Natural Product: NPC475211

Natural Product ID:  NPC475211
Common Name:   12Alpha-Acetoxy-16Beta-(3'-Hydroxypentanoyloxy)-20,24-Dimethyl-24-Oxoscalarane-25-Al
IUPAC Name:   [(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] 3-hydroxypentanoate
Synonyms:  
Molecular Formula:   C34H54O7
Standard InCHIKey:  MIYXPSHQNVQLNU-HXRZUVALSA-N
Standard InCHI:  InChI=1S/C34H54O7/c1-9-22(38)16-29(39)41-24-17-27-33(7)15-12-25-31(5,10-2)13-11-14-32(25,6)26(33)18-28(40-21(4)37)34(27,8)23(19-35)30(24)20(3)36/h19,22-28,30,38H,9-18H2,1-8H3/t22?,23-,24-,25-,26+,27-,28-,30-,31-,32-,33+,34+/m0/s1
Canonical SMILES:  CCC(CC(=O)O[C@H]1C[C@@H]2[C@]([C@H]([C@@H]1C(=O)C)C=O)(C)[C@@H](OC(=O)C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)CC)O
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
NPO7020 Strepsichordaia lendenfeldi Species Thorectidae Eukaryota PMID[1431942]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT168 Cell Line P388 Mus musculus IC50 = 0.5 ug/ml 12105963
NPT81 Cell Line A549 Homo sapiens IC50 = 0.5 ug/ml 20625154

