Natural Product: NPC11035

Natural Product ID:  NPC11035
Common Name:   3Alpha-Hydroxylup-20(29)-Ene-23,28-Dioic Acid 28-O-[Beta-Dglucopyranosyl-(1-6)-Beta-D-Glucopyranosyl]Ester
IUPAC Name:   (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
Synonyms:  
Molecular Formula:   C42H66O15
Standard InCHIKey:  AMGIUVYDOOBQHI-JRAIBMKISA-N
Standard InCHI:  InChI=1S/C42H66O15/c1-19(2)20-9-14-42(37(53)57-35-33(50)31(48)29(46)23(56-35)18-54-34-32(49)30(47)28(45)22(17-43)55-34)16-15-39(4)21(27(20)42)7-8-24-38(3)12-11-26(44)41(6,36(51)52)25(38)10-13-40(24,39)5/h20-35,43-50H,1,7-18H2,2-6H3,(H,51,52)/t20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31-,32+,33+,34+,35-,38+,39+,40+,41-,42-/m0/s1
Canonical SMILES:  OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CC[C@H]([C@@]5(C)C(=O)O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[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
NPO29834 Acanthopanax koreanum NA NA NA steamed leaves PMID[20932756]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Inhibition < 50 % 19456120

  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 NPC11035 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
0.9808 High Similarity NPC146563
0.9804 High Similarity NPC51947
0.9804 High Similarity NPC473844
0.9712 High Similarity NPC470543
0.9706 High Similarity NPC88744
0.9623 High Similarity NPC469820
0.9623 High Similarity NPC469823
0.9623 High Similarity NPC137414
0.9615 High Similarity NPC275668
0.9615 High Similarity NPC240734
0.9615 High Similarity NPC91838
0.9615 High Similarity NPC1876
0.9615 High Similarity NPC204392
0.9612 High Similarity NPC240125
0.9612 High Similarity NPC91583
0.9528 High Similarity NPC54395
0.9444 High Similarity NPC469822
0.9429 High Similarity NPC272242
0.9352 High Similarity NPC156651
0.9346 High Similarity NPC469821
0.934 High Similarity NPC243572
0.9252 High Similarity NPC102619
0.9252 High Similarity NPC73986
0.9231 High Similarity NPC287269
0.9216 High Similarity NPC94919
0.9189 High Similarity NPC470478
0.9159 High Similarity NPC1046
0.9159 High Similarity NPC80843
0.9143 High Similarity NPC224414
0.9074 High Similarity NPC475208
0.9074 High Similarity NPC238935
0.9065 High Similarity NPC31839
0.9065 High Similarity NPC274833
0.9038 High Similarity NPC469827
0.8991 High Similarity NPC475486
0.8991 High Similarity NPC164389
0.8981 High Similarity NPC233003
0.8981 High Similarity NPC207845
0.8981 High Similarity NPC48249
0.8981 High Similarity NPC472719
0.8972 High Similarity NPC475296
0.8972 High Similarity NPC270667
0.8972 High Similarity NPC29069
0.8972 High Similarity NPC56713
0.8972 High Similarity NPC164194
0.8972 High Similarity NPC242611
0.8972 High Similarity NPC174679
0.8972 High Similarity NPC279554
0.8972 High Similarity NPC106760
0.8972 High Similarity NPC90856
0.8972 High Similarity NPC59804
0.8972 High Similarity NPC474589
0.8972 High Similarity NPC136877
0.8972 High Similarity NPC127056
0.8919 High Similarity NPC232237
0.8919 High Similarity NPC105800
0.8919 High Similarity NPC239293
0.8909 High Similarity NPC305267
0.8909 High Similarity NPC51465
0.8909 High Similarity NPC288205
0.8909 High Similarity NPC476992
0.8909 High Similarity NPC291903
0.8909 High Similarity NPC75287
0.8909 High Similarity NPC37134
0.8909 High Similarity NPC26626
0.8899 High Similarity NPC251309
0.8889 High Similarity NPC263827
0.8889 High Similarity NPC179434
0.8889 High Similarity NPC108748
0.8889 High Similarity NPC297208
0.8889 High Similarity NPC211798
0.8889 High Similarity NPC285410
0.8889 High Similarity NPC164419
0.8889 High Similarity NPC250481
0.8889 High Similarity NPC30397
0.8889 High Similarity NPC473481
0.8889 High Similarity NPC235841
0.8879 High Similarity NPC204407
0.8879 High Similarity NPC237503
0.8879 High Similarity NPC57362
0.8879 High Similarity NPC167383
0.8879 High Similarity NPC306746
