Natural Product: NPC472866

Natural Product ID:  NPC472866
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C30H44O4
Standard InCHIKey:  ZMWGNOQGBYBGGS-HGIOFNIASA-N
Standard InCHI:  InChI=1S/C30H44O4/c1-18(9-8-10-19(2)27(32)33)21-13-15-29(6)22-11-12-25-28(4,5)34-26(31)14-16-30(25,7)24(22)17-23(29)20(21)3/h10,17-18,21-23,25H,3,8-9,11-16H2,1-2,4-7H3,(H,32,33)/b19-10-/t18-,21-,22-,23+,25+,29+,30-/m1/s1
Canonical SMILES:  O=C1CC[C@]2([C@H](C(O1)(C)C)CC[C@@H]1C2=C[C@@H]2[C@@]1(C)CC[C@@H](C2=C)[C@@H](CC/C=C(C(=O)O)/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
NPO912 Kadsura coccinea Species Schisandraceae Eukaryota PMID[26214125]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT83 Cell Line MCF7 Homo sapiens IC50 > 10000 nM 22831798
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 > 10000 nM 22831798
NPT116 Cell Line HL-60 Homo sapiens IC50 > 10000 nM 20346660
NPT660 Cell Line SW480 Homo sapiens IC50 > 10000 nM PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens IC50 > 10000 nM 2778453

  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 NPC472866 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
0.9529 High Similarity NPC472870
0.9524 High Similarity NPC472869
0.9286 High Similarity NPC472864
0.9286 High Similarity NPC19849
0.9101 High Similarity NPC472871
0.908 High Similarity NPC117122
0.9059 High Similarity NPC472865
0.8851 High Similarity NPC186975
0.8837 High Similarity NPC248758
0.8837 High Similarity NPC164577
0.8778 High Similarity NPC470113
0.8764 High Similarity NPC66344
0.8764 High Similarity NPC262043
0.875 High Similarity NPC136948
0.875 High Similarity NPC236618
0.875 High Similarity NPC128644
0.8736 High Similarity NPC269638
0.8721 High Similarity NPC97913
0.8571 High Similarity NPC473986
0.8571 High Similarity NPC198240
0.8571 High Similarity NPC474018
0.8511 High Similarity NPC476253
0.8495 Intermediate Similarity NPC293052
0.8452 Intermediate Similarity NPC61952
0.8438 Intermediate Similarity NPC118174
0.8409 Intermediate Similarity NPC156981
0.8391 Intermediate Similarity NPC472867
0.8387 Intermediate Similarity NPC124207
0.837 Intermediate Similarity NPC476187
0.837 Intermediate Similarity NPC204341
0.8352 Intermediate Similarity NPC174342
0.8333 Intermediate Similarity NPC476409
0.8333 Intermediate Similarity NPC470074
0.8333 Intermediate Similarity NPC471041
0.8315 Intermediate Similarity NPC65661
0.8315 Intermediate Similarity NPC29447
0.8298 Intermediate Similarity NPC171395
0.8298 Intermediate Similarity NPC476174
0.828 Intermediate Similarity NPC476416
0.8276 Intermediate Similarity NPC477372
0.8276 Intermediate Similarity NPC278459
0.8276 Intermediate Similarity NPC40228
0.8242 Intermediate Similarity NPC48107
0.8229 Intermediate Similarity NPC98868
0.8211 Intermediate Similarity NPC29152
0.8182 Intermediate Similarity NPC472239
0.8182 Intermediate Similarity NPC472868
0.8182 Intermediate Similarity NPC320514
0.8172 Intermediate Similarity NPC289479
0.8152 Intermediate Similarity NPC5509
0.8144 Intermediate Similarity NPC476274
0.8144 Intermediate Similarity NPC241221
0.814 Intermediate Similarity NPC179028
0.814 Intermediate Similarity NPC321514
0.8125 Intermediate Similarity NPC156546
0.8111 Intermediate Similarity NPC142649
0.8111 Intermediate Similarity NPC283733
0.8111 Intermediate Similarity NPC86316
0.8111 Intermediate Similarity NPC106416
0.8111 Intermediate Similarity NPC60350
0.809 Intermediate Similarity NPC310470
0.809 Intermediate Similarity NPC167103
0.809 Intermediate Similarity NPC279639
0.809 Intermediate Similarity NPC476927
0.809 Intermediate Similarity NPC49019
0.809 Intermediate Similarity NPC477373
0.809 Intermediate Similarity NPC3856
0.809 Intermediate Similarity NPC215893
0.8085 Intermediate Similarity NPC151722