  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 NPC475211 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
1.0 High Similarity NPC88337
0.9762 High Similarity NPC131104
0.9762 High Similarity NPC3032
0.9762 High Similarity NPC473319
0.9405 High Similarity NPC474572
0.9294 High Similarity NPC83242
0.9286 High Similarity NPC181871
0.9286 High Similarity NPC219535
0.9286 High Similarity NPC237938
0.9286 High Similarity NPC9060
0.9195 High Similarity NPC471459
0.9195 High Similarity NPC67653
0.8621 High Similarity NPC473299
0.8621 High Similarity NPC477434
0.8495 Intermediate Similarity NPC287354
0.8495 Intermediate Similarity NPC62407
0.8478 Intermediate Similarity NPC476189
0.8409 Intermediate Similarity NPC473336
0.8409 Intermediate Similarity NPC471044
0.8333 Intermediate Similarity NPC474020
0.8333 Intermediate Similarity NPC470920
0.8315 Intermediate Similarity NPC477205
0.8315 Intermediate Similarity NPC473350
0.8295 Intermediate Similarity NPC15091
0.8276 Intermediate Similarity NPC476071
0.8242 Intermediate Similarity NPC236459
0.8222 Intermediate Similarity NPC248216
0.8222 Intermediate Similarity NPC120395
0.8211 Intermediate Similarity NPC163685
0.8182 Intermediate Similarity NPC289486
0.8182 Intermediate Similarity NPC61107
0.8152 Intermediate Similarity NPC477440
0.8152 Intermediate Similarity NPC61688
0.8152 Intermediate Similarity NPC477443
0.814 Intermediate Similarity NPC31031
0.814 Intermediate Similarity NPC243594
0.8111 Intermediate Similarity NPC62572
0.8111 Intermediate Similarity NPC131350
0.8105 Intermediate Similarity NPC82633
0.8068 Intermediate Similarity NPC475743
0.8065 Intermediate Similarity NPC477444
0.8065 Intermediate Similarity NPC185529
0.8065 Intermediate Similarity NPC477433
0.8065 Intermediate Similarity NPC477442
0.8065 Intermediate Similarity NPC472146
0.8022 Intermediate Similarity NPC302111
0.8021 Intermediate Similarity NPC235109
0.8 Intermediate Similarity NPC469982
0.8 Intermediate Similarity NPC34984
0.8 Intermediate Similarity NPC25037
0.8 Intermediate Similarity NPC319909
0.7979 Intermediate Similarity NPC475878
0.7978 Intermediate Similarity NPC268040
0.7957 Intermediate Similarity NPC200580
0.7955 Intermediate Similarity NPC261616
0.7938 Intermediate Similarity NPC472145
0.7935 Intermediate Similarity NPC252714
0.7931 Intermediate Similarity NPC472608
0.7912 Intermediate Similarity NPC477445
0.7907 Intermediate Similarity NPC108840
0.79 Intermediate Similarity NPC282233
0.79 Intermediate Similarity NPC95585
0.7879 Intermediate Similarity NPC52899
0.7879 Intermediate Similarity NPC46848
0.7879 Intermediate Similarity NPC163963
0.7879 Intermediate Similarity NPC289148
0.7872 Intermediate Similarity NPC77756
0.7872 Intermediate Similarity NPC470114
0.7865 Intermediate Similarity NPC48756
0.7865 Intermediate Similarity NPC50658
0.7865 Intermediate Similarity NPC280781
0.7864 Intermediate Similarity NPC87393
0.7857 Intermediate Similarity NPC472144
0.7857 Intermediate Similarity NPC471038
0.7849 Intermediate Similarity NPC477614
0.7849 Intermediate Similarity NPC226491
0.7849 Intermediate Similarity NPC471221
0.7841 Intermediate Similarity NPC201276
0.7841 Intermediate Similarity NPC320144
0.7841 Intermediate Similarity NPC80891
0.7835 Intermediate Similarity NPC193785
0.7835 Intermediate Similarity NPC329910
0.7835 Intermediate Similarity NPC219353
0.7822 Intermediate Similarity NPC98603
0.7822 Intermediate Similarity NPC327093
0.7816 Intermediate Similarity NPC112463
0.7812 Intermediate Similarity NPC309127
0.7812 Intermediate Similarity NPC247877
0.781 Intermediate Similarity NPC157571
0.7802 Intermediate Similarity NPC50438
0.7802 Intermediate Similarity NPC475689
0.78 Intermediate Similarity NPC286519
0.78 Intermediate Similarity NPC275990
0.78 Intermediate Similarity NPC148628
0.78 Intermediate Similarity NPC470172
0.78 Intermediate Similarity NPC76866
0.78 Intermediate Similarity NPC214946
0.78 Intermediate Similarity NPC246736
0.78 Intermediate Similarity NPC88203
0.78 Intermediate Similarity NPC304832
