Natural Product: NPC163685

Natural Product ID:  NPC163685
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C30H44O5
Standard InCHIKey:  BJHPXVYFOSPVSF-PQYJJHRASA-N
Standard InCHI:  InChI=1S/C30H44O5/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/h16-17,19-22,31H,8-15H2,1-7H3/t16-,17-,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(=O)CC3)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 % 24571273
NPT116 Cell Line HL-60 Homo sapiens IG50 = 41.8 nM 17908946

  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 NPC163685 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 NPC235109
0.9222 High Similarity NPC472146
0.9222 High Similarity NPC185529
0.8947 High Similarity NPC472144
0.8842 High Similarity NPC472145
0.8713 High Similarity NPC154906
0.8602 High Similarity NPC50443
0.8602 High Similarity NPC18536
0.8587 High Similarity NPC476435
0.8587 High Similarity NPC476379
0.8571 High Similarity NPC83242
0.8556 High Similarity NPC473299
0.8495 Intermediate Similarity NPC67653
0.8495 Intermediate Similarity NPC471459
0.8462 Intermediate Similarity NPC62572
0.8427 Intermediate Similarity NPC280781
0.8427 Intermediate Similarity NPC476071
0.8427 Intermediate Similarity NPC48756
0.8421 Intermediate Similarity NPC472148
0.8421 Intermediate Similarity NPC472147
0.8404 Intermediate Similarity NPC470114
0.8352 Intermediate Similarity NPC237938
0.8352 Intermediate Similarity NPC219535
0.8352 Intermediate Similarity NPC477434
0.8333 Intermediate Similarity NPC477495
0.828 Intermediate Similarity NPC470920
0.8261 Intermediate Similarity NPC477445
0.8242 Intermediate Similarity NPC227170
0.8229 Intermediate Similarity NPC474379
0.8211 Intermediate Similarity NPC475211
0.8211 Intermediate Similarity NPC88337
0.8208 Intermediate Similarity NPC97002
0.8191 Intermediate Similarity NPC3032
0.8191 Intermediate Similarity NPC473319
0.8191 Intermediate Similarity NPC131104
0.8163 Intermediate Similarity NPC475765
0.8163 Intermediate Similarity NPC475785
0.8152 Intermediate Similarity NPC105895
0.8152 Intermediate Similarity NPC34984
0.8152 Intermediate Similarity NPC25037
0.8137 Intermediate Similarity NPC327093
0.8113 Intermediate Similarity NPC477489
0.8105 Intermediate Similarity NPC61688
0.8095 Intermediate Similarity NPC470622
0.8061 Intermediate Similarity NPC17336
0.8043 Intermediate Similarity NPC15091
0.8043 Intermediate Similarity NPC269684
0.8039 Intermediate Similarity NPC225238
0.8039 Intermediate Similarity NPC34562
0.8022 Intermediate Similarity NPC50658
0.8 Intermediate Similarity NPC477614
0.8 Intermediate Similarity NPC471221
0.8 Intermediate Similarity NPC226491
0.8 Intermediate Similarity NPC73013
0.7981 Intermediate Similarity NPC126753
0.798 Intermediate Similarity NPC116683
0.7979 Intermediate Similarity NPC80700
0.7979 Intermediate Similarity NPC474215
0.7979 Intermediate Similarity NPC475729
0.7978 Intermediate Similarity NPC112463
0.7959 Intermediate Similarity NPC247877
0.7959 Intermediate Similarity NPC309127
0.7941 Intermediate Similarity NPC80640
0.7941 Intermediate Similarity NPC471254
0.7938 Intermediate Similarity NPC216137
0.7938 Intermediate Similarity NPC475878
0.7935 Intermediate Similarity NPC61107
0.7935 Intermediate Similarity NPC289486
0.7921 Intermediate Similarity NPC80417
0.7917 Intermediate Similarity NPC477440
0.7917 Intermediate Similarity NPC24705
0.7917 Intermediate Similarity NPC56962
0.7917 Intermediate Similarity NPC477443
0.7912 Intermediate Similarity NPC472951
0.7912 Intermediate Similarity NPC472943
0.7905 Intermediate Similarity NPC316930
0.79 Intermediate Similarity NPC266417
0.79 Intermediate Similarity NPC471241
0.7889 Intermediate Similarity NPC31031
0.7889 Intermediate Similarity NPC472608
0.7889 Intermediate Similarity NPC243594
0.7879 Intermediate Similarity NPC62407
0.7879 Intermediate Similarity NPC470031
0.7879 Intermediate Similarity NPC287354
0.7872 Intermediate Similarity NPC477205
0.7872 Intermediate Similarity NPC131350
0.7872 Intermediate Similarity NPC473350
0.7857 Intermediate Similarity NPC476189
0.7835 Intermediate Similarity NPC477442
0.7835 Intermediate Similarity NPC477433
