Natural Product: NPC235109

Natural Product ID:  NPC235109
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C30H46O5
Standard InCHIKey:  JKOAMUFXXOUTGI-IVOHIXCDSA-N
Standard InCHI:  InChI=1S/C30H46O5/c1-24(2)10-12-29-13-11-28(7)27(6)14-16(31)20-25(3,4)18(32)8-9-26(20,5)21(27)19-22(34-19)30(28,17(29)15-24)35-23(29)33/h16-22,31-32H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21-,22+,26+,27-,28+,29+,30-/m1/s1
Canonical SMILES:  O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@H](CC3)O)C)[C@@H]1O[C@@H]1[C@]13[C@@]2(C)CC[C@@]2([C@H]3CC(CC2)(C)C)C(=O)O1
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
NPO12830 Styrax tonkinensis Species Styracaceae Eukaryota resin PMID[16724846]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT116 Cell Line HL-60 Homo sapiens Activity < 10 % 16417306
NPT116 Cell Line HL-60 Homo sapiens IG50 = 27.5 nM 22548480

  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 NPC235109 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
0.9888 High Similarity NPC82633
0.9778 High Similarity NPC163685
0.9222 High Similarity NPC472146
0.9222 High Similarity NPC185529
0.9149 High Similarity NPC472144
0.9043 High Similarity NPC472145
0.8804 High Similarity NPC18536
0.8804 High Similarity NPC50443
0.8791 High Similarity NPC476379
0.8764 High Similarity NPC473299
0.8713 High Similarity NPC154906
0.8602 High Similarity NPC470114
0.8587 High Similarity NPC476435
0.8495 Intermediate Similarity NPC67653
0.8495 Intermediate Similarity NPC471459
0.8427 Intermediate Similarity NPC280781
0.8427 Intermediate Similarity NPC476071
0.8427 Intermediate Similarity NPC48756
0.837 Intermediate Similarity NPC83242
0.8351 Intermediate Similarity NPC475765
0.8351 Intermediate Similarity NPC475785
0.8333 Intermediate Similarity NPC477495
0.8261 Intermediate Similarity NPC62572
0.8242 Intermediate Similarity NPC15091
0.8229 Intermediate Similarity NPC472148
0.8229 Intermediate Similarity NPC472147
0.8229 Intermediate Similarity NPC474379
0.8218 Intermediate Similarity NPC225238
0.8208 Intermediate Similarity NPC97002
0.8191 Intermediate Similarity NPC471221
0.8163 Intermediate Similarity NPC116683
0.8155 Intermediate Similarity NPC126753
0.8152 Intermediate Similarity NPC34984
0.8152 Intermediate Similarity NPC477434
0.8152 Intermediate Similarity NPC219535
0.8152 Intermediate Similarity NPC237938
0.8152 Intermediate Similarity NPC25037
0.8137 Intermediate Similarity NPC327093
0.8125 Intermediate Similarity NPC475878
0.8113 Intermediate Similarity NPC477489
0.8111 Intermediate Similarity NPC472943
0.8111 Intermediate Similarity NPC472951
0.8095 Intermediate Similarity NPC470622
0.809 Intermediate Similarity NPC472608
0.8085 Intermediate Similarity NPC470920
0.8081 Intermediate Similarity NPC266417
0.8081 Intermediate Similarity NPC471241
0.8065 Intermediate Similarity NPC477445
0.8061 Intermediate Similarity NPC17336
0.8043 Intermediate Similarity NPC227170
0.8043 Intermediate Similarity NPC269684
0.8039 Intermediate Similarity NPC34562
