Natural Product: NPC82633

Natural Product ID:  NPC82633
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C30H46O4
Standard InCHIKey:  WBMXMSJTGDKFQT-DNWRIRKBSA-N
Standard InCHI:  InChI=1S/C30H46O4/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-17-25(3,4)19(31)9-10-26(17,5)21(27)20-22(33-20)30(28,18(29)16-24)34-23(29)32/h17-22,31H,8-16H2,1-7H3/t17-,18+,19-,20-,21+,22-,26-,27+,28-,29-,30+/m0/s1
Canonical SMILES:  O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2[C@@H]2O[C@@H]2[C@]23[C@@]1(C)CC[C@@]1([C@H]3CC(C)(C)CC1)C(=O)O2)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
NPO14533 Gomphrena macrocephala Species Amaranthaceae Eukaryota roots PMID[17125230]
NPO19352.1 Paeonia obovata var. japonica Varieties Paeoniaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT140 Organism Artemia Artemia LC50 > 700 ppm 10.1021/np50067a028
NPT924 Cell Line HSC-2 Homo sapiens IC50 = 21000 nM 17125230

  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 NPC82633 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 NPC163685
0.9888 High Similarity NPC235109
0.9326 High Similarity NPC185529
0.9326 High Similarity NPC472146
0.9043 High Similarity NPC472144
0.8936 High Similarity NPC472145
0.88 High Similarity NPC154906
0.8696 High Similarity NPC50443
0.8696 High Similarity NPC18536
0.8681 High Similarity NPC476379
0.8681 High Similarity NPC476435
0.8652 High Similarity NPC473299
0.8523 High Similarity NPC476071
0.8523 High Similarity NPC48756
0.8523 High Similarity NPC280781
0.8495 Intermediate Similarity NPC470114
0.8462 Intermediate Similarity NPC83242
0.8387 Intermediate Similarity NPC471459
0.8387 Intermediate Similarity NPC67653
0.8352 Intermediate Similarity NPC62572
0.8316 Intermediate Similarity NPC472147
0.8316 Intermediate Similarity NPC472148
0.8247 Intermediate Similarity NPC475765
0.8247 Intermediate Similarity NPC475785
0.8242 Intermediate Similarity NPC237938
0.8242 Intermediate Similarity NPC219535
0.8242 Intermediate Similarity NPC477434
0.8229 Intermediate Similarity NPC477495
0.8172 Intermediate Similarity NPC470920
0.8152 Intermediate Similarity NPC477445
0.8132 Intermediate Similarity NPC227170
0.8132 Intermediate Similarity NPC15091
0.8125 Intermediate Similarity NPC474379
0.8119 Intermediate Similarity NPC225238
0.8113 Intermediate Similarity NPC97002
0.8105 Intermediate Similarity NPC88337
0.8105 Intermediate Similarity NPC475211
0.809 Intermediate Similarity NPC73013
0.8085 Intermediate Similarity NPC131104
0.8085 Intermediate Similarity NPC471221
0.8085 Intermediate Similarity NPC3032
0.8085 Intermediate Similarity NPC473319
0.8061 Intermediate Similarity NPC116683
0.8058 Intermediate Similarity NPC126753
0.8043 Intermediate Similarity NPC105895
0.8043 Intermediate Similarity NPC25037
0.8043 Intermediate Similarity NPC34984
0.8039 Intermediate Similarity NPC327093
0.8021 Intermediate Similarity NPC475878
0.8019 Intermediate Similarity NPC477489
0.8 Intermediate Similarity NPC472951
0.8 Intermediate Similarity NPC470622
0.8 Intermediate Similarity NPC24705
0.8 Intermediate Similarity NPC61688
0.8 Intermediate Similarity NPC56962
0.8 Intermediate Similarity NPC472943
0.798 Intermediate Similarity NPC471241
0.798 Intermediate Similarity NPC266417
0.7978 Intermediate Similarity NPC243594
0.7978 Intermediate Similarity NPC472608
0.7978 Intermediate Similarity NPC31031
0.7959 Intermediate Similarity NPC17336
0.7957 Intermediate Similarity NPC131350
0.7941 Intermediate Similarity NPC34562
0.7935 Intermediate Similarity NPC269684
0.7917 Intermediate Similarity NPC77756
0.7912 Intermediate Similarity NPC475743
0.7912 Intermediate Similarity NPC271572
0.7912 Intermediate Similarity NPC50658
0.7912 Intermediate Similarity NPC474870
0.7895 Intermediate Similarity NPC477614
0.7895 Intermediate Similarity NPC226491
0.7879 Intermediate Similarity NPC256227
0.7872 Intermediate Similarity NPC302111
0.7872 Intermediate Similarity NPC235196
0.7872 Intermediate Similarity NPC228593
0.7872 Intermediate Similarity NPC475729
0.7872 Intermediate Similarity NPC80700
0.7872 Intermediate Similarity NPC474215
0.7865 Intermediate Similarity NPC143250
0.7865 Intermediate Similarity NPC112463
0.7864 Intermediate Similarity NPC100078
0.7857 Intermediate Similarity NPC247877
0.7857 Intermediate Similarity NPC309127
0.785 Intermediate Similarity NPC157571
0.7843 Intermediate Similarity NPC213528
0.7843 Intermediate Similarity NPC244969
0.7843 Intermediate Similarity NPC80640
0.7843 Intermediate Similarity NPC471254
0.7835 Intermediate Similarity NPC216137
0.783 Intermediate Similarity NPC471431
0.7826 Intermediate Similarity NPC61107
0.7826 Intermediate Similarity NPC289486
0.7826 Intermediate Similarity NPC477447
0.7826 Intermediate Similarity NPC477446
0.7826 Intermediate Similarity NPC470155
0.7822 Intermediate Similarity NPC80417
0.7812 Intermediate Similarity NPC477440
0.7812 Intermediate Similarity NPC477443
0.781 Intermediate Similarity NPC207693
0.781 Intermediate Similarity NPC316930
0.7802 Intermediate Similarity NPC125366
0.78 Intermediate Similarity NPC472273
0.7789 Intermediate Similarity NPC239938
0.7788 Intermediate Similarity NPC119628
0.7788 Intermediate Similarity NPC166079
0.7788 Intermediate Similarity NPC306776
0.7788 Intermediate Similarity NPC158051
0.7788 Intermediate Similarity NPC158367
0.7778 Intermediate Similarity NPC287354
0.7778 Intermediate Similarity NPC470031
0.7778 Intermediate Similarity NPC62407
0.7766 Intermediate Similarity NPC477205
0.7766 Intermediate Similarity NPC476715
0.7766 Intermediate Similarity NPC473350
0.7755 Intermediate Similarity NPC475307
0.7755 Intermediate Similarity NPC476189
0.7736 Intermediate Similarity NPC87393
0.7736 Intermediate Similarity NPC310546
0.7736 Intermediate Similarity NPC321661
0.7736 Intermediate Similarity NPC320475
0.7736 Intermediate Similarity NPC22709
0.7732 Intermediate Similarity NPC477442
0.7732 Intermediate Similarity NPC477433
0.7732 Intermediate Similarity NPC477444
0.7727 Intermediate Similarity NPC55508
0.7723 Intermediate Similarity NPC475876
0.7717 Intermediate Similarity NPC470156
0.7717 Intermediate Similarity NPC58631
0.7717 Intermediate Similarity NPC470154
0.7714 Intermediate Similarity NPC40716
0.7714 Intermediate Similarity NPC475630
0.7714 Intermediate Similarity NPC138219
0.7714 Intermediate Similarity NPC203974
0.7714 Intermediate Similarity NPC475234
0.7708 Intermediate Similarity NPC236459
0.7706 Intermediate Similarity NPC477465
0.77 Intermediate Similarity NPC477264
0.7692 Intermediate Similarity NPC267637
0.7692 Intermediate Similarity NPC201276
0.7692 Intermediate Similarity NPC328737
0.7692 Intermediate Similarity NPC301787
0.7692 Intermediate Similarity NPC80891
0.7685 Intermediate Similarity NPC477492
0.7684 Intermediate Similarity NPC215968
0.7684 Intermediate Similarity NPC155531
0.7684 Intermediate Similarity NPC476717
0.7684 Intermediate Similarity NPC472272
0.7684 Intermediate Similarity NPC248216
0.7677 Intermediate Similarity NPC470423
0.7677 Intermediate Similarity NPC470424
0.767 Intermediate Similarity NPC470172
0.7667 Intermediate Similarity NPC307865
0.7664 Intermediate Similarity NPC66513
0.766 Intermediate Similarity NPC181871
0.766 Intermediate Similarity NPC9060
0.766 Intermediate Similarity NPC471044
0.766 Intermediate Similarity NPC65133
0.766 Intermediate Similarity NPC473336
0.7653 Intermediate Similarity NPC52756
0.7647 Intermediate Similarity NPC477655
0.7647 Intermediate Similarity NPC477656
0.7642 Intermediate Similarity NPC262567
0.7642 Intermediate Similarity NPC473688
0.7642 Intermediate Similarity NPC469826
0.7642 Intermediate Similarity NPC231566
0.7642 Intermediate Similarity NPC471626
0.7634 Intermediate Similarity NPC268040
0.7634 Intermediate Similarity NPC60018
0.7634 Intermediate Similarity NPC2096
0.7634 Intermediate Similarity NPC121121
0.7634 Intermediate Similarity NPC202688
0.7634 Intermediate Similarity NPC154043
0.7634 Intermediate Similarity NPC208912
0.7624 Intermediate Similarity NPC470425
0.7619 Intermediate Similarity NPC200957
0.7619 Intermediate Similarity NPC222833
0.7619 Intermediate Similarity NPC273189
0.7619 Intermediate Similarity NPC477877
0.7619 Intermediate Similarity NPC138908
0.7619 Intermediate Similarity NPC184805
0.7619 Intermediate Similarity NPC470587
0.7609 Intermediate Similarity NPC134227
0.7609 Intermediate Similarity NPC261616
0.7609 Intermediate Similarity NPC477851
0.7604 Intermediate Similarity NPC263802
0.7604 Intermediate Similarity NPC202937
0.7596 Intermediate Similarity NPC471253
0.7596 Intermediate Similarity NPC473406
0.7593 Intermediate Similarity NPC474846
0.7593 Intermediate Similarity NPC469824
0.7593 Intermediate Similarity NPC469656
0.7593 Intermediate Similarity NPC469655
0.7582 Intermediate Similarity NPC171426
0.7582 Intermediate Similarity NPC324700
0.7582 Intermediate Similarity NPC80089
0.7582 Intermediate Similarity NPC26029
0.7582 Intermediate Similarity NPC34046
0.7582 Intermediate Similarity NPC224802
0.7579 Intermediate Similarity NPC474572