0.7835 Intermediate Similarity NPC77756
0.7835 Intermediate Similarity NPC477444
0.783 Intermediate Similarity NPC87393
0.783 Intermediate Similarity NPC310546
0.783 Intermediate Similarity NPC320475
0.783 Intermediate Similarity NPC321661
0.7826 Intermediate Similarity NPC474870
0.7826 Intermediate Similarity NPC475743
0.7826 Intermediate Similarity NPC271572
0.7812 Intermediate Similarity NPC236459
0.78 Intermediate Similarity NPC477264
0.78 Intermediate Similarity NPC256227
0.7789 Intermediate Similarity NPC302111
0.7789 Intermediate Similarity NPC476717
0.7789 Intermediate Similarity NPC248216
0.7789 Intermediate Similarity NPC228593
0.7789 Intermediate Similarity NPC235196
0.7788 Intermediate Similarity NPC100078
0.7788 Intermediate Similarity NPC301787
0.7788 Intermediate Similarity NPC267637
0.7778 Intermediate Similarity NPC470424
0.7778 Intermediate Similarity NPC470423
0.7778 Intermediate Similarity NPC157571
0.7778 Intermediate Similarity NPC143250
0.7778 Intermediate Similarity NPC477492
0.7767 Intermediate Similarity NPC244969
0.7767 Intermediate Similarity NPC470172
0.7767 Intermediate Similarity NPC213528
0.7766 Intermediate Similarity NPC9060
0.7766 Intermediate Similarity NPC473336
0.7766 Intermediate Similarity NPC181871
0.7766 Intermediate Similarity NPC471044
0.7757 Intermediate Similarity NPC66513
0.7757 Intermediate Similarity NPC471431
0.7755 Intermediate Similarity NPC52756
0.7742 Intermediate Similarity NPC477447
0.7742 Intermediate Similarity NPC470155
0.7742 Intermediate Similarity NPC477446
0.7736 Intermediate Similarity NPC207693
0.7723 Intermediate Similarity NPC472273
0.7717 Intermediate Similarity NPC125366
0.7714 Intermediate Similarity NPC273189
0.7714 Intermediate Similarity NPC138908
0.7714 Intermediate Similarity NPC158367
0.7714 Intermediate Similarity NPC166079
0.7714 Intermediate Similarity NPC470587
0.7714 Intermediate Similarity NPC158051
0.7714 Intermediate Similarity NPC119628
0.7714 Intermediate Similarity NPC184805
0.7714 Intermediate Similarity NPC200957
0.7714 Intermediate Similarity NPC222833
0.7714 Intermediate Similarity NPC306776
0.7708 Intermediate Similarity NPC202937
0.7708 Intermediate Similarity NPC239938
0.7708 Intermediate Similarity NPC263802
0.7692 Intermediate Similarity NPC26029
0.7692 Intermediate Similarity NPC471253
0.7692 Intermediate Similarity NPC473406
0.7684 Intermediate Similarity NPC476715
0.7684 Intermediate Similarity NPC474572
0.7677 Intermediate Similarity NPC475307
0.767 Intermediate Similarity NPC252614
0.7667 Intermediate Similarity NPC108840
0.7664 Intermediate Similarity NPC22709
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 NPC475630
0.7642 Intermediate Similarity NPC40716
0.7642 Intermediate Similarity NPC471430
0.7642 Intermediate Similarity NPC166993
0.7642 Intermediate Similarity NPC203974
0.7642 Intermediate Similarity NPC475234
0.7642 Intermediate Similarity NPC138219
0.764 Intermediate Similarity NPC55508
0.764 Intermediate Similarity NPC159325
0.764 Intermediate Similarity NPC168511
0.7636 Intermediate Similarity NPC477465
0.7634 Intermediate Similarity NPC470154
0.7634 Intermediate Similarity NPC58631
0.7634 Intermediate Similarity NPC470156
0.7624 Intermediate Similarity NPC476728
0.7619 Intermediate Similarity NPC328737
0.7615 Intermediate Similarity NPC476964
0.7609 Intermediate Similarity NPC80891
0.7609 Intermediate Similarity NPC320144
0.7609 Intermediate Similarity NPC201276
0.7604 Intermediate Similarity NPC215968
0.7604 Intermediate Similarity NPC472272
0.7604 Intermediate Similarity NPC155531
0.7604 Intermediate Similarity NPC92139
0.7582 Intermediate Similarity NPC307865
0.7579 Intermediate Similarity NPC50438
0.7579 Intermediate Similarity NPC475689
0.7579 Intermediate Similarity NPC65133
0.7573 Intermediate Similarity NPC477656
0.7573 Intermediate Similarity NPC477655
0.7573 Intermediate Similarity NPC293866
0.757 Intermediate Similarity NPC471626
0.757 Intermediate Similarity NPC469826
0.757 Intermediate Similarity NPC273155
0.757 Intermediate Similarity NPC231566
0.757 Intermediate Similarity NPC262567
0.757 Intermediate Similarity NPC473688

