Natural Product: NPC37038

Natural Product ID:  NPC37038
Common Name:   Olean-12-En-4-Hydroxy-3,28-Dioic Acid
IUPAC Name:   (1R,2R,4aR,4bS,6aS,10aS,12aR)-1-(2-carboxyethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid
Synonyms:  
Molecular Formula:   C30H48O5
Standard InCHIKey:  HBMBVLYBFSJKDN-FUAOEXFOSA-N
Standard InCHI:  InChI=1S/C30H48O5/c1-25(2)14-16-30(24(33)34)17-15-28(6)19(20(30)18-25)8-9-22-27(5,12-11-23(31)32)21(26(3,4)35)10-13-29(22,28)7/h8,20-22,35H,9-18H2,1-7H3,(H,31,32)(H,33,34)/t20-,21-,22+,27-,28+,29+,30-/m0/s1
Canonical SMILES:  OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1CC(C)(C)CC2)C(=O)O)C)C(O)(C)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
NPO7123 Aria intermedia Species Rosaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens Inhibition = -4.12 % 20964318

  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 NPC37038 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
0.9865 High Similarity NPC231431
0.973 High Similarity NPC280654
0.973 High Similarity NPC260385
0.973 High Similarity NPC110094
0.9605 High Similarity NPC142244
0.96 High Similarity NPC199595
0.9595 High Similarity NPC107039
0.9595 High Similarity NPC471899
0.9595 High Similarity NPC471897
0.9487 High Similarity NPC156981
0.9474 High Similarity NPC104545
0.9459 High Similarity NPC89294
0.9351 High Similarity NPC471898
0.9351 High Similarity NPC274050
0.9351 High Similarity NPC263272
0.9351 High Similarity NPC162632
0.9351 High Similarity NPC221647
0.9351 High Similarity NPC267691
0.9342 High Similarity NPC16394
0.925 High Similarity NPC324063
0.9241 High Similarity NPC96095
0.9231 High Similarity NPC251779
0.9231 High Similarity NPC69101
0.9221 High Similarity NPC477057
0.9211 High Similarity NPC321514
0.9114 High Similarity NPC70834
0.9114 High Similarity NPC200752
0.9103 High Similarity NPC278459
0.9067 High Similarity NPC279666
0.9067 High Similarity NPC192540
0.8961 High Similarity NPC179028
0.8947 High Similarity NPC69143
0.8933 High Similarity NPC476046
0.8933 High Similarity NPC241854
0.8933 High Similarity NPC103958
0.8933 High Similarity NPC251970
0.8933 High Similarity NPC283908
0.8933 High Similarity NPC183503
0.8933 High Similarity NPC161923
0.8919 High Similarity NPC160817
0.8902 High Similarity NPC173089
0.8902 High Similarity NPC158141
0.8889 High Similarity NPC474537
0.8861 High Similarity NPC147066
0.8861 High Similarity NPC327002
0.8831 High Similarity NPC165711
0.88 High Similarity NPC36310
0.8795 High Similarity NPC474511
0.8795 High Similarity NPC182797
0.8795 High Similarity NPC52169
0.8795 High Similarity NPC474474
0.8795 High Similarity NPC1753
0.878 High Similarity NPC73038
0.8765 High Similarity NPC477289
0.8734 High Similarity NPC267517
0.8701 High Similarity NPC180886
0.8701 High Similarity NPC309399
0.869 High Similarity NPC474700
0.869 High Similarity NPC274330
0.869 High Similarity NPC127689
0.869 High Similarity NPC477973
0.869 High Similarity NPC270768
0.869 High Similarity NPC61543
0.869 High Similarity NPC234346
0.869 High Similarity NPC293048
0.869 High Similarity NPC198664
0.869 High Similarity NPC64872
0.869 High Similarity NPC130520
0.869 High Similarity NPC225585
0.869 High Similarity NPC281524
0.869 High Similarity NPC263393
0.869 High Similarity NPC25906
0.869 High Similarity NPC59263
0.869 High Similarity NPC290972
0.869 High Similarity NPC143232
0.869 High Similarity NPC121798
0.8684 High Similarity NPC255168
0.8675 High Similarity NPC130577
0.8675 High Similarity NPC18064
0.8675 High Similarity NPC102683
0.8675 High Similarity NPC242468
0.8675 High Similarity NPC88716
0.8675 High Similarity NPC98442
0.8675 High Similarity NPC51700
0.8675 High Similarity NPC136948
0.8675 High Similarity NPC171203
0.8675 High Similarity NPC142415
0.8675 High Similarity NPC71507
0.8675 High Similarity NPC293564
0.8675 High Similarity NPC68160
0.8675 High Similarity NPC307426
0.8642 High Similarity NPC167103
0.8642 High Similarity NPC477373
0.8625 High Similarity NPC38350
0.8625 High Similarity NPC201912
0.8625 High Similarity NPC3915
0.8608 High Similarity NPC477371
0.8608 High Similarity NPC215843
0.8608 High Similarity NPC327674
0.8605 High Similarity NPC118519
0.8605 High Similarity NPC202728
0.8605 High Similarity NPC158059
0.8605 High Similarity NPC118490
0.8605 High Similarity NPC275809
0.859 High Similarity NPC66105
0.8588 High Similarity NPC290614
0.8588 High Similarity NPC470589
0.8588 High Similarity NPC291028
0.8588 High Similarity NPC113989
0.8588 High Similarity NPC210037
0.8588 High Similarity NPC227467
0.8588 High Similarity NPC198818
0.8588 High Similarity NPC474728
0.8588 High Similarity NPC111110
0.8588 High Similarity NPC273621
0.8588 High Similarity NPC477872
0.8588 High Similarity NPC120840
0.8588 High Similarity NPC46441
0.8588 High Similarity NPC7260
0.8588 High Similarity NPC126369
0.8588 High Similarity NPC193750
0.8588 High Similarity NPC130278
0.8588 High Similarity NPC18872
0.8588 High Similarity NPC120968
0.8571 High Similarity NPC181225
0.8571 High Similarity NPC470629
0.8571 High Similarity NPC40552
0.8571 High Similarity NPC290690
0.8571 High Similarity NPC473242
0.8571 High Similarity NPC476844
0.8571 High Similarity NPC17733
0.8571 High Similarity NPC246708
0.8571 High Similarity NPC201027
0.8571 High Similarity NPC474512
0.8554 High Similarity NPC72638
0.8554 High Similarity NPC262085
0.8519 High Similarity NPC310989
0.8519 High Similarity NPC133391
0.8519 High Similarity NPC320514
0.8519 High Similarity NPC260956
0.8514 High Similarity NPC290445
0.8514 High Similarity NPC36616
0.8506 High Similarity NPC6818
0.8506 High Similarity NPC148964
0.8506 High Similarity NPC191412
0.8506 High Similarity NPC114159
0.8488 Intermediate Similarity NPC105189
0.8488 Intermediate Similarity NPC233455
0.8488 Intermediate Similarity NPC158030
0.8488 Intermediate Similarity NPC285184
0.8488 Intermediate Similarity NPC288833
0.8488 Intermediate Similarity NPC25299
0.8488 Intermediate Similarity NPC470590
0.8488 Intermediate Similarity NPC471588
0.8488 Intermediate Similarity NPC71074
0.8488 Intermediate Similarity NPC306541
0.8488 Intermediate Similarity NPC84319
0.8488 Intermediate Similarity NPC145067
0.8488 Intermediate Similarity NPC300351
0.8488 Intermediate Similarity NPC77099
0.8488 Intermediate Similarity NPC60755
0.8488 Intermediate Similarity NPC52021
0.8488 Intermediate Similarity NPC966
0.8488 Intermediate Similarity NPC65120
0.8488 Intermediate Similarity NPC230064
0.8488 Intermediate Similarity NPC4036
0.8488 Intermediate Similarity NPC235884
0.8488 Intermediate Similarity NPC474525
0.8488 Intermediate Similarity NPC155120
0.8488 Intermediate Similarity NPC472149
0.8488 Intermediate Similarity NPC324341
0.8488 Intermediate Similarity NPC187722
0.8488 Intermediate Similarity NPC38754
0.8488 Intermediate Similarity NPC228784
0.8488 Intermediate Similarity NPC282616
0.8488 Intermediate Similarity NPC6255
0.8481 Intermediate Similarity NPC74410
0.8471 Intermediate Similarity NPC161751
0.8471 Intermediate Similarity NPC262043
0.8471 Intermediate Similarity NPC95246
0.8471 Intermediate Similarity NPC474972
0.8471 Intermediate Similarity NPC470588
0.8471 Intermediate Similarity NPC30522
0.8471 Intermediate Similarity NPC112454
0.8462 Intermediate Similarity NPC104806
0.8462 Intermediate Similarity NPC246445
0.8452 Intermediate Similarity NPC476409
0.8452 Intermediate Similarity NPC96496
0.8442 Intermediate Similarity NPC237591
0.8442 Intermediate Similarity NPC301065
0.8442 Intermediate Similarity NPC18819
0.8442 Intermediate Similarity NPC46610
0.8442 Intermediate Similarity NPC166797
0.8442 Intermediate Similarity NPC3753
0.8434 Intermediate Similarity NPC29447
0.8434 Intermediate Similarity NPC269638
0.8415 Intermediate Similarity NPC83569
0.8415 Intermediate Similarity NPC477852
0.8415 Intermediate Similarity NPC105803
0.8415 Intermediate Similarity NPC53733

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC37038 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
0.8488 Intermediate Similarity NPD7515 Phase 2
0.8471 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.8295 Intermediate Similarity NPD7748 Approved
0.8072 Intermediate Similarity NPD4221 Approved
0.8072 Intermediate Similarity NPD4223 Phase 3
0.8049 Intermediate Similarity NPD4695 Discontinued
0.8022 Intermediate Similarity NPD7902 Approved
0.8 Intermediate Similarity NPD5329 Approved
0.7978 Intermediate Similarity NPD6399 Phase 3
0.7931 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7912 Intermediate Similarity NPD7614 Phase 1
0.7907 Intermediate Similarity NPD6098 Approved
0.7882 Intermediate Similarity NPD4786 Approved
0.7882 Intermediate Similarity NPD4197 Approved
0.7865 Intermediate Similarity NPD5284 Approved
0.7865 Intermediate Similarity NPD5281 Approved
0.7857 Intermediate Similarity NPD3667 Approved
0.7841 Intermediate Similarity NPD6673 Approved
0.7841 Intermediate Similarity NPD6080 Approved
0.7841 Intermediate Similarity NPD6904 Approved
0.7826 Intermediate Similarity NPD6083 Phase 2
0.7826 Intermediate Similarity NPD6084 Phase 2
0.7816 Intermediate Similarity NPD3573 Approved
0.7791 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7727 Intermediate Similarity NPD5737 Approved
0.7727 Intermediate Similarity NPD6672 Approved
0.7701 Intermediate Similarity NPD4519 Discontinued
0.7701 Intermediate Similarity NPD7334 Approved
0.7701 Intermediate Similarity NPD4623 Approved
0.7701 Intermediate Similarity NPD4690 Approved
0.7701 Intermediate Similarity NPD7521 Approved
0.7701 Intermediate Similarity NPD6409 Approved
0.7701 Intermediate Similarity NPD4689 Approved
0.7701 Intermediate Similarity NPD5205 Approved
0.7701 Intermediate Similarity NPD5330 Approved
0.7701 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7701 Intermediate Similarity NPD7146 Approved
0.7701 Intermediate Similarity NPD4688 Approved
0.7701 Intermediate Similarity NPD4138 Approved
0.7701 Intermediate Similarity NPD4693 Phase 3
0.7701 Intermediate Similarity NPD6684 Approved
0.7692 Intermediate Similarity NPD7900 Approved
0.7692 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7674 Intermediate Similarity NPD3665 Phase 1
0.7674 Intermediate Similarity NPD3666 Approved
0.7674 Intermediate Similarity NPD3133 Approved
0.764 Intermediate Similarity NPD4753 Phase 2
0.7609 Intermediate Similarity NPD5695 Phase 3
0.759 Intermediate Similarity NPD3617 Approved
0.7553 Intermediate Similarity NPD5696 Approved
0.7528 Intermediate Similarity NPD6903 Approved
0.7528 Intermediate Similarity NPD5208 Approved
0.75 Intermediate Similarity NPD4243 Approved
0.75 Intermediate Similarity NPD5690 Phase 2
0.75 Intermediate Similarity NPD5280 Approved
0.75 Intermediate Similarity NPD4694 Approved
0.75 Intermediate Similarity NPD3618 Phase 1
0.7473 Intermediate Similarity NPD5693 Phase 1
0.7473 Intermediate Similarity NPD8035 Phase 2
0.7473 Intermediate Similarity NPD6050 Approved
0.7473 Intermediate Similarity NPD8034 Phase 2
0.7471 Intermediate Similarity NPD3668 Phase 3
0.7444 Intermediate Similarity NPD5328 Approved
0.7419 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7363 Intermediate Similarity NPD5692 Phase 3