0.7791 Intermediate Similarity NPC179858
0.7789 Intermediate Similarity NPC52756
0.7788 Intermediate Similarity NPC470622
0.7788 Intermediate Similarity NPC66513
0.7778 Intermediate Similarity NPC30583
0.7778 Intermediate Similarity NPC293890
0.7778 Intermediate Similarity NPC293866
0.7778 Intermediate Similarity NPC94906
0.7778 Intermediate Similarity NPC287676
0.7766 Intermediate Similarity NPC56962
0.7766 Intermediate Similarity NPC24705
0.7732 Intermediate Similarity NPC470229
0.7732 Intermediate Similarity NPC470232
0.7727 Intermediate Similarity NPC324700
0.7727 Intermediate Similarity NPC185465
0.7727 Intermediate Similarity NPC80089
0.7727 Intermediate Similarity NPC224802
0.7727 Intermediate Similarity NPC26029
0.7727 Intermediate Similarity NPC34046
0.7727 Intermediate Similarity NPC171426
0.7723 Intermediate Similarity NPC216114
0.7723 Intermediate Similarity NPC139347
0.7723 Intermediate Similarity NPC473406
0.7723 Intermediate Similarity NPC87927
0.7723 Intermediate Similarity NPC96217
0.7723 Intermediate Similarity NPC225238
0.7708 Intermediate Similarity NPC224060
0.7708 Intermediate Similarity NPC471902
0.7708 Intermediate Similarity NPC244356
0.7708 Intermediate Similarity NPC199543
0.7708 Intermediate Similarity NPC473690
0.7708 Intermediate Similarity NPC474379
0.7708 Intermediate Similarity NPC287118
0.7701 Intermediate Similarity NPC471046
0.77 Intermediate Similarity NPC148279
0.77 Intermediate Similarity NPC75941
0.7692 Intermediate Similarity NPC320475
0.7692 Intermediate Similarity NPC321661
0.7684 Intermediate Similarity NPC18536
0.7684 Intermediate Similarity NPC50443
0.7684 Intermediate Similarity NPC476296
0.7677 Intermediate Similarity NPC38471
0.7677 Intermediate Similarity NPC98837
0.7677 Intermediate Similarity NPC472028
0.7677 Intermediate Similarity NPC16911
0.7677 Intermediate Similarity NPC162459
0.7677 Intermediate Similarity NPC20479
0.7677 Intermediate Similarity NPC78427
0.7677 Intermediate Similarity NPC28864
0.7677 Intermediate Similarity NPC474793
0.7677 Intermediate Similarity NPC38296
0.7677 Intermediate Similarity NPC89099
0.7674 Intermediate Similarity NPC159325
0.7674 Intermediate Similarity NPC168511
0.767 Intermediate Similarity NPC176949
0.767 Intermediate Similarity NPC201908
0.767 Intermediate Similarity NPC471246
0.7667 Intermediate Similarity NPC73515
0.766 Intermediate Similarity NPC476379
0.766 Intermediate Similarity NPC476435
0.7653 Intermediate Similarity NPC477264
0.7653 Intermediate Similarity NPC475785
0.7653 Intermediate Similarity NPC116683
0.7653 Intermediate Similarity NPC200054
0.7653 Intermediate Similarity NPC29410
0.7653 Intermediate Similarity NPC475765
0.7647 Intermediate Similarity NPC84928
0.764 Intermediate Similarity NPC73013
0.764 Intermediate Similarity NPC220379
0.7634 Intermediate Similarity NPC476717
0.7634 Intermediate Similarity NPC477441
0.7629 Intermediate Similarity NPC272635
0.7629 Intermediate Similarity NPC47853
0.7629 Intermediate Similarity NPC470385
0.7629 Intermediate Similarity NPC475118
0.7629 Intermediate Similarity NPC470386
0.7629 Intermediate Similarity NPC169751
0.7624 Intermediate Similarity NPC471254
0.7624 Intermediate Similarity NPC124544
0.7624 Intermediate Similarity NPC80640
0.7619 Intermediate Similarity NPC100908
0.7614 Intermediate Similarity NPC471151
0.7614 Intermediate Similarity NPC221420
0.7614 Intermediate Similarity NPC298168
0.7614 Intermediate Similarity NPC477918
0.7614 Intermediate Similarity NPC143133
0.7609 Intermediate Similarity NPC105895
0.7604 Intermediate Similarity NPC471901
0.7604 Intermediate Similarity NPC475416
0.7604 Intermediate Similarity NPC198054
0.76 Intermediate Similarity NPC80417
0.76 Intermediate Similarity NPC475385
0.76 Intermediate Similarity NPC475202
0.76 Intermediate Similarity NPC475392
0.7596 Intermediate Similarity NPC469826
0.7596 Intermediate Similarity NPC316930
0.7586 Intermediate Similarity NPC159789
0.7582 Intermediate Similarity NPC208912
0.7582 Intermediate Similarity NPC2096
0.7576 Intermediate Similarity NPC472273