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC163685 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 NPD6118 Approved
0.75 Intermediate Similarity NPD6115 Approved
0.75 Intermediate Similarity NPD6697 Approved
0.7407 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7363 Intermediate Similarity NPD3703 Phase 2
0.7333 Intermediate Similarity NPD1700 Approved
0.729 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7283 Intermediate Similarity NPD6117 Approved
0.7204 Intermediate Similarity NPD6116 Phase 1
0.7065 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7027 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7027 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.6964 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6897 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6893 Remote Similarity NPD8034 Phase 2
0.6893 Remote Similarity NPD8035 Phase 2
0.6848 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6848 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6813 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6813 Remote Similarity NPD3699 Clinical (unspecified phase)
0.68 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6762 Remote Similarity NPD7748 Approved
0.6731 Remote Similarity NPD7515 Phase 2
0.6729 Remote Similarity NPD7902 Approved
0.6696 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6694 Remote Similarity NPD8328 Phase 3
0.6667 Remote Similarity NPD6921 Approved
0.6667 Remote Similarity NPD5777 Approved
0.6638 Remote Similarity NPD8133 Approved
0.6632 Remote Similarity NPD3702 Approved
0.6607 Remote Similarity NPD6008 Approved
0.6559 Remote Similarity NPD4245 Approved
0.6559 Remote Similarity NPD4244 Approved
0.6522 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6522 Remote Similarity NPD5360 Phase 3
0.6489 Remote Similarity NPD6081 Approved
0.6484 Remote Similarity NPD4224 Phase 2
0.648 Remote Similarity NPD7736 Approved
0.6471 Remote Similarity NPD7115 Discovery
0.646 Remote Similarity NPD6675 Approved
0.646 Remote Similarity NPD5739 Approved
0.646 Remote Similarity NPD6402 Approved
0.646 Remote Similarity NPD7128 Approved
0.6452 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6452 Remote Similarity NPD3698 Phase 2
0.6449 Remote Similarity NPD7900 Approved
0.6449 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6435 Remote Similarity NPD6372 Approved
0.6435 Remote Similarity NPD6373 Approved
0.641 Remote Similarity NPD8297 Approved
0.64 Remote Similarity NPD1779 Approved
0.64 Remote Similarity NPD1780 Approved
0.6383 Remote Similarity NPD4789 Approved
0.6371 Remote Similarity NPD7492 Approved
0.6364 Remote Similarity NPD7638 Approved
0.6356 Remote Similarity NPD4632 Approved
0.6355 Remote Similarity NPD8171 Discontinued
0.6348 Remote Similarity NPD6899 Approved
0.6348 Remote Similarity NPD6881 Approved
0.6348 Remote Similarity NPD7320 Approved
0.6325 Remote Similarity NPD6649 Approved
0.6325 Remote Similarity NPD6650 Approved
0.632 Remote Similarity NPD6616 Approved
0.632 Remote Similarity NPD7507 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
0.63 Remote Similarity NPD6928 Phase 2
0.6299 Remote Similarity NPD7319 Approved
0.629 Remote Similarity NPD7604 Phase 2
0.6275 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6275 Remote Similarity NPD3669 Approved
0.627 Remote Similarity NPD7078 Approved
0.627 Remote Similarity NPD8293 Discontinued
0.6263 Remote Similarity NPD3671 Phase 1
0.6261 Remote Similarity NPD5697 Approved
0.6261 Remote Similarity NPD5701 Approved
0.625 Remote Similarity NPD6940 Discontinued
0.6239 Remote Similarity NPD6883 Approved
0.6239 Remote Similarity NPD7102 Approved
0.6239 Remote Similarity NPD7290 Approved
0.621 Remote Similarity NPD6370 Approved
0.6204 Remote Similarity NPD6399 Phase 3
0.6198 Remote Similarity NPD6009 Approved
0.6196 Remote Similarity NPD3171 Clinical (unspecified phase)
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 NPD6013 Approved
0.6154 Remote Similarity NPD6012 Approved
0.6154 Remote Similarity NPD6014 Approved
0.6146 Remote Similarity NPD4758 Discontinued
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 NPD5364 Discontinued
0.6087 Remote Similarity NPD371 Approved
0.608 Remote Similarity NPD5988 Approved
0.6075 Remote Similarity NPD5328 Approved
0.6068 Remote Similarity NPD6011 Approved
0.6063 Remote Similarity NPD6336 Discontinued
0.605 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6042 Remote Similarity NPD7532 Clinical (unspecified phase)
0.5982 Remote Similarity NPD4755 Approved
0.5982 Remote Similarity NPD6083 Phase 2
0.5982 Remote Similarity NPD6084 Phase 2
0.5968 Remote Similarity NPD7516 Approved
0.5963 Remote Similarity NPD6079 Approved
0.5946 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5943 Remote Similarity NPD3618 Phase 1
0.5932 Remote Similarity NPD6686 Approved
0.5929 Remote Similarity NPD4225 Approved
0.5893 Remote Similarity NPD4697 Phase 3
0.5888 Remote Similarity NPD3573 Approved
0.5887 Remote Similarity NPD7327 Approved
0.5887 Remote Similarity NPD7328 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 NPD8296 Approved
0.5873 Remote Similarity NPD8335 Approved
0.5873 Remote Similarity NPD8517 Approved
0.5873 Remote Similarity NPD8379 Approved
0.5873 Remote Similarity NPD8513 Phase 3
0.5873 Remote Similarity NPD8380 Approved
0.5873 Remote Similarity NPD8378 Approved
0.5873 Remote Similarity NPD8516 Approved
0.5873 Remote Similarity NPD8515 Approved
0.5854 Remote Similarity NPD6274 Approved
0.5846 Remote Similarity NPD6033 Approved
0.584 Remote Similarity NPD7100 Approved
0.584 Remote Similarity NPD7101 Approved
0.5833 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5833 Remote Similarity NPD4634 Approved
0.5818 Remote Similarity NPD6411 Approved
0.581 Remote Similarity NPD4788 Approved
0.5794 Remote Similarity NPD8377 Approved
0.5794 Remote Similarity NPD8294 Approved
0.5789 Remote Similarity NPD5696 Approved
0.5784 Remote Similarity NPD4802 Phase 2
0.5784 Remote Similarity NPD4238 Approved
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
0.5763 Remote Similarity NPD6920 Discontinued
0.576 Remote Similarity NPD6335 Approved
0.5755 Remote Similarity NPD4786 Approved
0.5752 Remote Similarity NPD5222 Approved
0.5752 Remote Similarity NPD5221 Approved
0.5752 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5748 Remote Similarity NPD6909 Approved
0.5748 Remote Similarity NPD8033 Approved
0.5748 Remote Similarity NPD6908 Approved
0.5748 Remote Similarity NPD6291 Clinical (unspecified phase)
0.5745 Remote Similarity NPD7909 Approved
0.5726 Remote Similarity NPD6868 Approved
0.5726 Remote Similarity NPD5175 Approved
0.5726 Remote Similarity NPD5174 Approved
0.5714 Remote Similarity NPD4787 Phase 1
0.5714 Remote Similarity NPD3667 Approved
0.5702 Remote Similarity NPD5173 Approved
0.57 Remote Similarity NPD1810 Approved
0.57 Remote Similarity NPD1811 Approved
0.569 Remote Similarity NPD5223 Approved
0.569 Remote Similarity NPD5344 Discontinued
0.568 Remote Similarity NPD6317 Approved
0.5678 Remote Similarity NPD5141 Approved
0.5678 Remote Similarity NPD4057 Clinical (unspecified phase)
0.5678 Remote Similarity NPD4056 Clinical (unspecified phase)
0.567 Remote Similarity NPD229 Approved
0.5664 Remote Similarity NPD5695 Phase 3
0.5659 Remote Similarity NPD6067 Discontinued
0.5648 Remote Similarity NPD7334 Approved
0.5648 Remote Similarity NPD6409 Approved
0.5648 Remote Similarity NPD6684 Approved
0.5648 Remote Similarity NPD5330 Approved
0.5648 Remote Similarity NPD7521 Approved
0.5648 Remote Similarity NPD7146 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 NPD7285 Clinical (unspecified phase)
0.5636 Remote Similarity NPD6101 Approved

Structure

External Identifiers

PubChem CID   11591179
ChEMBL   CHEMBL501175
ZINC  

Physicochemical Properties

Molecular Weight:  484.32
ALogP:  1.3041
MLogP:  4.21
XLogP:  5.02
# Rotatable Bonds:  8
Polar Surface Area:  76.13
# H-Bond Aceptor:  5
# H-Bond Donor:  1
# Rings:  7
# Heavy Atoms:  35

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs