Natural Product: NPC190442

Natural Product ID:  NPC190442
Common Name:   Gypensapogenin B
IUPAC Name:  
Synonyms:   Gypensapogenin B
Molecular Formula:   C30H42O2
Standard InCHIKey:  NNUMQZNZQGQGCN-AGHUFMIKSA-N
Standard InCHI:  InChI=1S/C30H42O2/c1-17(2)20-15-18(16-24(20)31)19-11-13-29(5)21(19)7-8-23-27-22(12-14-30(23,29)6)28(3,4)26-10-9-25(27)32-26/h16,19,21,23,25-26H,7-15H2,1-6H3/t19-,21-,23-,25-,26+,29-,30-/m1/s1
Canonical SMILES:  CC(=C1CC(=CC1=O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CCC2=C1[C@H]1CC[C@H](O1)C2(C)C)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
NPO12934 Gynostemma pentaphyllum Species Cucurbitaceae Eukaryota PMID[22342101]
NPO4305 Pertusaria wulfenii Species Pertusariaceae Eukaryota UNPD*
NPO16506 Synotis alata Species Asteraceae Eukaryota UNPD*
NPO11990 Coleostephus myconis Species Asteraceae Eukaryota UNPD*
NPO12934 Gynostemma pentaphyllum Species Cucurbitaceae Eukaryota UNPD*
NPO918 Dahlia pinnata Species Asteraceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT81 Cell Line A549 Homo sapiens IC50 > 100000 nM 22342101
NPT2 Others Unspecified IC50 > 100000 nM 22342101
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens IC50 = 24500 nM 23177789

  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 NPC190442 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
0.9884 High Similarity NPC229976
0.9186 High Similarity NPC470051
0.9186 High Similarity NPC470050
0.8837 High Similarity NPC470046
0.8837 High Similarity NPC470047
0.8636 High Similarity NPC470048
0.8421 Intermediate Similarity NPC151488
0.8404 Intermediate Similarity NPC33473
0.837 Intermediate Similarity NPC469595
0.837 Intermediate Similarity NPC212679
0.837 Intermediate Similarity NPC273199
0.837 Intermediate Similarity NPC220454
0.8351 Intermediate Similarity NPC310981
0.8261 Intermediate Similarity NPC177141
0.8222 Intermediate Similarity NPC137493
0.8222 Intermediate Similarity NPC470223
0.8218 Intermediate Similarity NPC220155
0.8202 Intermediate Similarity NPC193198
0.8172 Intermediate Similarity NPC48010
0.8152 Intermediate Similarity NPC28227
0.8152 Intermediate Similarity NPC226863
0.8144 Intermediate Similarity NPC252295
0.8144 Intermediate Similarity NPC98868
0.8132 Intermediate Similarity NPC474733
0.8132 Intermediate Similarity NPC220478
0.8132 Intermediate Similarity NPC145879
0.8132 Intermediate Similarity NPC474778
0.8132 Intermediate Similarity NPC195640
0.8132 Intermediate Similarity NPC474732
0.8132 Intermediate Similarity NPC31564
0.8111 Intermediate Similarity NPC473246
0.8111 Intermediate Similarity NPC100391
0.8111 Intermediate Similarity NPC475100
0.8111 Intermediate Similarity NPC214043
0.8111 Intermediate Similarity NPC85774
0.81 Intermediate Similarity NPC294259
0.81 Intermediate Similarity NPC189616
0.8065 Intermediate Similarity NPC473999
0.8065 Intermediate Similarity NPC309603
0.8046 Intermediate Similarity NPC469996
0.8043 Intermediate Similarity NPC58063
0.8043 Intermediate Similarity NPC475740
0.8022 Intermediate Similarity NPC469948
0.8022 Intermediate Similarity NPC471224
0.8022 Intermediate Similarity NPC474083
0.8022 Intermediate Similarity NPC189311
0.8022 Intermediate Similarity NPC323765
0.8021 Intermediate Similarity NPC281134
0.802 Intermediate Similarity NPC127790
0.8 Intermediate Similarity NPC474736
0.8 Intermediate Similarity NPC475657
0.8 Intermediate Similarity NPC168575
0.8 Intermediate Similarity NPC22611
0.7979 Intermediate Similarity NPC306168
0.7979 Intermediate Similarity NPC49946
0.7979 Intermediate Similarity NPC469372
0.7959 Intermediate Similarity NPC176845
0.7957 Intermediate Similarity NPC478260
0.7957 Intermediate Similarity NPC471722
0.7957 Intermediate Similarity NPC478259
0.7957 Intermediate Similarity NPC215831
0.7957 Intermediate Similarity NPC478261
0.7941 Intermediate Similarity NPC91034
0.7938 Intermediate Similarity NPC307164
0.7938 Intermediate Similarity NPC322063
0.7938 Intermediate Similarity NPC112654
0.7935 Intermediate Similarity NPC118648
0.7935 Intermediate Similarity NPC222613
0.7935 Intermediate Similarity NPC475022
0.7935 Intermediate Similarity NPC264127
0.7917 Intermediate Similarity NPC56525
0.7912 Intermediate Similarity NPC59453
0.7912 Intermediate Similarity NPC221758
0.79 Intermediate Similarity NPC475320
0.7895 Intermediate Similarity NPC475806
0.7895 Intermediate Similarity NPC473998
0.7895 Intermediate Similarity NPC218301
0.7889 Intermediate Similarity NPC327969
0.7889 Intermediate Similarity NPC321289
0.7879 Intermediate Similarity NPC470906
0.7879 Intermediate Similarity NPC201406
0.7872 Intermediate Similarity NPC474844
0.7872 Intermediate Similarity NPC285982
0.7872 Intermediate Similarity NPC186688
0.7872 Intermediate Similarity NPC31985
0.7872 Intermediate Similarity NPC284561
0.7872 Intermediate Similarity NPC26959
0.7872 Intermediate Similarity NPC268406
0.7872 Intermediate Similarity NPC1015
0.7872 Intermediate Similarity NPC288699
0.7872 Intermediate Similarity NPC73995
0.7865 Intermediate Similarity NPC195424
0.7857 Intermediate Similarity NPC292133
0.7857 Intermediate Similarity NPC476253
0.7857 Intermediate Similarity NPC110937
0.7857 Intermediate Similarity NPC475894
0.7857 Intermediate Similarity NPC187159
0.7857 Intermediate Similarity NPC202705
0.7849 Intermediate Similarity NPC167877
0.7843 Intermediate Similarity NPC60681
0.7841 Intermediate Similarity NPC470052
0.7835 Intermediate Similarity NPC472932
0.7826 Intermediate Similarity NPC476678
0.7822 Intermediate Similarity NPC36688
0.7812 Intermediate Similarity NPC37816
0.7812 Intermediate Similarity NPC69454
0.7812 Intermediate Similarity NPC475700
0.7812 Intermediate Similarity NPC472930
0.78 Intermediate Similarity NPC99411
0.78 Intermediate Similarity NPC194028
0.78 Intermediate Similarity NPC168319
0.7789 Intermediate Similarity NPC152467
0.7789 Intermediate Similarity NPC8062
0.7789 Intermediate Similarity NPC69622
0.7789 Intermediate Similarity NPC126993
0.7767 Intermediate Similarity NPC475294
0.7766 Intermediate Similarity NPC97884
0.7766 Intermediate Similarity NPC472220
0.7766 Intermediate Similarity NPC477128
0.7757 Intermediate Similarity NPC474181
0.7755 Intermediate Similarity NPC328371
0.7755 Intermediate Similarity NPC78473
0.7753 Intermediate Similarity NPC476177
0.7742 Intermediate Similarity NPC72133
0.7742 Intermediate Similarity NPC51014
0.7742 Intermediate Similarity NPC469994
0.7732 Intermediate Similarity NPC477130
0.7732 Intermediate Similarity NPC471720
0.7732 Intermediate Similarity NPC477129
0.7732 Intermediate Similarity NPC53685
0.7732 Intermediate Similarity NPC8993
0.7723 Intermediate Similarity NPC185530
0.7717 Intermediate Similarity NPC227064
0.7717 Intermediate Similarity NPC321187
0.7717 Intermediate Similarity NPC472265
0.7717 Intermediate Similarity NPC161423
0.7717 Intermediate Similarity NPC30486
0.7717 Intermediate Similarity NPC82902
0.7717 Intermediate Similarity NPC329043
0.7717 Intermediate Similarity NPC320801
0.7717 Intermediate Similarity NPC237712
0.7717 Intermediate Similarity NPC58841
0.7714 Intermediate Similarity NPC29133
0.7714 Intermediate Similarity NPC37116
0.7714 Intermediate Similarity NPC473627
0.7708 Intermediate Similarity NPC233116
0.7708 Intermediate Similarity NPC49420
0.7708 Intermediate Similarity NPC63748
0.77 Intermediate Similarity NPC476303
0.7692 Intermediate Similarity NPC178676
0.7692 Intermediate Similarity NPC100297
0.7692 Intermediate Similarity NPC328351
0.7692 Intermediate Similarity NPC177064
0.7692 Intermediate Similarity NPC186276
0.7692 Intermediate Similarity NPC151519
0.7684 Intermediate Similarity NPC119416
0.7684 Intermediate Similarity NPC86319
0.7684 Intermediate Similarity NPC275740
0.7684 Intermediate Similarity NPC477943
0.7684 Intermediate Similarity NPC5509
0.7684 Intermediate Similarity NPC2983
0.7677 Intermediate Similarity NPC126815
0.7677 Intermediate Similarity NPC253826
0.7677 Intermediate Similarity NPC291634
0.7667 Intermediate Similarity NPC2482
0.766 Intermediate Similarity NPC136548
0.766 Intermediate Similarity NPC93778
0.766 Intermediate Similarity NPC317590
0.766 Intermediate Similarity NPC312561
0.766 Intermediate Similarity NPC38885
0.7653 Intermediate Similarity NPC280877
0.7653 Intermediate Similarity NPC469995
0.7653 Intermediate Similarity NPC318282
0.7653 Intermediate Similarity NPC174948
0.7653 Intermediate Similarity NPC171395
0.7653 Intermediate Similarity NPC259286
0.7653 Intermediate Similarity NPC271195
0.7653 Intermediate Similarity NPC173875
0.7647 Intermediate Similarity NPC112009
0.7647 Intermediate Similarity NPC180204
0.7647 Intermediate Similarity NPC26478
0.7647 Intermediate Similarity NPC470954
0.7647 Intermediate Similarity NPC176883
0.7647 Intermediate Similarity NPC476237
0.7642 Intermediate Similarity NPC474315
0.7642 Intermediate Similarity NPC470961
0.7634 Intermediate Similarity NPC474218
0.7634 Intermediate Similarity NPC470574
0.7634 Intermediate Similarity NPC179006
0.7634 Intermediate Similarity NPC110405
0.7634 Intermediate Similarity NPC177932
0.7634 Intermediate Similarity NPC474853
0.7629 Intermediate Similarity NPC250575
0.7629 Intermediate Similarity NPC79117
0.7629 Intermediate Similarity NPC109305
0.7629 Intermediate Similarity NPC472942
0.7629 Intermediate Similarity NPC470224
0.7615 Intermediate Similarity NPC284068
0.7609 Intermediate Similarity NPC476082
0.7609 Intermediate Similarity NPC278648

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC190442 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
0.8152 Intermediate Similarity NPD6903 Approved
0.8132 Intermediate Similarity NPD7146 Approved
0.8132 Intermediate Similarity NPD5330 Approved
0.8132 Intermediate Similarity NPD7334 Approved
0.8132 Intermediate Similarity NPD6409 Approved
0.8132 Intermediate Similarity NPD6684 Approved
0.8132 Intermediate Similarity NPD7521 Approved
0.7957 Intermediate Similarity NPD6672 Approved
0.7957 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7957 Intermediate Similarity NPD5737 Approved
0.7912 Intermediate Similarity NPD4786 Approved
0.7717 Intermediate Similarity NPD3666 Approved
0.7717 Intermediate Similarity NPD3133 Approved
0.7717 Intermediate Similarity NPD3665 Phase 1
0.7708 Intermediate Similarity NPD5693 Phase 1
0.7692 Intermediate Similarity NPD3667 Approved
0.7684 Intermediate Similarity NPD5328 Approved
0.7653 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7634 Intermediate Similarity NPD1694 Approved
0.7629 Intermediate Similarity NPD6399 Phase 3
0.7604 Intermediate Similarity NPD5207 Approved
0.7553 Intermediate Similarity NPD3618 Phase 1
0.7553 Intermediate Similarity NPD5279 Phase 3
0.7527 Intermediate Similarity NPD3668 Phase 3
0.7526 Intermediate Similarity NPD6079 Approved
0.75 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD6904 Approved
0.75 Intermediate Similarity NPD4221 Approved
0.75 Intermediate Similarity NPD6080 Approved
0.75 Intermediate Similarity NPD6673 Approved
0.75 Intermediate Similarity NPD4223 Phase 3
0.7447 Intermediate Similarity NPD5329 Approved
0.7442 Intermediate Similarity NPD4747 Approved
0.7396 Intermediate Similarity NPD5208 Approved
0.7386 Intermediate Similarity NPD5733 Approved
0.7374 Intermediate Similarity NPD6001 Approved
0.7368 Intermediate Similarity NPD6098 Approved
0.7347 Intermediate Similarity NPD6050 Approved
0.734 Intermediate Similarity NPD4197 Approved
0.7333 Intermediate Similarity NPD6008 Approved
0.7327 Intermediate Similarity NPD6084 Phase 2
0.7327 Intermediate Similarity NPD6083 Phase 2
0.7326 Intermediate Similarity NPD4137 Phase 3
0.732 Intermediate Similarity NPD4753 Phase 2
0.732 Intermediate Similarity NPD6051 Approved
0.73 Intermediate Similarity NPD5695 Phase 3
0.7297 Intermediate Similarity NPD7115 Discovery
0.7273 Intermediate Similarity NPD4202 Approved
0.7255 Intermediate Similarity NPD7638 Approved
0.7245 Intermediate Similarity NPD5692 Phase 3
0.7241 Intermediate Similarity NPD4691 Approved
0.7191 Intermediate Similarity NPD4687 Approved
0.7188 Intermediate Similarity NPD4623 Approved
0.7188 Intermediate Similarity NPD4694 Approved
0.7188 Intermediate Similarity NPD4688 Approved
0.7188 Intermediate Similarity NPD4693 Phase 3
0.7188 Intermediate Similarity NPD4690 Approved
0.7188 Intermediate Similarity NPD4138 Approved
0.7188 Intermediate Similarity NPD4689 Approved
0.7188 Intermediate Similarity NPD5690 Phase 2
0.7188 Intermediate Similarity NPD5205 Approved
0.7188 Intermediate Similarity NPD4519 Discontinued
0.7188 Intermediate Similarity NPD5280 Approved
0.7184 Intermediate Similarity NPD7640 Approved
0.7184 Intermediate Similarity NPD7639 Approved
0.7172 Intermediate Similarity NPD5694 Approved
0.7159 Intermediate Similarity NPD5276 Approved
0.7091 Intermediate Similarity NPD6053 Discontinued
0.7087 Intermediate Similarity NPD5696 Approved
0.7065 Intermediate Similarity NPD3617 Approved
0.7059 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD5222 Approved
0.7059 Intermediate Similarity NPD5221 Approved
0.7059 Intermediate Similarity NPD4697 Phase 3
0.7037 Intermediate Similarity NPD7320 Approved
0.703 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.703 Intermediate Similarity NPD7900 Approved
0.703 Intermediate Similarity NPD7748 Approved
0.7009 Intermediate Similarity NPD5739 Approved
0.7009 Intermediate Similarity NPD6675 Approved
0.7009 Intermediate Similarity NPD6402 Approved
0.7009 Intermediate Similarity NPD7128 Approved
0.7 Intermediate Similarity NPD4058 Approved
0.699 Remote Similarity NPD5173 Approved
0.699 Remote Similarity NPD4755 Approved
0.6981 Remote Similarity NPD6052 Approved
0.6961 Remote Similarity NPD5210 Approved
0.6961 Remote Similarity NPD4629 Approved
0.6923 Remote Similarity NPD7339 Approved
0.6923 Remote Similarity NPD6942 Approved
0.6915 Remote Similarity NPD4695 Discontinued
0.6887 Remote Similarity NPD5211 Phase 2
0.6881 Remote Similarity NPD6899 Approved
0.6881 Remote Similarity NPD6881 Approved
0.6875 Remote Similarity NPD4788 Approved
0.6857 Remote Similarity NPD5285 Approved
0.6857 Remote Similarity NPD5286 Approved
0.6857 Remote Similarity NPD4700 Approved
0.6857 Remote Similarity NPD4696 Approved