0.8879 High Similarity NPC8431
0.887 High Similarity NPC273962
0.8868 High Similarity NPC234160
0.8839 High Similarity NPC207738
0.8829 High Similarity NPC309223
0.8829 High Similarity NPC323359
0.8829 High Similarity NPC473452
0.8829 High Similarity NPC8524
0.8829 High Similarity NPC85154
0.8829 High Similarity NPC220160
0.8829 High Similarity NPC33012
0.8829 High Similarity NPC69811
0.8829 High Similarity NPC123522
0.8829 High Similarity NPC104137
0.8829 High Similarity NPC475514
0.8829 High Similarity NPC191827
0.8829 High Similarity NPC286457
0.8829 High Similarity NPC475209
0.8829 High Similarity NPC470876
0.8829 High Similarity NPC102505
0.8829 High Similarity NPC473824
0.8829 High Similarity NPC475119
0.8829 High Similarity NPC300419
0.8818 High Similarity NPC473882
0.8807 High Similarity NPC473383
0.8807 High Similarity NPC128925
0.8807 High Similarity NPC109079
0.8807 High Similarity NPC256798
0.8807 High Similarity NPC10320
0.8807 High Similarity NPC100383
0.8807 High Similarity NPC276093
0.8807 High Similarity NPC324875
0.8807 High Similarity NPC104071
0.8807 High Similarity NPC139894
0.8807 High Similarity NPC139044
0.8807 High Similarity NPC475516
0.8807 High Similarity NPC102439
0.8807 High Similarity NPC292677
0.8807 High Similarity NPC471383
0.8807 High Similarity NPC475504
0.8807 High Similarity NPC101744
0.8807 High Similarity NPC79718
0.8807 High Similarity NPC469946
0.8807 High Similarity NPC473373
0.8807 High Similarity NPC104400
0.8807 High Similarity NPC257468
0.8796 High Similarity NPC75747
0.8796 High Similarity NPC476882
0.8796 High Similarity NPC476883
0.8796 High Similarity NPC102914
0.8796 High Similarity NPC476881
0.8796 High Similarity NPC68419
0.8796 High Similarity NPC129340
0.8796 High Similarity NPC7870
0.8796 High Similarity NPC269095
0.8796 High Similarity NPC108709
0.8796 High Similarity NPC110139
0.8796 High Similarity NPC476886
0.8796 High Similarity NPC274507
0.8796 High Similarity NPC476887
0.8796 High Similarity NPC199457
0.8796 High Similarity NPC78046
0.8796 High Similarity NPC476880
0.8796 High Similarity NPC476884
0.8796 High Similarity NPC476885
0.8785 High Similarity NPC284807
0.8785 High Similarity NPC472988
0.8785 High Similarity NPC28198
0.8785 High Similarity NPC177246
0.8785 High Similarity NPC476123
0.8785 High Similarity NPC469826
0.8785 High Similarity NPC195708
0.8785 High Similarity NPC38217
0.8761 High Similarity NPC110385
0.8761 High Similarity NPC267694
0.8761 High Similarity NPC37860
0.8761 High Similarity NPC153673
0.8761 High Similarity NPC473645
0.8761 High Similarity NPC144644
0.8761 High Similarity NPC142151
0.875 High Similarity NPC473459
0.875 High Similarity NPC237191
0.8739 High Similarity NPC88945
0.8739 High Similarity NPC472718
0.8727 High Similarity NPC96641
0.8727 High Similarity NPC166422
0.8727 High Similarity NPC323341
0.8727 High Similarity NPC258885
0.8727 High Similarity NPC134835
0.8727 High Similarity NPC133818
0.8727 High Similarity NPC475287
0.8727 High Similarity NPC475467
0.8727 High Similarity NPC192600
0.8727 High Similarity NPC473343
0.8727 High Similarity NPC241909
0.8727 High Similarity NPC295823
0.8727 High Similarity NPC150400
0.8727 High Similarity NPC155410
0.8727 High Similarity NPC114304
0.8727 High Similarity NPC124296
0.8727 High Similarity NPC204458
0.8727 High Similarity NPC219180
0.8727 High Similarity NPC189884
0.8727 High Similarity NPC163183
0.8727 High Similarity NPC151543
0.8727 High Similarity NPC174720
0.8727 High Similarity NPC46665
0.8727 High Similarity NPC47063
0.8727 High Similarity NPC473826
0.8727 High Similarity NPC251263
0.8727 High Similarity NPC114287
0.8727 High Similarity NPC73318
0.8727 High Similarity NPC309714
0.8727 High Similarity NPC138334
0.8716 High Similarity NPC191763
0.8716 High Similarity NPC477073
0.8704 High Similarity NPC43976
0.8704 High Similarity NPC51925