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC82633 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
0.7582 Intermediate Similarity NPD6118 Approved
0.7582 Intermediate Similarity NPD6114 Approved
0.7582 Intermediate Similarity NPD6697 Approved
0.7582 Intermediate Similarity NPD6115 Approved
0.7404 Intermediate Similarity NPD1700 Approved
0.7363 Intermediate Similarity NPD6117 Approved
0.7315 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7283 Intermediate Similarity NPD6116 Phase 1
0.7253 Intermediate Similarity NPD3703 Phase 2
0.7196 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7091 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7027 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.6961 Remote Similarity NPD8034 Phase 2
0.6961 Remote Similarity NPD8035 Phase 2
0.6957 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6937 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6869 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6757 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6739 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6739 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6703 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6703 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6702 Remote Similarity NPD3702 Approved
0.6696 Remote Similarity NPD8133 Approved
0.6667 Remote Similarity NPD7748 Approved
0.6636 Remote Similarity NPD7902 Approved
0.6635 Remote Similarity NPD7515 Phase 2
0.6612 Remote Similarity NPD8328 Phase 3
0.6583 Remote Similarity NPD6921 Approved
0.6559 Remote Similarity NPD5777 Approved
0.6522 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6518 Remote Similarity NPD6008 Approved
0.6465 Remote Similarity NPD1780 Approved
0.6465 Remote Similarity NPD1779 Approved
0.6452 Remote Similarity NPD4245 Approved
0.6452 Remote Similarity NPD4244 Approved
0.6422 Remote Similarity NPD7638 Approved
0.6415 Remote Similarity NPD8171 Discontinued
0.6413 Remote Similarity NPD5360 Phase 3
0.6413 Remote Similarity NPD5361 Clinical (unspecified phase)
0.64 Remote Similarity NPD7736 Approved
0.6387 Remote Similarity NPD7115 Discovery
0.6383 Remote Similarity NPD6081 Approved
0.6374 Remote Similarity NPD4224 Phase 2
0.6372 Remote Similarity NPD5739 Approved
0.6372 Remote Similarity NPD6402 Approved
0.6372 Remote Similarity NPD7128 Approved
0.6372 Remote Similarity NPD6675 Approved
0.6371 Remote Similarity NPD7507 Approved
0.6364 Remote Similarity NPD6928 Phase 2
0.6364 Remote Similarity NPD7639 Approved
0.6364 Remote Similarity NPD7640 Approved
0.6355 Remote Similarity NPD7900 Approved
0.6355 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6349 Remote Similarity NPD7319 Approved
0.6348 Remote Similarity NPD6372 Approved
0.6348 Remote Similarity NPD6373 Approved
0.6344 Remote Similarity NPD3698 Phase 2
0.6337 Remote Similarity NPD3669 Approved
0.6337 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6325 Remote Similarity NPD8297 Approved
0.6303 Remote Similarity NPD6940 Discontinued
0.629 Remote Similarity NPD7492 Approved
0.6277 Remote Similarity NPD4789 Approved
0.6271 Remote Similarity NPD4632 Approved
0.6261 Remote Similarity NPD7320 Approved
0.6261 Remote Similarity NPD6899 Approved
0.6261 Remote Similarity NPD6881 Approved
0.625 Remote Similarity NPD7632 Discontinued
0.624 Remote Similarity NPD6616 Approved
0.6239 Remote Similarity NPD6650 Approved
0.6239 Remote Similarity NPD6649 Approved
0.623 Remote Similarity NPD6054 Approved
0.623 Remote Similarity NPD6059 Approved
0.623 Remote Similarity NPD6319 Approved
0.6216 Remote Similarity NPD8418 Phase 2
0.621 Remote Similarity NPD7604 Phase 2
0.619 Remote Similarity NPD7078 Approved
0.619 Remote Similarity NPD8293 Discontinued
0.6174 Remote Similarity NPD5697 Approved
0.6174 Remote Similarity NPD5701 Approved
0.6162 Remote Similarity NPD3671 Phase 1
0.6154 Remote Similarity NPD7102 Approved
0.6154 Remote Similarity NPD371 Approved
0.6154 Remote Similarity NPD6883 Approved
0.6154 Remote Similarity NPD7290 Approved
0.6129 Remote Similarity NPD6370 Approved
0.6116 Remote Similarity NPD6009 Approved
0.6111 Remote Similarity NPD6399 Phase 3
0.6105 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6102 Remote Similarity NPD6847 Approved
0.6102 Remote Similarity NPD8130 Phase 1
0.6102 Remote Similarity NPD6617 Approved
0.6102 Remote Similarity NPD6869 Approved
0.6087 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6068 Remote Similarity NPD6013 Approved
0.6068 Remote Similarity NPD6014 Approved
0.6068 Remote Similarity NPD6012 Approved
0.605 Remote Similarity NPD6882 Approved
0.6048 Remote Similarity NPD5983 Phase 2
0.6048 Remote Similarity NPD6015 Approved
0.6048 Remote Similarity NPD6016 Approved
0.6042 Remote Similarity NPD4758 Discontinued
0.6034 Remote Similarity NPD6412 Phase 2
0.6016 Remote Similarity NPD7516 Approved
0.6 Remote Similarity NPD5364 Discontinued
0.6 Remote Similarity NPD5988 Approved
0.5984 Remote Similarity NPD6336 Discontinued
0.5983 Remote Similarity NPD6011 Approved
0.5983 Remote Similarity NPD6686 Approved
0.5982 Remote Similarity NPD4225 Approved
0.5981 Remote Similarity NPD5328 Approved
0.5966 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5941 Remote Similarity NPD7645 Phase 2
0.5935 Remote Similarity NPD7327 Approved
0.5935 Remote Similarity NPD7328 Approved
0.592 Remote Similarity NPD8335 Approved
0.592 Remote Similarity NPD8516 Approved
0.592 Remote Similarity NPD8378 Approved
0.592 Remote Similarity NPD8379 Approved
0.592 Remote Similarity NPD8515 Approved
0.592 Remote Similarity NPD8517 Approved
0.592 Remote Similarity NPD8296 Approved
0.592 Remote Similarity NPD8513 Phase 3
0.592 Remote Similarity NPD8380 Approved
0.5893 Remote Similarity NPD6083 Phase 2
0.5893 Remote Similarity NPD4755 Approved
0.5893 Remote Similarity NPD6084 Phase 2
0.5872 Remote Similarity NPD6411 Approved
0.5872 Remote Similarity NPD6079 Approved
0.5856 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5849 Remote Similarity NPD3618 Phase 1
0.584 Remote Similarity NPD8294 Approved
0.584 Remote Similarity NPD8377 Approved
0.5806 Remote Similarity NPD7909 Approved
0.5804 Remote Similarity NPD4697 Phase 3
0.5794 Remote Similarity NPD8033 Approved
0.5794 Remote Similarity NPD3573 Approved
0.5789 Remote Similarity NPD5285 Approved
0.5789 Remote Similarity NPD5286 Approved
0.5789 Remote Similarity NPD4700 Approved
0.5789 Remote Similarity NPD4696 Approved
0.5773 Remote Similarity NPD4787 Phase 1
0.5772 Remote Similarity NPD6274 Approved
0.5769 Remote Similarity NPD6033 Approved
0.576 Remote Similarity NPD7101 Approved
0.576 Remote Similarity NPD7100 Approved
0.5758 Remote Similarity NPD1811 Approved
0.5758 Remote Similarity NPD1810 Approved
0.575 Remote Similarity NPD4634 Approved
0.5741 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5739 Remote Similarity NPD5344 Discontinued
0.5729 Remote Similarity NPD229 Approved
0.5726 Remote Similarity NPD4057 Clinical (unspecified phase)
0.5726 Remote Similarity NPD4056 Clinical (unspecified phase)
0.5714 Remote Similarity NPD4788 Approved
0.5702 Remote Similarity NPD5696 Approved
0.569 Remote Similarity NPD5225 Approved
0.569 Remote Similarity NPD5224 Approved
0.569 Remote Similarity NPD5211 Phase 2
0.569 Remote Similarity NPD5226 Approved
0.569 Remote Similarity NPD4633 Approved
0.5688 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5688 Remote Similarity NPD6101 Approved
0.5686 Remote Similarity NPD4802 Phase 2
0.5686 Remote Similarity NPD4238 Approved
0.5682 Remote Similarity NPD3729 Clinical (unspecified phase)
0.568 Remote Similarity NPD6335 Approved
0.5678 Remote Similarity NPD6920 Discontinued
0.5676 Remote Similarity NPD5779 Approved
0.5676 Remote Similarity NPD5778 Approved
0.5669 Remote Similarity NPD6909 Approved
0.5669 Remote Similarity NPD6908 Approved
0.5669 Remote Similarity NPD6291 Clinical (unspecified phase)
0.5664 Remote Similarity NPD5222 Approved
0.5664 Remote Similarity NPD5221 Approved
0.5664 Remote Similarity NPD5220 Clinical (unspecified phase)
0.566 Remote Similarity NPD4786 Approved
0.5645 Remote Similarity NPD6868 Approved
0.5641 Remote Similarity NPD5175 Approved
0.5641 Remote Similarity NPD5174 Approved
0.5619 Remote Similarity NPD3667 Approved
0.5614 Remote Similarity NPD5173 Approved
0.561 Remote Similarity NPD8298 Phase 2
0.5603 Remote Similarity NPD5223 Approved
0.56 Remote Similarity NPD6317 Approved

Structure

External Identifiers

PubChem CID   177092
ChEMBL   CHEMBL465220
ZINC  

Physicochemical Properties

Molecular Weight:  470.34
ALogP:  1.5007
MLogP:  4.32
XLogP:  7.079
# Rotatable Bonds:  8
Polar Surface Area:  59.06
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  7
# Heavy Atoms:  34

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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