0.8085 Intermediate Similarity NPC472303
0.8085 Intermediate Similarity NPC38232
0.8081 Intermediate Similarity NPC72151
0.8081 Intermediate Similarity NPC112009
0.8081 Intermediate Similarity NPC180204
0.8068 Intermediate Similarity NPC327002
0.8068 Intermediate Similarity NPC232625
0.8068 Intermediate Similarity NPC147066
0.8068 Intermediate Similarity NPC14203
0.8068 Intermediate Similarity NPC229584
0.8065 Intermediate Similarity NPC476437
0.8065 Intermediate Similarity NPC476369
0.8065 Intermediate Similarity NPC477149
0.8065 Intermediate Similarity NPC477147
0.8065 Intermediate Similarity NPC51486
0.8061 Intermediate Similarity NPC224720
0.8061 Intermediate Similarity NPC99411
0.8061 Intermediate Similarity NPC476240
0.8061 Intermediate Similarity NPC476223
0.8046 Intermediate Similarity NPC477371
0.8046 Intermediate Similarity NPC158846
0.8043 Intermediate Similarity NPC104560
0.8043 Intermediate Similarity NPC72397
0.8023 Intermediate Similarity NPC97377
0.8023 Intermediate Similarity NPC132542
0.8021 Intermediate Similarity NPC250757
0.8021 Intermediate Similarity NPC301534
0.8021 Intermediate Similarity NPC235053
0.8021 Intermediate Similarity NPC29952
0.8021 Intermediate Similarity NPC471039
0.8021 Intermediate Similarity NPC472941
0.8021 Intermediate Similarity NPC456
0.8 Intermediate Similarity NPC16287
0.8 Intermediate Similarity NPC476038
0.8 Intermediate Similarity NPC165064
0.8 Intermediate Similarity NPC194937
0.8 Intermediate Similarity NPC476795
0.8 Intermediate Similarity NPC476415
0.8 Intermediate Similarity NPC471040
0.8 Intermediate Similarity NPC181743
0.8 Intermediate Similarity NPC178025
0.798 Intermediate Similarity NPC320447
0.7979 Intermediate Similarity NPC165904
0.7979 Intermediate Similarity NPC477783
0.7979 Intermediate Similarity NPC472814
0.7979 Intermediate Similarity NPC177037
0.7979 Intermediate Similarity NPC179517
0.7978 Intermediate Similarity NPC133391
0.7978 Intermediate Similarity NPC469804
0.7978 Intermediate Similarity NPC3511
0.7978 Intermediate Similarity NPC469799
0.7978 Intermediate Similarity NPC142253
0.7978 Intermediate Similarity NPC200513
0.7978 Intermediate Similarity NPC469806
0.7978 Intermediate Similarity NPC469805
0.7959 Intermediate Similarity NPC477521
0.7959 Intermediate Similarity NPC471413
0.7959 Intermediate Similarity NPC266955
0.7959 Intermediate Similarity NPC201406
0.7957 Intermediate Similarity NPC36668
0.7957 Intermediate Similarity NPC474570
0.7957 Intermediate Similarity NPC285982
0.7957 Intermediate Similarity NPC305039
0.7957 Intermediate Similarity NPC214387
0.7957 Intermediate Similarity NPC118011
0.7955 Intermediate Similarity NPC37038
0.7938 Intermediate Similarity NPC107243
0.7938 Intermediate Similarity NPC202705
0.7938 Intermediate Similarity NPC475894
0.7938 Intermediate Similarity NPC170131
0.7938 Intermediate Similarity NPC253826
0.7935 Intermediate Similarity NPC171722
0.7935 Intermediate Similarity NPC167877
0.7931 Intermediate Similarity NPC471409
0.7931 Intermediate Similarity NPC275494
0.7931 Intermediate Similarity NPC74410
0.7931 Intermediate Similarity NPC239098
0.7917 Intermediate Similarity NPC33473
0.7912 Intermediate Similarity NPC8571
0.7912 Intermediate Similarity NPC189311
0.7907 Intermediate Similarity NPC180886
0.79 Intermediate Similarity NPC476237
0.7895 Intermediate Similarity NPC139692
0.7895 Intermediate Similarity NPC115021
0.7889 Intermediate Similarity NPC470015
0.7889 Intermediate Similarity NPC472740
0.7889 Intermediate Similarity NPC168188
0.7882 Intermediate Similarity NPC18819
0.7882 Intermediate Similarity NPC46610
0.7879 Intermediate Similarity NPC115899
0.7879 Intermediate Similarity NPC282524
0.7879 Intermediate Similarity NPC471412
0.7879 Intermediate Similarity NPC146822
0.7872 Intermediate Similarity NPC477782
0.7872 Intermediate Similarity NPC471896
0.7865 Intermediate Similarity NPC471898
0.7865 Intermediate Similarity NPC90055
0.7865 Intermediate Similarity NPC38350
0.7865 Intermediate Similarity NPC201912
0.7857 Intermediate Similarity NPC316598
0.7857 Intermediate Similarity NPC478056
0.7857 Intermediate Similarity NPC108368
0.7857 Intermediate Similarity NPC471717
0.7857 Intermediate Similarity NPC57079
0.7857 Intermediate Similarity NPC218107
0.7857 Intermediate Similarity NPC235464
0.7857 Intermediate Similarity NPC166745
0.7857 Intermediate Similarity NPC197386
0.7843 Intermediate Similarity NPC475294
0.7841 Intermediate Similarity NPC327674
0.7841 Intermediate Similarity NPC215843
0.7841 Intermediate Similarity NPC231431
0.7835 Intermediate Similarity NPC134072
0.7835 Intermediate Similarity NPC234993
0.7835 Intermediate Similarity NPC470801
0.7835 Intermediate Similarity NPC242848
0.7835 Intermediate Similarity NPC328371
0.7826 Intermediate Similarity NPC322159
0.7816 Intermediate Similarity NPC66105
0.7816 Intermediate Similarity NPC165711
0.7812 Intermediate Similarity NPC8993
0.7812 Intermediate Similarity NPC53685
0.7812 Intermediate Similarity NPC159410
0.7812 Intermediate Similarity NPC299100
0.7812 Intermediate Similarity NPC184870
0.7802 Intermediate Similarity NPC96095
0.7802 Intermediate Similarity NPC475100
0.7802 Intermediate Similarity NPC476412
0.7802 Intermediate Similarity NPC87552
0.78 Intermediate Similarity NPC136289
0.78 Intermediate Similarity NPC162973

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472866 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
0.7978 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7957 Intermediate Similarity NPD6904 Approved
0.7957 Intermediate Similarity NPD6673 Approved
0.7957 Intermediate Similarity NPD6080 Approved
0.7938 Intermediate Similarity NPD6083 Phase 2
0.7938 Intermediate Similarity NPD6084 Phase 2
0.7849 Intermediate Similarity NPD5737 Approved
0.7849 Intermediate Similarity NPD6672 Approved
0.7826 Intermediate Similarity NPD4623 Approved
0.7826 Intermediate Similarity NPD4519 Discontinued
0.7789 Intermediate Similarity NPD5693 Phase 1
0.7778 Intermediate Similarity NPD4221 Approved
0.7778 Intermediate Similarity NPD4223 Phase 3
0.7732 Intermediate Similarity NPD5695 Phase 3
0.7717 Intermediate Similarity NPD5329 Approved
0.7708 Intermediate Similarity NPD6399 Phase 3
0.7677 Intermediate Similarity NPD5696 Approved
0.766 Intermediate Similarity NPD5208 Approved
0.7634 Intermediate Similarity NPD7334 Approved
0.7634 Intermediate Similarity NPD6684 Approved
0.7634 Intermediate Similarity NPD7521 Approved
0.7634 Intermediate Similarity NPD5330 Approved
0.7634 Intermediate Similarity NPD6409 Approved
0.7634 Intermediate Similarity NPD6098 Approved
0.7634 Intermediate Similarity NPD7146 Approved
0.7609 Intermediate Similarity NPD4197 Approved
0.7604 Intermediate Similarity NPD6050 Approved
0.7604 Intermediate Similarity NPD5281 Approved
0.7604 Intermediate Similarity NPD5284 Approved
0.76 Intermediate Similarity NPD7640 Approved
0.76 Intermediate Similarity NPD7639 Approved
0.7551 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD5692 Phase 3
0.75 Intermediate Similarity NPD7638 Approved
0.7474 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7474 Intermediate Similarity NPD6903 Approved
0.7449 Intermediate Similarity NPD7748 Approved
0.7447 Intermediate Similarity NPD4689 Approved
0.7447 Intermediate Similarity NPD4690 Approved
0.7447 Intermediate Similarity NPD4688 Approved
0.7447 Intermediate Similarity NPD5205 Approved
0.7447 Intermediate Similarity NPD4138 Approved
0.7447 Intermediate Similarity NPD4693 Phase 3
0.7447 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7447 Intermediate Similarity NPD5690 Phase 2
0.7429 Intermediate Similarity NPD6899 Approved
0.7429 Intermediate Similarity NPD6881 Approved
0.7426 Intermediate Similarity NPD6404 Discontinued
0.7423 Intermediate Similarity NPD5694 Approved
0.7404 Intermediate Similarity NPD7128 Approved
0.7404 Intermediate Similarity NPD6402 Approved
0.7404 Intermediate Similarity NPD5739 Approved
0.7404 Intermediate Similarity NPD6675 Approved
0.7396 Intermediate Similarity NPD4753 Phase 2
0.7368 Intermediate Similarity NPD3573 Approved
0.7364 Intermediate Similarity NPD7115 Discovery
0.7363 Intermediate Similarity NPD4695 Discontinued
0.7333 Intermediate Similarity NPD5697 Approved
0.732 Intermediate Similarity NPD5207 Approved
0.729 Intermediate Similarity NPD7102 Approved
0.729 Intermediate Similarity NPD7290 Approved
0.729 Intermediate Similarity NPD6883 Approved
0.7273 Intermediate Similarity NPD6001 Approved
0.7264 Intermediate Similarity NPD6011 Approved
0.7264 Intermediate Similarity NPD7320 Approved
0.7263 Intermediate Similarity NPD5280 Approved
0.7263 Intermediate Similarity NPD4694 Approved
0.7253 Intermediate Similarity NPD4195 Approved
0.7245 Intermediate Similarity NPD6079 Approved
0.7245 Intermediate Similarity NPD7515 Phase 2
0.7234 Intermediate Similarity NPD3666 Approved
0.7234 Intermediate Similarity NPD3133 Approved
0.7234 Intermediate Similarity NPD4786 Approved
0.7234 Intermediate Similarity NPD3665 Phase 1
0.7228 Intermediate Similarity NPD7902 Approved
0.7222 Intermediate Similarity NPD8130 Phase 1
0.7222 Intermediate Similarity NPD6650 Approved
0.7222 Intermediate Similarity NPD6847 Approved
0.7222 Intermediate Similarity NPD6649 Approved
0.7222 Intermediate Similarity NPD6617 Approved
0.7222 Intermediate Similarity NPD6869 Approved
0.7216 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7216 Intermediate Similarity NPD5328 Approved
0.72 Intermediate Similarity NPD4629 Approved
0.72 Intermediate Similarity NPD5210 Approved
0.7196 Intermediate Similarity NPD6012 Approved
0.7196 Intermediate Similarity NPD6014 Approved
0.7196 Intermediate Similarity NPD6372 Approved
0.7196 Intermediate Similarity NPD6013 Approved
0.7196 Intermediate Similarity NPD6373 Approved
0.717 Intermediate Similarity NPD5701 Approved
0.7157 Intermediate Similarity NPD4225 Approved
0.7156 Intermediate Similarity NPD8297 Approved
0.7156 Intermediate Similarity NPD6882 Approved
0.7143 Intermediate Similarity NPD3617 Approved
0.7143 Intermediate Similarity NPD5784 Clinical (unspecified phase)
0.7128 Intermediate Similarity NPD4788 Approved
0.7128 Intermediate Similarity NPD5362 Discontinued
0.7115 Intermediate Similarity NPD5211 Phase 2
0.7103 Intermediate Similarity NPD6686 Approved
0.7083 Intermediate Similarity NPD3618 Phase 1
0.7071 Intermediate Similarity NPD8035 Phase 2
0.7071 Intermediate Similarity NPD7637 Suspended
0.7071 Intermediate Similarity NPD8034 Phase 2
0.7064 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7048 Intermediate Similarity NPD6052 Approved
0.7041 Intermediate Similarity NPD6051 Approved
0.703 Intermediate Similarity NPD5654 Approved
0.7021 Intermediate Similarity NPD3667 Approved
0.7009 Intermediate Similarity NPD6614 Approved
0.7 Intermediate Similarity NPD6053 Discontinued
0.7 Intermediate Similarity NPD4202 Approved
0.6981 Remote Similarity NPD5141 Approved
0.6979 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6979 Remote Similarity NPD1694 Approved
0.697 Remote Similarity NPD5785 Approved
0.6961 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6961 Remote Similarity NPD5222 Approved
0.6961 Remote Similarity NPD5221 Approved
0.6961 Remote Similarity NPD7614 Phase 1
0.6952 Remote Similarity NPD7632 Discontinued
0.6947 Remote Similarity NPD7154 Phase 3
0.6932 Remote Similarity NPD4691 Approved
0.6932 Remote Similarity NPD4747 Approved
0.6931 Remote Similarity NPD7900 Approved
0.6931 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6923 Remote Similarity NPD5286 Approved
0.6923 Remote Similarity NPD5285 Approved
0.6923 Remote Similarity NPD4696 Approved
0.6907 Remote Similarity NPD5279 Phase 3
0.6893 Remote Similarity NPD5173 Approved
0.6893 Remote Similarity NPD4755 Approved
0.6893 Remote Similarity NPD5959 Approved
0.6857 Remote Similarity NPD5223 Approved
0.6854 Remote Similarity NPD4243 Approved
0.6842 Remote Similarity NPD6335 Approved
0.6818 Remote Similarity NPD4137 Phase 3
0.6818 Remote Similarity NPD6371 Approved
0.6814 Remote Similarity NPD6868 Approved
0.6814 Remote Similarity NPD6274 Approved
0.6804 Remote Similarity NPD5363 Approved
0.68 Remote Similarity NPD4096 Approved
0.6796 Remote Similarity NPD4697 Phase 3
0.6792 Remote Similarity NPD5226 Approved
0.6792 Remote Similarity NPD5091 Approved
0.6792 Remote Similarity NPD4633 Approved
0.6792 Remote Similarity NPD5224 Approved
0.6792 Remote Similarity NPD5225 Approved
0.6786 Remote Similarity NPD4632 Approved
0.6783 Remote Similarity NPD7100 Approved
0.6783 Remote Similarity NPD7101 Approved
0.6771 Remote Similarity NPD6695 Phase 3
0.6762 Remote Similarity NPD4700 Approved
0.6759 Remote Similarity NPD6008 Approved
0.6754 Remote Similarity NPD6317 Approved
0.6737 Remote Similarity NPD4692 Approved
0.6737 Remote Similarity NPD4139 Approved
0.6729 Remote Similarity NPD5174 Approved
0.6729 Remote Similarity NPD5175 Approved
0.6703 Remote Similarity NPD4058 Approved
0.6703 Remote Similarity NPD4784 Approved
0.6703 Remote Similarity NPD4785 Approved
0.6703 Remote Similarity NPD5733 Approved
0.6701 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6701 Remote Similarity NPD3668 Phase 3
0.6699 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6697 Remote Similarity NPD6412 Phase 2
0.6696 Remote Similarity NPD6313 Approved
0.6696 Remote Similarity NPD6314 Approved
0.6667 Remote Similarity NPD6081 Approved
0.6667 Remote Similarity NPD5133 Approved
0.6667 Remote Similarity NPD5779 Approved
0.6667 Remote Similarity NPD5778 Approved
0.6635 Remote Similarity NPD7732 Phase 3
0.6632 Remote Similarity NPD7525 Registered
0.663 Remote Similarity NPD3702 Approved
0.6609 Remote Similarity NPD6009 Approved
0.66 Remote Similarity NPD4518 Approved
0.6596 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6583 Remote Similarity NPD7507 Approved
0.6581 Remote Similarity NPD6319 Approved
0.6577 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6574 Remote Similarity NPD4754 Approved
0.6569 Remote Similarity NPD6411 Approved
0.6555 Remote Similarity NPD7604 Phase 2
0.6545 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6525 Remote Similarity NPD6909 Approved
0.6525 Remote Similarity NPD5983 Phase 2
0.6525 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6525 Remote Similarity NPD6908 Approved
0.6522 Remote Similarity NPD6924 Approved
0.6522 Remote Similarity NPD6926 Approved
0.6522 Remote Similarity NPD4687 Approved
0.6518 Remote Similarity NPD5955 Clinical (unspecified phase)
0.65 Remote Similarity NPD7492 Approved
0.65 Remote Similarity NPD7524 Approved
0.65 Remote Similarity NPD7750 Discontinued
0.6495 Remote Similarity NPD4269 Approved
0.6495 Remote Similarity NPD4270 Approved
0.6486 Remote Similarity NPD5128 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3593372
ZINC  

Physicochemical Properties

Molecular Weight:  468.32
ALogP:  3.8759
MLogP:  4.32
XLogP:  8.167
# Rotatable Bonds:  12
Polar Surface Area:  63.6
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  34

Download Data

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