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC475211 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
0.7727 Intermediate Similarity NPD6115 Approved
0.7727 Intermediate Similarity NPD6697 Approved
0.7727 Intermediate Similarity NPD6114 Approved
0.7727 Intermediate Similarity NPD6118 Approved
0.7586 Intermediate Similarity NPD3703 Phase 2
0.75 Intermediate Similarity NPD6117 Approved
0.7423 Intermediate Similarity NPD8035 Phase 2
0.7423 Intermediate Similarity NPD8034 Phase 2
0.7416 Intermediate Similarity NPD6116 Phase 1
0.7273 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7264 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7228 Intermediate Similarity NPD7902 Approved
0.7207 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.71 Intermediate Similarity NPD7748 Approved
0.7045 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.7045 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7011 Intermediate Similarity NPD3699 Clinical (unspecified phase)
0.7011 Intermediate Similarity NPD3700 Clinical (unspecified phase)
0.6983 Remote Similarity NPD8328 Phase 3
0.6981 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6979 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6931 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6931 Remote Similarity NPD7900 Approved
0.69 Remote Similarity NPD7515 Phase 2
0.6854 Remote Similarity NPD5777 Approved
0.6742 Remote Similarity NPD4244 Approved
0.6742 Remote Similarity NPD4245 Approved
0.6667 Remote Similarity NPD6081 Approved
0.6667 Remote Similarity NPD4224 Phase 2
0.663 Remote Similarity NPD3702 Approved
0.6629 Remote Similarity NPD3698 Phase 2
0.6577 Remote Similarity NPD6372 Approved
0.6577 Remote Similarity NPD6373 Approved
0.6556 Remote Similarity NPD4789 Approved
0.6542 Remote Similarity NPD1700 Approved
0.6525 Remote Similarity NPD6921 Approved
0.6517 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6517 Remote Similarity NPD5360 Phase 3
0.6509 Remote Similarity NPD7638 Approved
0.6505 Remote Similarity NPD6399 Phase 3
0.6476 Remote Similarity NPD4697 Phase 3
0.6475 Remote Similarity NPD7736 Approved
0.646 Remote Similarity NPD6649 Approved
0.646 Remote Similarity NPD6650 Approved
0.6455 Remote Similarity NPD6675 Approved
0.6455 Remote Similarity NPD6402 Approved
0.6455 Remote Similarity NPD7128 Approved
0.6455 Remote Similarity NPD5739 Approved
0.6449 Remote Similarity NPD8418 Phase 2
0.6449 Remote Similarity NPD7639 Approved
0.6449 Remote Similarity NPD7640 Approved
0.6423 Remote Similarity NPD7319 Approved
0.6421 Remote Similarity NPD3671 Phase 1
0.6408 Remote Similarity NPD6411 Approved
0.6364 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6348 Remote Similarity NPD8133 Approved
0.6339 Remote Similarity NPD6881 Approved
0.6339 Remote Similarity NPD6899 Approved
0.6339 Remote Similarity NPD7320 Approved
0.633 Remote Similarity NPD7632 Discontinued
0.6316 Remote Similarity NPD8130 Phase 1
0.6311 Remote Similarity NPD7507 Approved
0.6303 Remote Similarity NPD6319 Approved
0.6289 Remote Similarity NPD6928 Phase 2
0.6264 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6263 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6263 Remote Similarity NPD3669 Approved
0.6261 Remote Similarity NPD8297 Approved
0.626 Remote Similarity NPD8293 Discontinued
0.625 Remote Similarity NPD4802 Phase 2
0.625 Remote Similarity NPD5697 Approved
0.625 Remote Similarity NPD5701 Approved
0.625 Remote Similarity NPD4238 Approved
0.623 Remote Similarity NPD7492 Approved
0.6228 Remote Similarity NPD7102 Approved
0.6228 Remote Similarity NPD7290 Approved
0.6228 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6228 Remote Similarity NPD6883 Approved
0.6224 Remote Similarity NPD1779 Approved
0.6224 Remote Similarity NPD1780 Approved
0.6214 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6214 Remote Similarity NPD6101 Approved
0.6214 Remote Similarity NPD5328 Approved
0.619 Remote Similarity NPD5779 Approved
0.619 Remote Similarity NPD5778 Approved
0.6186 Remote Similarity NPD7115 Discovery
0.6179 Remote Similarity NPD6616 Approved
0.6174 Remote Similarity NPD6869 Approved
0.6174 Remote Similarity NPD6847 Approved
0.6174 Remote Similarity NPD6617 Approved
0.6167 Remote Similarity NPD6054 Approved
0.6167 Remote Similarity NPD6059 Approved
0.6161 Remote Similarity NPD6008 Approved
0.6154 Remote Similarity NPD229 Approved
0.614 Remote Similarity NPD6014 Approved
0.614 Remote Similarity NPD6012 Approved
0.614 Remote Similarity NPD6013 Approved
0.614 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6129 Remote Similarity NPD7078 Approved
0.6129 Remote Similarity NPD4758 Discontinued
0.6121 Remote Similarity NPD6882 Approved
0.6102 Remote Similarity NPD6940 Discontinued
0.6095 Remote Similarity NPD6079 Approved
0.6082 Remote Similarity NPD5364 Discontinued
0.6078 Remote Similarity NPD3618 Phase 1
0.6068 Remote Similarity NPD4632 Approved
0.6067 Remote Similarity NPD7909 Approved
0.6066 Remote Similarity NPD6370 Approved
0.6053 Remote Similarity NPD6011 Approved
0.6038 Remote Similarity NPD8171 Discontinued
0.6034 Remote Similarity NPD6401 Clinical (unspecified phase)
0.602 Remote Similarity NPD7645 Phase 2
0.6019 Remote Similarity NPD3573 Approved
0.5984 Remote Similarity NPD6016 Approved
0.5984 Remote Similarity NPD6015 Approved
0.5965 Remote Similarity NPD5954 Clinical (unspecified phase)
0.5965 Remote Similarity NPD6412 Phase 2
0.5963 Remote Similarity NPD6083 Phase 2
0.5963 Remote Similarity NPD4755 Approved
0.5963 Remote Similarity NPD6084 Phase 2
0.5962 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5952 Remote Similarity NPD615 Clinical (unspecified phase)
0.5952 Remote Similarity NPD3729 Clinical (unspecified phase)
0.5948 Remote Similarity NPD4634 Approved
0.5935 Remote Similarity NPD5988 Approved
0.5917 Remote Similarity NPD6009 Approved
0.5909 Remote Similarity NPD4225 Approved
0.5893 Remote Similarity NPD8139 Approved
0.5893 Remote Similarity NPD8085 Approved
0.5893 Remote Similarity NPD8083 Approved
0.5893 Remote Similarity NPD8084 Approved
0.5893 Remote Similarity NPD8086 Approved
0.5893 Remote Similarity NPD8138 Approved
0.5893 Remote Similarity NPD8082 Approved
0.5887 Remote Similarity NPD7604 Phase 2
0.5882 Remote Similarity NPD4786 Approved
0.5877 Remote Similarity NPD8393 Approved
0.5872 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5872 Remote Similarity NPD5221 Approved
0.5872 Remote Similarity NPD5222 Approved
0.5856 Remote Similarity NPD5285 Approved
0.5856 Remote Similarity NPD5286 Approved
0.5856 Remote Similarity NPD4696 Approved
0.5856 Remote Similarity NPD4700 Approved
0.5854 Remote Similarity NPD5983 Phase 2
0.5842 Remote Similarity NPD3667 Approved
0.5842 Remote Similarity NPD7345 Approved
0.5841 Remote Similarity NPD8275 Approved
0.5841 Remote Similarity NPD8276 Approved
0.5833 Remote Similarity NPD6868 Approved
0.5833 Remote Similarity NPD6274 Approved
0.5824 Remote Similarity NPD9496 Clinical (unspecified phase)
0.582 Remote Similarity NPD7100 Approved
0.582 Remote Similarity NPD7101 Approved
0.5818 Remote Similarity NPD5173 Approved
0.5798 Remote Similarity NPD8298 Phase 2
0.5794 Remote Similarity NPD6336 Discontinued
0.5789 Remote Similarity NPD8081 Approved
0.5784 Remote Similarity NPD4788 Approved
0.5776 Remote Similarity NPD6686 Approved
0.5769 Remote Similarity NPD7521 Approved
0.5769 Remote Similarity NPD7334 Approved
0.5769 Remote Similarity NPD6409 Approved
0.5769 Remote Similarity NPD6684 Approved
0.5769 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5769 Remote Similarity NPD5330 Approved
0.5769 Remote Similarity NPD7146 Approved
0.5766 Remote Similarity NPD5696 Approved
0.5755 Remote Similarity NPD7285 Clinical (unspecified phase)
0.5752 Remote Similarity NPD5226 Approved
0.5752 Remote Similarity NPD5211 Phase 2
0.5752 Remote Similarity NPD4633 Approved
0.5752 Remote Similarity NPD5224 Approved
0.5752 Remote Similarity NPD5225 Approved
0.5739 Remote Similarity NPD6920 Discontinued
0.5738 Remote Similarity NPD6335 Approved
0.5726 Remote Similarity NPD8515 Approved
0.5726 Remote Similarity NPD6909 Approved
0.5726 Remote Similarity NPD6908 Approved
0.5726 Remote Similarity NPD8516 Approved
0.5726 Remote Similarity NPD8513 Phase 3
0.5726 Remote Similarity NPD8517 Approved
0.5703 Remote Similarity NPD6033 Approved
0.5702 Remote Similarity NPD5174 Approved
0.5702 Remote Similarity NPD5175 Approved
0.5684 Remote Similarity NPD7532 Clinical (unspecified phase)
0.5684 Remote Similarity NPD4787 Phase 1
0.5664 Remote Similarity NPD5223 Approved
0.566 Remote Similarity NPD6903 Approved
0.566 Remote Similarity NPD5737 Approved
0.566 Remote Similarity NPD6672 Approved
0.5656 Remote Similarity NPD6317 Approved
0.5652 Remote Similarity NPD5141 Approved
0.5648 Remote Similarity NPD7637 Suspended
0.5648 Remote Similarity NPD7983 Approved
0.5636 Remote Similarity NPD5695 Phase 3
0.5636 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5636 Remote Similarity NPD7991 Discontinued
0.5619 Remote Similarity NPD5786 Approved

Structure

External Identifiers

PubChem CID   10031019
ChEMBL   CHEMBL501098
ZINC  

Physicochemical Properties

Molecular Weight:  574.39
ALogP:  -0.0524
MLogP:  4.43
XLogP:  8.389
# Rotatable Bonds:  19
Polar Surface Area:  106.97
# H-Bond Aceptor:  7
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  41

Download Data

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