0.7356 Intermediate Similarity NPD4788 Approved
0.734 Intermediate Similarity NPD7732 Phase 3
0.7326 Intermediate Similarity NPD4139 Approved
0.7326 Intermediate Similarity NPD4692 Approved
0.7317 Intermediate Similarity NPD4785 Approved
0.7317 Intermediate Similarity NPD4784 Approved
0.7308 Intermediate Similarity NPD4224 Phase 2
0.7294 Intermediate Similarity NPD4195 Approved
0.7294 Intermediate Similarity NPD7645 Phase 2
0.7284 Intermediate Similarity NPD6081 Approved
0.7283 Intermediate Similarity NPD6079 Approved
0.7283 Intermediate Similarity NPD5694 Approved
0.7283 Intermediate Similarity NPD6411 Approved
0.7273 Intermediate Similarity NPD7128 Approved
0.7273 Intermediate Similarity NPD6675 Approved
0.7273 Intermediate Similarity NPD6402 Approved
0.7273 Intermediate Similarity NPD5739 Approved
0.725 Intermediate Similarity NPD4137 Phase 3
0.7241 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7234 Intermediate Similarity NPD4629 Approved
0.7234 Intermediate Similarity NPD5210 Approved
0.7209 Intermediate Similarity NPD7525 Registered
0.7204 Intermediate Similarity NPD4202 Approved
0.7188 Intermediate Similarity NPD7638 Approved
0.7174 Intermediate Similarity NPD5207 Approved
0.716 Intermediate Similarity NPD4691 Approved
0.716 Intermediate Similarity NPD4747 Approved
0.7129 Intermediate Similarity NPD6881 Approved
0.7129 Intermediate Similarity NPD7320 Approved
0.7129 Intermediate Similarity NPD6899 Approved
0.7128 Intermediate Similarity NPD6001 Approved
0.7125 Intermediate Similarity NPD3621 Clinical (unspecified phase)
0.7113 Intermediate Similarity NPD7640 Approved
0.7113 Intermediate Similarity NPD7639 Approved
0.7111 Intermediate Similarity NPD5279 Phase 3
0.7089 Intermediate Similarity NPD7331 Phase 2
0.7083 Intermediate Similarity NPD4755 Approved
0.7065 Intermediate Similarity NPD6101 Approved
0.7065 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD6373 Approved
0.7059 Intermediate Similarity NPD6372 Approved
0.703 Intermediate Similarity NPD5697 Approved
0.703 Intermediate Similarity NPD5701 Approved
0.7024 Intermediate Similarity NPD5275 Approved
0.7024 Intermediate Similarity NPD7339 Approved
0.7024 Intermediate Similarity NPD6942 Approved
0.7024 Intermediate Similarity NPD4190 Phase 3
0.699 Remote Similarity NPD7290 Approved
0.699 Remote Similarity NPD6883 Approved
0.699 Remote Similarity NPD7102 Approved
0.6989 Remote Similarity NPD4096 Approved
0.6979 Remote Similarity NPD5222 Approved
0.6979 Remote Similarity NPD5221 Approved
0.6979 Remote Similarity NPD4697 Phase 3
0.6979 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6962 Remote Similarity NPD7341 Phase 2
0.6961 Remote Similarity NPD6011 Approved
0.6941 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6941 Remote Similarity NPD6117 Approved
0.6939 Remote Similarity NPD5286 Approved
0.6939 Remote Similarity NPD4700 Approved
0.6939 Remote Similarity NPD4696 Approved
0.6939 Remote Similarity NPD6404 Discontinued
0.6939 Remote Similarity NPD5285 Approved
0.6923 Remote Similarity NPD8130 Phase 1
0.6923 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6923 Remote Similarity NPD6649 Approved
0.6923 Remote Similarity NPD6869 Approved
0.6923 Remote Similarity NPD6847 Approved