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC11035 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
0.8899 High Similarity NPD8133 Approved
0.8496 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.8376 Intermediate Similarity NPD8328 Phase 3
0.8198 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.8033 Intermediate Similarity NPD7319 Approved
0.8 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7981 Intermediate Similarity NPD8035 Phase 2
0.7981 Intermediate Similarity NPD8034 Phase 2
0.7966 Intermediate Similarity NPD8377 Approved
0.7966 Intermediate Similarity NPD8294 Approved
0.7934 Intermediate Similarity NPD7507 Approved
0.7899 Intermediate Similarity NPD8380 Approved
0.7899 Intermediate Similarity NPD8379 Approved
0.7899 Intermediate Similarity NPD8296 Approved
0.7899 Intermediate Similarity NPD8378 Approved
0.7899 Intermediate Similarity NPD8335 Approved
0.7899 Intermediate Similarity NPD8033 Approved
0.7857 Intermediate Similarity NPD6412 Phase 2
0.7805 Intermediate Similarity NPD7736 Approved
0.7745 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7647 Intermediate Similarity NPD7328 Approved
0.7647 Intermediate Similarity NPD7327 Approved
0.7632 Intermediate Similarity NPD6686 Approved
0.7583 Intermediate Similarity NPD7516 Approved
0.7581 Intermediate Similarity NPD8293 Discontinued
0.757 Intermediate Similarity NPD8171 Discontinued
0.7398 Intermediate Similarity NPD6370 Approved
0.7317 Intermediate Similarity NPD8517 Approved
0.7317 Intermediate Similarity NPD7503 Approved
0.7317 Intermediate Similarity NPD8515 Approved
0.7317 Intermediate Similarity NPD8513 Phase 3
0.7317 Intermediate Similarity NPD8516 Approved
0.728 Intermediate Similarity NPD7492 Approved
0.7236 Intermediate Similarity NPD6054 Approved
0.7236 Intermediate Similarity NPD6319 Approved
0.7236 Intermediate Similarity NPD6059 Approved
0.7222 Intermediate Similarity NPD6616 Approved
0.7182 Intermediate Similarity NPD7748 Approved
0.7179 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7165 Intermediate Similarity NPD7078 Approved
0.7143 Intermediate Similarity NPD7902 Approved
0.7083 Intermediate Similarity NPD8297 Approved
0.7083 Intermediate Similarity NPD6882 Approved
0.708 Intermediate Similarity NPD7638 Approved
0.7059 Intermediate Similarity NPD6697 Approved
0.7059 Intermediate Similarity NPD6114 Approved
0.7059 Intermediate Similarity NPD6115 Approved
0.7059 Intermediate Similarity NPD6118 Approved
0.7049 Intermediate Similarity NPD6940 Discontinued
0.704 Intermediate Similarity NPD6015 Approved
0.704 Intermediate Similarity NPD6016 Approved
0.7018 Intermediate Similarity NPD7640 Approved
0.7018 Intermediate Similarity NPD7639 Approved
0.7 Intermediate Similarity NPD7515 Phase 2
0.6992 Remote Similarity NPD7115 Discovery
0.6992 Remote Similarity NPD6009 Approved
0.6984 Remote Similarity NPD5988 Approved
0.6961 Remote Similarity NPD6116 Phase 1
0.6937 Remote Similarity NPD6399 Phase 3
0.6885 Remote Similarity NPD4632 Approved
0.6875 Remote Similarity NPD7900 Approved
0.6875 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6864 Remote Similarity NPD5739 Approved
0.6864 Remote Similarity NPD6675 Approved
0.6864 Remote Similarity NPD6402 Approved
0.6864 Remote Similarity NPD7128 Approved
0.6863 Remote Similarity NPD6117 Approved
0.6833 Remote Similarity NPD6373 Approved
0.6833 Remote Similarity NPD6372 Approved
0.6797 Remote Similarity NPD6067 Discontinued
0.675 Remote Similarity NPD6899 Approved
0.675 Remote Similarity NPD6881 Approved
0.675 Remote Similarity NPD7320 Approved
0.6721 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6721 Remote Similarity NPD8130 Phase 1
0.6721 Remote Similarity NPD6649 Approved
0.6721 Remote Similarity NPD6650 Approved
0.6718 Remote Similarity NPD6033 Approved
0.6694 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5697 Approved
0.6667 Remote Similarity NPD5701 Approved
0.6667 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6641 Remote Similarity NPD6921 Approved
0.6639 Remote Similarity NPD7102 Approved
0.6639 Remote Similarity NPD7290 Approved
0.6639 Remote Similarity NPD6883 Approved
0.6639 Remote Similarity NPD4634 Approved
0.661 Remote Similarity NPD7632 Discontinued
0.6604 Remote Similarity NPD6928 Phase 2
0.6585 Remote Similarity NPD6869 Approved
0.6585 Remote Similarity NPD6617 Approved
0.6585 Remote Similarity NPD6847 Approved
0.6574 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6574 Remote Similarity NPD3669 Approved
0.6557 Remote Similarity NPD6012 Approved
0.6557 Remote Similarity NPD6013 Approved
0.6557 Remote Similarity NPD6014 Approved
0.6552 Remote Similarity NPD6083 Phase 2
0.6552 Remote Similarity NPD6084 Phase 2
0.6538 Remote Similarity NPD7604 Phase 2
0.6518 Remote Similarity NPD5328 Approved
0.6515 Remote Similarity NPD8074 Phase 3
0.6514 Remote Similarity NPD4786 Approved
0.6512 Remote Similarity NPD5983 Phase 2
0.6504 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6496 Remote Similarity NPD4225 Approved
0.6475 Remote Similarity NPD6011 Approved
0.6466 Remote Similarity NPD8336 Approved
0.6466 Remote Similarity NPD8337 Approved
0.6452 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6449 Remote Similarity NPD7525 Registered
0.6446 Remote Similarity NPD6008 Approved
0.6439 Remote Similarity NPD6336 Discontinued
0.6429 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6422 Remote Similarity NPD4788 Approved
0.641 Remote Similarity NPD4755 Approved
0.6404 Remote Similarity NPD6079 Approved
0.6404 Remote Similarity NPD6411 Approved
0.6404 Remote Similarity NPD7637 Suspended
0.6397 Remote Similarity NPD8449 Approved
0.6396 Remote Similarity NPD3618 Phase 1
0.6389 Remote Similarity NPD7625 Phase 1
0.6389 Remote Similarity NPD1779 Approved
0.6389 Remote Similarity NPD1780 Approved
0.6355 Remote Similarity NPD7645 Phase 2
0.635 Remote Similarity NPD8450 Suspended
0.6348 Remote Similarity NPD4202 Approved
0.633 Remote Similarity NPD3667 Approved
0.6328 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6311 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6311 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6303 Remote Similarity NPD5285 Approved
0.6303 Remote Similarity NPD5286 Approved
0.6303 Remote Similarity NPD4700 Approved
0.6303 Remote Similarity NPD4696 Approved
0.6286 Remote Similarity NPD3703 Phase 2
0.6283 Remote Similarity NPD6672 Approved
0.6283 Remote Similarity NPD5737 Approved
0.6277 Remote Similarity NPD8338 Approved
0.6261 Remote Similarity NPD7983 Approved
0.626 Remote Similarity NPD5954 Clinical (unspecified phase)
0.625 Remote Similarity NPD6409 Approved
0.625 Remote Similarity NPD5330 Approved
0.625 Remote Similarity NPD7521 Approved
0.625 Remote Similarity NPD6684 Approved
0.625 Remote Similarity NPD5956 Approved
0.625 Remote Similarity NPD6274 Approved
0.625 Remote Similarity NPD7334 Approved
0.625 Remote Similarity NPD7146 Approved
0.6239 Remote Similarity NPD5695 Phase 3
0.6231 Remote Similarity NPD7101 Approved
0.6231 Remote Similarity NPD7100 Approved
0.6228 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6228 Remote Similarity NPD6101 Approved
0.6218 Remote Similarity NPD5696 Approved
0.6198 Remote Similarity NPD5224 Approved
0.6198 Remote Similarity NPD5211 Phase 2
0.6198 Remote Similarity NPD5226 Approved
0.6198 Remote Similarity NPD5225 Approved
0.6198 Remote Similarity NPD4633 Approved
0.6186 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6186 Remote Similarity NPD5222 Approved
0.6186 Remote Similarity NPD4697 Phase 3
0.6186 Remote Similarity NPD5221 Approved
0.6179 Remote Similarity NPD4768 Approved
0.6179 Remote Similarity NPD4767 Approved
0.6174 Remote Similarity NPD6698 Approved
0.6174 Remote Similarity NPD46 Approved
0.6154 Remote Similarity NPD6335 Approved
0.6148 Remote Similarity NPD5175 Approved
0.6148 Remote Similarity NPD5174 Approved
0.614 Remote Similarity NPD6903 Approved
0.6136 Remote Similarity NPD8274 Clinical (unspecified phase)
0.6136 Remote Similarity NPD6909 Approved
0.6136 Remote Similarity NPD6908 Approved
0.6134 Remote Similarity NPD5173 Approved
0.6132 Remote Similarity NPD3702 Approved
0.6124 Remote Similarity NPD6868 Approved
0.6117 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6117 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6117 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6116 Remote Similarity NPD5223 Approved
0.6116 Remote Similarity NPD1700 Approved
0.6102 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6098 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6098 Remote Similarity NPD5141 Approved
0.6098 Remote Similarity NPD4056 Clinical (unspecified phase)
0.609 Remote Similarity NPD8080 Discontinued
0.6087 Remote Similarity NPD4753 Phase 2
0.608 Remote Similarity NPD4729 Approved
0.608 Remote Similarity NPD4730 Approved
0.6077 Remote Similarity NPD6317 Approved
0.6071 Remote Similarity NPD3133 Approved
0.6071 Remote Similarity NPD3665 Phase 1
0.6071 Remote Similarity NPD3666 Approved
0.6068 Remote Similarity NPD5778 Approved
0.6068 Remote Similarity NPD5779 Approved
0.6066 Remote Similarity NPD8083 Approved
0.6066 Remote Similarity NPD8138 Approved
0.6066 Remote Similarity NPD8139 Approved

Structure

External Identifiers

PubChem CID   52941846
ChEMBL   CHEMBL1269323
ZINC  

Physicochemical Properties

Molecular Weight:  810.44
ALogP:  -2.1836
MLogP:  4.43
XLogP:  5.554
# Rotatable Bonds:  23
Polar Surface Area:  253.13
# H-Bond Aceptor:  15
# H-Bond Donor:  9
# Rings:  7
# Heavy Atoms:  57

Download Data

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