0.8022 Intermediate Similarity NPC475743
0.8022 Intermediate Similarity NPC474870
0.8022 Intermediate Similarity NPC271572
0.8021 Intermediate Similarity NPC88337
0.8021 Intermediate Similarity NPC77756
0.8021 Intermediate Similarity NPC475211
0.8 Intermediate Similarity NPC477614
0.8 Intermediate Similarity NPC3032
0.8 Intermediate Similarity NPC473319
0.8 Intermediate Similarity NPC131104
0.8 Intermediate Similarity NPC226491
0.8 Intermediate Similarity NPC73013
0.798 Intermediate Similarity NPC256227
0.7979 Intermediate Similarity NPC228593
0.7979 Intermediate Similarity NPC235196
0.7979 Intermediate Similarity NPC474215
0.7979 Intermediate Similarity NPC475729
0.7978 Intermediate Similarity NPC143250
0.7961 Intermediate Similarity NPC100078
0.7959 Intermediate Similarity NPC247877
0.7959 Intermediate Similarity NPC309127
0.7957 Intermediate Similarity NPC105895
0.7944 Intermediate Similarity NPC157571
0.7941 Intermediate Similarity NPC244969
0.7941 Intermediate Similarity NPC80640
0.7941 Intermediate Similarity NPC471254
0.7941 Intermediate Similarity NPC213528
0.7938 Intermediate Similarity NPC216137
0.7935 Intermediate Similarity NPC477446
0.7935 Intermediate Similarity NPC477447
0.7935 Intermediate Similarity NPC470155
0.7925 Intermediate Similarity NPC471431
0.7921 Intermediate Similarity NPC80417
0.7917 Intermediate Similarity NPC61688
0.7917 Intermediate Similarity NPC477440
0.7917 Intermediate Similarity NPC24705
0.7917 Intermediate Similarity NPC56962
0.7917 Intermediate Similarity NPC477443
0.7912 Intermediate Similarity NPC125366
0.7905 Intermediate Similarity NPC207693
0.7905 Intermediate Similarity NPC316930
0.79 Intermediate Similarity NPC472273
0.7895 Intermediate Similarity NPC239938
0.7889 Intermediate Similarity NPC31031
0.7889 Intermediate Similarity NPC243594
0.7885 Intermediate Similarity NPC158051
0.7885 Intermediate Similarity NPC158367
0.7885 Intermediate Similarity NPC306776
0.7885 Intermediate Similarity NPC119628
0.7885 Intermediate Similarity NPC166079
0.7879 Intermediate Similarity NPC62407
0.7879 Intermediate Similarity NPC287354
0.7872 Intermediate Similarity NPC476715
0.7872 Intermediate Similarity NPC131350
0.7857 Intermediate Similarity NPC475307
0.7857 Intermediate Similarity NPC476189
0.7835 Intermediate Similarity NPC477442
0.7835 Intermediate Similarity NPC477433
0.7835 Intermediate Similarity NPC477444
0.783 Intermediate Similarity NPC321661
0.783 Intermediate Similarity NPC87393
0.783 Intermediate Similarity NPC22709
0.783 Intermediate Similarity NPC320475
0.7826 Intermediate Similarity NPC470154
0.7826 Intermediate Similarity NPC50658
0.7826 Intermediate Similarity NPC470156
0.7812 Intermediate Similarity NPC236459
0.781 Intermediate Similarity NPC203974
0.781 Intermediate Similarity NPC40716
0.781 Intermediate Similarity NPC475630
0.781 Intermediate Similarity NPC138219
0.781 Intermediate Similarity NPC475234
0.78 Intermediate Similarity NPC477264
0.7798 Intermediate Similarity NPC477465
0.7789 Intermediate Similarity NPC302111
0.7789 Intermediate Similarity NPC472272
0.7789 Intermediate Similarity NPC155531
0.7789 Intermediate Similarity NPC80700
0.7789 Intermediate Similarity NPC476717
0.7789 Intermediate Similarity NPC248216
0.7789 Intermediate Similarity NPC215968
0.7788 Intermediate Similarity NPC301787
0.7788 Intermediate Similarity NPC267637
0.7778 Intermediate Similarity NPC470424
0.7778 Intermediate Similarity NPC112463
0.7778 Intermediate Similarity NPC470423
0.7778 Intermediate Similarity NPC307865
0.7778 Intermediate Similarity NPC477492
0.7767 Intermediate Similarity NPC470172
0.7766 Intermediate Similarity NPC65133
0.7757 Intermediate Similarity NPC66513
0.7755 Intermediate Similarity NPC52756
0.7745 Intermediate Similarity NPC477656
0.7745 Intermediate Similarity NPC477655
0.7742 Intermediate Similarity NPC202688
0.7742 Intermediate Similarity NPC61107
0.7742 Intermediate Similarity NPC208912
0.7742 Intermediate Similarity NPC2096
0.7742 Intermediate Similarity NPC121121
0.7742 Intermediate Similarity NPC289486
0.7742 Intermediate Similarity NPC60018
0.7742 Intermediate Similarity NPC154043
0.7736 Intermediate Similarity NPC473688
0.7736 Intermediate Similarity NPC262567
0.7736 Intermediate Similarity NPC471626
0.7736 Intermediate Similarity NPC469826
0.7736 Intermediate Similarity NPC231566
0.7717 Intermediate Similarity NPC134227
0.7714 Intermediate Similarity NPC273189
0.7714 Intermediate Similarity NPC184805
0.7714 Intermediate Similarity NPC138908
0.7714 Intermediate Similarity NPC477877
0.7714 Intermediate Similarity NPC470587
0.7714 Intermediate Similarity NPC200957
0.7714 Intermediate Similarity NPC222833
0.7708 Intermediate Similarity NPC202937
0.7708 Intermediate Similarity NPC263802
0.77 Intermediate Similarity NPC470031
0.7692 Intermediate Similarity NPC471253
0.7692 Intermediate Similarity NPC473406
0.7685 Intermediate Similarity NPC469824
0.7685 Intermediate Similarity NPC469655
0.7685 Intermediate Similarity NPC474846
0.7685 Intermediate Similarity NPC469656
0.7684 Intermediate Similarity NPC477205
0.7684 Intermediate Similarity NPC266651
0.7684 Intermediate Similarity NPC473350
0.767 Intermediate Similarity NPC252614
0.7664 Intermediate Similarity NPC236753
0.7664 Intermediate Similarity NPC228190
0.7664 Intermediate Similarity NPC310546
0.7664 Intermediate Similarity NPC204652
0.7664 Intermediate Similarity NPC16657
0.766 Intermediate Similarity NPC474253
0.766 Intermediate Similarity NPC474284
0.766 Intermediate Similarity NPC475820
0.766 Intermediate Similarity NPC474346
0.766 Intermediate Similarity NPC213737
0.7647 Intermediate Similarity NPC253995
0.7647 Intermediate Similarity NPC20479
0.7647 Intermediate Similarity NPC98837
0.7647 Intermediate Similarity NPC475876
0.7647 Intermediate Similarity NPC28864
0.7647 Intermediate Similarity NPC38296
0.7647 Intermediate Similarity NPC162459
0.7647 Intermediate Similarity NPC38471
0.7647 Intermediate Similarity NPC474724
0.7642 Intermediate Similarity NPC471430

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC235109 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
0.75 Intermediate Similarity NPD6114 Approved
0.75 Intermediate Similarity NPD1700 Approved
0.75 Intermediate Similarity NPD6118 Approved
0.75 Intermediate Similarity NPD6115 Approved
0.75 Intermediate Similarity NPD6697 Approved
0.7407 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7391 Intermediate Similarity NPD6116 Phase 1
0.729 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7283 Intermediate Similarity NPD6117 Approved
0.7182 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7174 Intermediate Similarity NPD3703 Phase 2
0.7117 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7065 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD8035 Phase 2
0.7059 Intermediate Similarity NPD8034 Phase 2
0.7043 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7027 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.6847 Remote Similarity NPD5954 Clinical (unspecified phase)
0.68 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6783 Remote Similarity NPD8133 Approved
0.6729 Remote Similarity NPD7902 Approved
0.6694 Remote Similarity NPD8328 Phase 3
0.6667 Remote Similarity NPD6921 Approved
0.6667 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6632 Remote Similarity NPD3702 Approved
0.663 Remote Similarity NPD3700 Clinical (unspecified phase)
0.663 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6607 Remote Similarity NPD6008 Approved
0.6604 Remote Similarity NPD7748 Approved
0.6571 Remote Similarity NPD7515 Phase 2
0.6566 Remote Similarity NPD1780 Approved
0.6566 Remote Similarity NPD1779 Approved
0.6509 Remote Similarity NPD8171 Discontinued
0.6489 Remote Similarity NPD5777 Approved
0.648 Remote Similarity NPD7736 Approved
0.6465 Remote Similarity NPD6928 Phase 2
0.646 Remote Similarity NPD7128 Approved
0.646 Remote Similarity NPD6675 Approved
0.646 Remote Similarity NPD6402 Approved
0.646 Remote Similarity NPD5739 Approved
0.6452 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6452 Remote Similarity NPD7507 Approved
0.6449 Remote Similarity NPD7900 Approved
0.6449 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6436 Remote Similarity NPD3669 Approved
0.6436 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6435 Remote Similarity NPD6372 Approved
0.6435 Remote Similarity NPD6373 Approved
0.6429 Remote Similarity NPD7319 Approved
0.641 Remote Similarity NPD8297 Approved
0.6387 Remote Similarity NPD6940 Discontinued
0.6383 Remote Similarity NPD4245 Approved
0.6383 Remote Similarity NPD4244 Approved
0.6371 Remote Similarity NPD7492 Approved
0.6364 Remote Similarity NPD7638 Approved
0.6356 Remote Similarity NPD4632 Approved
0.6348 Remote Similarity NPD6899 Approved
0.6348 Remote Similarity NPD6881 Approved
0.6348 Remote Similarity NPD7320 Approved
0.6344 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6344 Remote Similarity NPD5360 Phase 3
0.6333 Remote Similarity NPD7115 Discovery
0.6325 Remote Similarity NPD6649 Approved
0.6325 Remote Similarity NPD6650 Approved
0.632 Remote Similarity NPD6616 Approved
0.6316 Remote Similarity NPD6081 Approved
0.6311 Remote Similarity NPD6054 Approved
0.6311 Remote Similarity NPD6319 Approved
0.6311 Remote Similarity NPD6059 Approved
0.6306 Remote Similarity NPD7639 Approved
0.6306 Remote Similarity NPD7640 Approved
0.6304 Remote Similarity NPD4224 Phase 2
0.629 Remote Similarity NPD7604 Phase 2
0.6277 Remote Similarity NPD3698 Phase 2
0.627 Remote Similarity NPD7078 Approved
0.627 Remote Similarity NPD8293 Discontinued
0.6264 Remote Similarity NPD371 Approved
0.6261 Remote Similarity NPD5697 Approved
0.6261 Remote Similarity NPD5701 Approved
0.6239 Remote Similarity NPD6883 Approved
0.6239 Remote Similarity NPD7102 Approved
0.6239 Remote Similarity NPD7290 Approved
0.6211 Remote Similarity NPD4789 Approved
0.6211 Remote Similarity NPD7532 Clinical (unspecified phase)
0.621 Remote Similarity NPD6370 Approved
0.6204 Remote Similarity NPD6399 Phase 3
0.6198 Remote Similarity NPD6009 Approved
0.6195 Remote Similarity NPD7632 Discontinued
0.6186 Remote Similarity NPD6617 Approved
0.6186 Remote Similarity NPD6847 Approved
0.6186 Remote Similarity NPD6869 Approved
0.6186 Remote Similarity NPD8130 Phase 1
0.6161 Remote Similarity NPD8418 Phase 2
0.6154 Remote Similarity NPD6012 Approved
0.6154 Remote Similarity NPD6013 Approved
0.6154 Remote Similarity NPD6014 Approved
0.6134 Remote Similarity NPD6882 Approved
0.6129 Remote Similarity NPD5983 Phase 2
0.6129 Remote Similarity NPD6016 Approved
0.6129 Remote Similarity NPD6015 Approved
0.6121 Remote Similarity NPD6412 Phase 2
0.61 Remote Similarity NPD3671 Phase 1
0.6098 Remote Similarity NPD7516 Approved
0.608 Remote Similarity NPD5988 Approved
0.6068 Remote Similarity NPD6011 Approved
0.6068 Remote Similarity NPD6686 Approved
0.6063 Remote Similarity NPD6336 Discontinued
0.605 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6022 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6016 Remote Similarity NPD7328 Approved
0.6016 Remote Similarity NPD7327 Approved
0.6 Remote Similarity NPD8296 Approved
0.6 Remote Similarity NPD8378 Approved
0.6 Remote Similarity NPD8516 Approved
0.6 Remote Similarity NPD8379 Approved
0.6 Remote Similarity NPD8515 Approved
0.6 Remote Similarity NPD8335 Approved
0.6 Remote Similarity NPD8517 Approved
0.6 Remote Similarity NPD8380 Approved
0.6 Remote Similarity NPD8513 Phase 3
0.5982 Remote Similarity NPD4755 Approved
0.5979 Remote Similarity NPD4758 Discontinued
0.5941 Remote Similarity NPD5364 Discontinued
0.5929 Remote Similarity NPD4225 Approved
0.5926 Remote Similarity NPD5328 Approved
0.592 Remote Similarity NPD8294 Approved
0.592 Remote Similarity NPD8377 Approved
0.5882 Remote Similarity NPD7645 Phase 2
0.5877 Remote Similarity NPD4700 Approved
0.5877 Remote Similarity NPD5286 Approved
0.5877 Remote Similarity NPD4696 Approved
0.5877 Remote Similarity NPD5285 Approved
0.5873 Remote Similarity NPD8033 Approved
0.5859 Remote Similarity NPD1811 Approved
0.5859 Remote Similarity NPD1810 Approved
0.5854 Remote Similarity NPD6274 Approved
0.5846 Remote Similarity NPD6033 Approved
0.5841 Remote Similarity NPD6084 Phase 2
0.5841 Remote Similarity NPD6083 Phase 2
0.584 Remote Similarity NPD7100 Approved
0.584 Remote Similarity NPD7101 Approved
0.5833 Remote Similarity NPD229 Approved
0.5833 Remote Similarity NPD4634 Approved
0.5826 Remote Similarity NPD5344 Discontinued
0.5818 Remote Similarity NPD6411 Approved
0.5818 Remote Similarity NPD6079 Approved
0.5812 Remote Similarity NPD4056 Clinical (unspecified phase)
0.5812 Remote Similarity NPD4057 Clinical (unspecified phase)
0.5804 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5794 Remote Similarity NPD3618 Phase 1
0.5776 Remote Similarity NPD5224 Approved
0.5776 Remote Similarity NPD5225 Approved
0.5776 Remote Similarity NPD5211 Phase 2
0.5776 Remote Similarity NPD4633 Approved
0.5776 Remote Similarity NPD5226 Approved
0.576 Remote Similarity NPD6335 Approved
0.5752 Remote Similarity NPD4697 Phase 3
0.5748 Remote Similarity NPD6909 Approved
0.5748 Remote Similarity NPD6908 Approved
0.5748 Remote Similarity NPD6291 Clinical (unspecified phase)
0.5745 Remote Similarity NPD7909 Approved
0.5741 Remote Similarity NPD3573 Approved
0.5726 Remote Similarity NPD5175 Approved
0.5726 Remote Similarity NPD5174 Approved
0.5714 Remote Similarity NPD4787 Phase 1
0.569 Remote Similarity NPD5223 Approved
0.5688 Remote Similarity NPD7513 Clinical (unspecified phase)
0.568 Remote Similarity NPD6317 Approved
0.5678 Remote Similarity NPD5141 Approved
0.5673 Remote Similarity NPD7525 Registered
0.5664 Remote Similarity NPD7991 Discontinued
0.566 Remote Similarity NPD4788 Approved
0.5659 Remote Similarity NPD6067 Discontinued
0.5656 Remote Similarity NPD8413 Clinical (unspecified phase)
0.5652 Remote Similarity NPD5696 Approved
0.5641 Remote Similarity NPD8139 Approved
0.5641 Remote Similarity NPD8083 Approved
0.5641 Remote Similarity NPD8082 Approved
0.5641 Remote Similarity NPD8086 Approved
0.5641 Remote Similarity NPD8085 Approved
0.5641 Remote Similarity NPD8138 Approved
0.5641 Remote Similarity NPD8084 Approved
0.5636 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5636 Remote Similarity NPD6101 Approved
0.5635 Remote Similarity NPD6314 Approved
0.5635 Remote Similarity NPD6313 Approved
0.5631 Remote Similarity NPD4802 Phase 2
0.5631 Remote Similarity NPD4238 Approved
0.563 Remote Similarity NPD4768 Approved
0.563 Remote Similarity NPD4767 Approved
0.563 Remote Similarity NPD6920 Discontinued
0.5625 Remote Similarity NPD5779 Approved
0.5625 Remote Similarity NPD5778 Approved
0.5625 Remote Similarity NPD4202 Approved
0.5625 Remote Similarity NPD7503 Approved
0.5618 Remote Similarity NPD3729 Clinical (unspecified phase)
0.5614 Remote Similarity NPD5222 Approved
0.5614 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5614 Remote Similarity NPD5221 Approved

Structure

External Identifiers

PubChem CID   11691620
ChEMBL   CHEMBL526687
ZINC  

Physicochemical Properties

Molecular Weight:  486.33
ALogP:  0.7344
MLogP:  4.21
XLogP:  5.627
# Rotatable Bonds:  9
Polar Surface Area:  79.29
# H-Bond Aceptor:  5
# H-Bond Donor:  2
# Rings:  7
# Heavy Atoms:  35

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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