0.6923 Remote Similarity NPD6617 Approved
0.6923 Remote Similarity NPD6650 Approved
0.6914 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6914 Remote Similarity NPD5360 Phase 3
0.6907 Remote Similarity NPD5173 Approved
0.6905 Remote Similarity NPD5733 Approved
0.6905 Remote Similarity NPD4058 Approved
0.6905 Remote Similarity NPD6113 Clinical (unspecified phase)
0.69 Remote Similarity NPD6052 Approved
0.6893 Remote Similarity NPD6014 Approved
0.6893 Remote Similarity NPD6013 Approved
0.6893 Remote Similarity NPD6012 Approved
0.6882 Remote Similarity NPD6051 Approved
0.6875 Remote Similarity NPD5654 Approved
0.6869 Remote Similarity NPD5223 Approved
0.6863 Remote Similarity NPD6412 Phase 2
0.686 Remote Similarity NPD6116 Phase 1
0.6857 Remote Similarity NPD6882 Approved
0.6857 Remote Similarity NPD8297 Approved
0.6842 Remote Similarity NPD5133 Approved
0.68 Remote Similarity NPD5091 Approved
0.68 Remote Similarity NPD5225 Approved
0.68 Remote Similarity NPD5226 Approved
0.68 Remote Similarity NPD5224 Approved
0.68 Remote Similarity NPD4633 Approved
0.68 Remote Similarity NPD5211 Phase 2
0.6782 Remote Similarity NPD6114 Approved
0.6782 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6782 Remote Similarity NPD6118 Approved
0.6782 Remote Similarity NPD6697 Approved
0.6782 Remote Similarity NPD6115 Approved
0.6774 Remote Similarity NPD4518 Approved
0.6759 Remote Similarity NPD7115 Discovery
0.6742 Remote Similarity NPD8028 Phase 2
0.6735 Remote Similarity NPD5959 Approved
0.6733 Remote Similarity NPD5175 Approved
0.6733 Remote Similarity NPD5174 Approved
0.6733 Remote Similarity NPD4754 Approved
0.6706 Remote Similarity NPD6926 Approved
0.6706 Remote Similarity NPD6924 Approved
0.6706 Remote Similarity NPD4687 Approved
0.6699 Remote Similarity NPD6614 Approved
0.6667 Remote Similarity NPD5141 Approved
0.6667 Remote Similarity NPD5778 Approved
0.6667 Remote Similarity NPD5276 Approved
0.6667 Remote Similarity NPD5779 Approved
0.6636 Remote Similarity NPD4632 Approved
0.6635 Remote Similarity NPD6686 Approved
0.6628 Remote Similarity NPD3702 Approved
0.6628 Remote Similarity NPD8039 Approved
0.6602 Remote Similarity NPD4768 Approved
0.6602 Remote Similarity NPD4767 Approved
0.6602 Remote Similarity NPD6008 Approved
0.6571 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6556 Remote Similarity NPD5369 Approved
0.6552 Remote Similarity NPD6933 Approved
0.6548 Remote Similarity NPD4245 Approved
0.6548 Remote Similarity NPD4244 Approved
0.6548 Remote Similarity NPD4789 Approved
0.6545 Remote Similarity NPD6335 Approved
0.6533 Remote Similarity NPD3194 Approved
0.6533 Remote Similarity NPD4266 Approved
0.6533 Remote Similarity NPD3196 Approved
0.6533 Remote Similarity NPD3195 Phase 2
0.6514 Remote Similarity NPD6274 Approved
0.6514 Remote Similarity NPD6868 Approved

Structure

External Identifiers

PubChem CID   53322486
ChEMBL   CHEMBL1631522
ZINC  

Physicochemical Properties

Molecular Weight:  488.35
ALogP:  2.0397
MLogP:  4.21
XLogP:  7.812
# Rotatable Bonds:  15
Polar Surface Area:  94.83
# H-Bond Aceptor:  5
# H-Bond Donor:  3
# Rings:  4
# Heavy Atoms:  35

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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