0.6837 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6832 Remote Similarity NPD5281 Approved
0.6832 Remote Similarity NPD7515 Phase 2
0.6832 Remote Similarity NPD5284 Approved
0.6827 Remote Similarity NPD7902 Approved
0.6818 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6818 Remote Similarity NPD6372 Approved
0.6818 Remote Similarity NPD6373 Approved
0.6809 Remote Similarity NPD4195 Approved
0.6796 Remote Similarity NPD5654 Approved
0.6792 Remote Similarity NPD5223 Approved
0.6789 Remote Similarity NPD5701 Approved
0.6789 Remote Similarity NPD5697 Approved
0.6789 Remote Similarity NPD6412 Phase 2
0.678 Remote Similarity NPD7457 Clinical (unspecified phase)
0.6768 Remote Similarity NPD3573 Approved
0.6759 Remote Similarity NPD5141 Approved
0.6757 Remote Similarity NPD7290 Approved
0.6757 Remote Similarity NPD6883 Approved
0.6757 Remote Similarity NPD7102 Approved
0.6739 Remote Similarity NPD8039 Approved
0.6733 Remote Similarity NPD4096 Approved
0.6733 Remote Similarity NPD5785 Approved
0.6729 Remote Similarity NPD5226 Approved
0.6729 Remote Similarity NPD5225 Approved
0.6729 Remote Similarity NPD4633 Approved
0.6729 Remote Similarity NPD5224 Approved
0.6727 Remote Similarity NPD6011 Approved
0.6701 Remote Similarity NPD5362 Discontinued
0.67 Remote Similarity NPD4518 Approved
0.6696 Remote Similarity NPD6847 Approved
0.6696 Remote Similarity NPD6650 Approved
0.6696 Remote Similarity NPD6617 Approved
0.6696 Remote Similarity NPD6869 Approved
0.6696 Remote Similarity NPD6649 Approved
0.6696 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6696 Remote Similarity NPD8130 Phase 1
0.6667 Remote Similarity NPD5959 Approved
0.6667 Remote Similarity NPD4754 Approved
0.6667 Remote Similarity NPD4139 Approved
0.6667 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6014 Approved
0.6667 Remote Similarity NPD6012 Approved
0.6667 Remote Similarity NPD5175 Approved
0.6667 Remote Similarity NPD6013 Approved
0.6667 Remote Similarity NPD4692 Approved
0.6667 Remote Similarity NPD5174 Approved
0.6637 Remote Similarity NPD6882 Approved
0.6637 Remote Similarity NPD8297 Approved
0.6635 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6634 Remote Similarity NPD1695 Approved
0.6604 Remote Similarity NPD4225 Approved
0.6602 Remote Similarity NPD5133 Approved
0.6577 Remote Similarity NPD6686 Approved
0.6574 Remote Similarity NPD7632 Discontinued
0.6566 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6545 Remote Similarity NPD4767 Approved
0.6545 Remote Similarity NPD4768 Approved
0.6542 Remote Similarity NPD6404 Discontinued
0.6538 Remote Similarity NPD5282 Discontinued
0.6526 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6525 Remote Similarity NPD6059 Approved
0.6525 Remote Similarity NPD6054 Approved
0.6505 Remote Similarity NPD8034 Phase 2
0.6505 Remote Similarity NPD8035 Phase 2
0.6486 Remote Similarity NPD6614 Approved
0.6471 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6466 Remote Similarity NPD6868 Approved
0.6452 Remote Similarity NPD4784 Approved
0.6452 Remote Similarity NPD6926 Approved
0.6452 Remote Similarity NPD6924 Approved
0.6452 Remote Similarity NPD4785 Approved
0.6436 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6435 Remote Similarity NPD7094 Approved
0.6435 Remote Similarity NPD6858 Approved
0.6429 Remote Similarity NPD5209 Approved
0.6429 Remote Similarity NPD5168 Approved
0.6429 Remote Similarity NPD4729 Approved
0.6429 Remote Similarity NPD4730 Approved
0.6429 Remote Similarity NPD5128 Approved
0.6417 Remote Similarity NPD6370 Approved
0.6413 Remote Similarity NPD5777 Approved
0.6413 Remote Similarity NPD4243 Approved
0.6393 Remote Similarity NPD7507 Approved
0.6392 Remote Similarity NPD7525 Registered
0.6364 Remote Similarity NPD6695 Phase 3
0.6364 Remote Similarity NPD3527 Clinical (unspecified phase)
0.6356 Remote Similarity NPD6335 Approved
0.6346 Remote Similarity NPD7637 Suspended
0.6346 Remote Similarity NPD6411 Approved
0.6341 Remote Similarity NPD7078 Approved
0.6339 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6333 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6333 Remote Similarity NPD6015 Approved
0.6333 Remote Similarity NPD6016 Approved
0.6325 Remote Similarity NPD6274 Approved
0.6316 Remote Similarity NPD5135 Approved
0.6316 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6316 Remote Similarity NPD6933 Approved
0.6316 Remote Similarity NPD5248 Approved
0.6316 Remote Similarity NPD5250 Approved

Structure

External Identifiers

PubChem CID   57400364
ChEMBL   CHEMBL1951708
ZINC  

Physicochemical Properties

Molecular Weight:  434.32
ALogP:  3.1773
MLogP:  4.54
XLogP:  6.546
# Rotatable Bonds:  7
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  6
# Heavy Atoms:  32

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs