Similarity NPD6084 Phase 2
0.6435 Remote Similarity NPD6083 Phase 2
0.6434 Remote Similarity NPD7604 Phase 2
0.6429 Remote Similarity NPD7983 Approved
0.6422 Remote Similarity NPD3618 Phase 1
0.6415 Remote Similarity NPD1779 Approved
0.6415 Remote Similarity NPD1780 Approved
0.6408 Remote Similarity NPD6117 Approved
0.6406 Remote Similarity NPD5983 Phase 2
0.6396 Remote Similarity NPD5328 Approved
0.6372 Remote Similarity NPD5778 Approved
0.6372 Remote Similarity NPD5779 Approved
0.6364 Remote Similarity NPD6011 Approved
0.6364 Remote Similarity NPD6033 Approved
0.6364 Remote Similarity NPD3573 Approved
0.6341 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6336 Remote Similarity NPD6336 Discontinued
0.6296 Remote Similarity NPD8449 Approved
0.6293 Remote Similarity NPD4755 Approved
0.6283 Remote Similarity NPD6079 Approved
0.6279 Remote Similarity NPD8274 Clinical (unspecified phase)
0.6273 Remote Similarity NPD7146 Approved
0.6273 Remote Similarity NPD6409 Approved
0.6273 Remote Similarity NPD7521 Approved
0.6273 Remote Similarity NPD5330 Approved
0.6273 Remote Similarity NPD6684 Approved
0.6273 Remote Similarity NPD7334 Approved
0.6271 Remote Similarity NPD5344 Discontinued
0.626 Remote Similarity NPD4634 Approved
0.625 Remote Similarity NPD8450 Suspended
0.6239 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6238 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6231 Remote Similarity NPD8080 Discontinued
0.6228 Remote Similarity NPD4202 Approved
0.6214 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6186 Remote Similarity NPD4700 Approved
0.6186 Remote Similarity NPD5285 Approved
0.6186 Remote Similarity NPD5286 Approved
0.6186 Remote Similarity NPD4696 Approved
0.6181 Remote Similarity NPD7625 Phase 1
0.6168 Remote Similarity NPD6928 Phase 2
0.6168 Remote Similarity NPD7525 Registered
0.6161 Remote Similarity NPD6672 Approved
0.6161 Remote Similarity NPD5737 Approved
0.6161 Remote Similarity NPD6903 Approved
0.6142 Remote Similarity NPD6274 Approved
0.6124 Remote Similarity NPD7101 Approved
0.6124 Remote Similarity NPD7100 Approved
0.6121 Remote Similarity NPD5695 Phase 3
0.6102 Remote Similarity NPD5696 Approved
0.6091 Remote Similarity NPD3666 Approved
0.6091 Remote Similarity NPD3133 Approved
0.6091 Remote Similarity NPD3665 Phase 1
0.6091 Remote Similarity NPD3668 Phase 3
0.6083 Remote Similarity NPD5225 Approved
0.6083 Remote Similarity NPD5224 Approved
0.6083 Remote Similarity NPD4633 Approved
0.6083 Remote Similarity NPD5211 Phase 2
0.6083 Remote Similarity NPD5226 Approved
0.6071 Remote Similarity NPD7524 Approved
0.6068 Remote Similarity NPD7732 Phase 3
0.6068 Remote Similarity NPD7839 Suspended
0.6068 Remote Similarity NPD7614 Phase 1
0.6068 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6068 Remote Similarity NPD5222 Approved
0.6068 Remote Similarity NPD5221 Approved
0.6068 Remote Similarity NPD4697 Phase 3
0.6066 Remote Similarity NPD4767 Approved
0.6066 Remote Similarity NPD4768 Approved
0.6058 Remote Similarity NPD8338 Approved
0.6058 Remote Similarity NPD1811 Approved
0.6058 Remote Similarity NPD1810 Approved
0.6053 Remote Similarity NPD7838 Discovery
0.6047 Remote Similarity NPD6335 Approved
0.6047 Remote Similarity NPD7641 Discontinued
0.6033 Remote Similarity NPD5174 Approved
0.6033 Remote Similarity NPD5175 Approved
0.6032 Remote Similarity NPD6053 Discontinued
0.6031 Remote Similarity NPD6909 Approved
0.6031 Remote Similarity NPD6908 Approved
0.6017 Remote Similarity NPD5173 Approved
0.6016 Remote Similarity NPD6868 Approved
0.6015 Remote Similarity NPD8340 Approved
0.6015 Remote Similarity NPD8341 Approved
0.6015 Remote Similarity NPD8342 Approved
0.6015 Remote Similarity NPD8299 Approved
0.6 Remote Similarity NPD3703 Phase 2
0.6 Remote Similarity NPD7637 Suspended
0.6 Remote Similarity NPD5223 Approved
0.6 Remote Similarity NPD8337 Approved
0.6 Remote Similarity NPD8336 Approved
0.5984 Remote Similarity NPD5141 Approved

Structure

External Identifiers

PubChem CID   71660037
ChEMBL   CHEMBL2385207
ZINC  

Physicochemical Properties

Molecular Weight:  666.40
ALogP:  -1.8528
MLogP:  4.21
XLogP:  4.116
# Rotatable Bonds:  19
Polar Surface Area:  197.37
# H-Bond Aceptor:  11
# H-Bond Donor:  8
# Rings:  6
# Heavy Atoms:  47

Download Data

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