Natural Product: NPC4242

Natural Product ID:  NPC4242
Common Name:   Taxuspine C
IUPAC Name:  
Synonyms:   taxuspine C
Molecular Formula:   C35H42O9
Standard InCHIKey:  RDKGWOCOLMOGRF-DFVHPHDMSA-N
Standard InCHI:  InChI=1S/C35H42O9/c1-19-26(39)18-25-29(41-21(3)36)35-20(2)27(44-28(40)15-14-24-12-10-9-11-13-24)16-17-33(35,8)30(42-22(4)37)31(43-23(5)38)34(19,35)32(25,6)7/h9-15,19,25,27,29-31H,2,16-18H2,1,3-8H3/b15-14+/t19-,25+,27+,29-,30+,31+,33+,34-,35-/m1/s1
Canonical SMILES:  O=C(O[C@H]1CC[C@@]2([C@@]3(C1=C)[C@H](OC(=O)C)[C@H]1C([C@@]3([C@H](C)C(=O)C1)[C@H]([C@@H]2OC(=O)C)OC(=O)C)(C)C)C)/C=C/c1ccccc1
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
NPO33211 japanese yew Species NA NA PMID[9873389]
NPO24820 Taxus cuspidata Species Taxaceae Eukaryota Japan PMID[14987066]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT137 Cell Line L1210 Mus musculus IC50 > 10 ug/ml 12662110
NPT2 Others Unspecified IC50 > 10 ug/ml 12662110
NPT2 Others Unspecified Activity = 104 % 15711537

  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 NPC4242 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 NPC471911
0.9618 High Similarity NPC473440
0.9474 High Similarity NPC475135
0.9185 High Similarity NPC63737
0.9141 High Similarity NPC473423
0.876 High Similarity NPC469742
0.8636 High Similarity NPC195224
0.8582 High Similarity NPC472361
0.8571 High Similarity NPC225103
0.8519 High Similarity NPC475493
0.8507 High Similarity NPC473443
0.8507 High Similarity NPC472388
0.8478 Intermediate Similarity NPC184109
0.8456 Intermediate Similarity NPC472437
0.8444 Intermediate Similarity NPC472418
0.8382 Intermediate Similarity NPC472394
0.8382 Intermediate Similarity NPC209851
0.8357 Intermediate Similarity NPC475660
0.8346 Intermediate Similarity NPC473082
0.831 Intermediate Similarity NPC131966
0.831 Intermediate Similarity NPC191387
0.8273 Intermediate Similarity NPC194769
0.8273 Intermediate Similarity NPC285221
0.8271 Intermediate Similarity NPC473083
0.8252 Intermediate Similarity NPC80895
0.8252 Intermediate Similarity NPC471912
0.8248 Intermediate Similarity NPC80599
0.8248 Intermediate Similarity NPC471880
0.8235 Intermediate Similarity NPC475452
0.8235 Intermediate Similarity NPC475671
0.8214 Intermediate Similarity NPC475373
0.8209 Intermediate Similarity NPC470818
0.8201 Intermediate Similarity NPC265459
0.8201 Intermediate Similarity NPC475262
0.8201 Intermediate Similarity NPC290833
0.8194 Intermediate Similarity NPC277053
0.8194 Intermediate Similarity NPC301946
0.8188 Intermediate Similarity NPC70344
0.8188 Intermediate Similarity NPC472656
0.8182 Intermediate Similarity NPC473749
0.8175 Intermediate Similarity NPC470278
0.8169 Intermediate Similarity NPC187566
0.8158 Intermediate Similarity NPC55744
0.8156 Intermediate Similarity NPC472395
0.8156 Intermediate Similarity NPC53361
0.8156 Intermediate Similarity NPC121268
0.8156 Intermediate Similarity NPC325805
0.8156 Intermediate Similarity NPC272523
0.8156 Intermediate Similarity NPC472371
0.8154 Intermediate Similarity NPC89324
0.8129 Intermediate Similarity NPC329913
0.8129 Intermediate Similarity NPC153617
0.8129 Intermediate Similarity NPC472250
0.8121 Intermediate Similarity NPC471176
0.8112 Intermediate Similarity NPC472236
0.8112 Intermediate Similarity NPC472235
0.8106 Intermediate Similarity NPC300827
0.8106 Intermediate Similarity NPC473439
0.8102 Intermediate Similarity NPC475138
0.8102 Intermediate Similarity NPC475508
0.8099 Intermediate Similarity NPC475400
0.8095 Intermediate Similarity NPC125033
0.8085 Intermediate Similarity NPC86772
0.8085 Intermediate Similarity NPC205305
0.8085 Intermediate Similarity NPC327511
0.8071 Intermediate Similarity NPC66761
0.8071 Intermediate Similarity NPC17877
0.8071 Intermediate Similarity NPC472577
0.8071 Intermediate Similarity NPC291638
0.8071 Intermediate Similarity NPC149401
0.8071 Intermediate Similarity NPC279637
0.8071 Intermediate Similarity NPC195647
0.8071 Intermediate Similarity NPC477893
0.8069 Intermediate Similarity NPC471162
0.8069 Intermediate Similarity NPC471100
0.8069 Intermediate Similarity NPC471107
0.806 Intermediate Similarity NPC8990
0.8056 Intermediate Similarity NPC82467
0.8045 Intermediate Similarity NPC70973
0.8043 Intermediate Similarity NPC72915
0.8039 Intermediate Similarity NPC165234
0.8039 Intermediate Similarity NPC475536
0.8028 Intermediate Similarity NPC276652
0.8027 Intermediate Similarity NPC76103
0.8014 Intermediate Similarity NPC477095
0.8014 Intermediate Similarity NPC478263
0.8 Intermediate Similarity NPC469456
0.8 Intermediate Similarity NPC298547
0.8 Intermediate Similarity NPC474608
0.8 Intermediate Similarity NPC126516
0.8 Intermediate Similarity NPC324898
0.8 Intermediate Similarity NPC477369
0.8 Intermediate Similarity NPC203486
0.8 Intermediate Similarity NPC134937
0.8 Intermediate Similarity NPC48929
0.7987 Intermediate Similarity NPC475505
0.7987 Intermediate Similarity NPC475464
0.7987 Intermediate Similarity NPC475437
0.7987 Intermediate Similarity NPC475300
0.7987 Intermediate Similarity NPC473641
0.7987 Intermediate Similarity NPC473797
0.7986 Intermediate Similarity NPC140021
0.7985 Intermediate Similarity NPC12016
0.7973 Intermediate Similarity NPC254558
0.7972 Intermediate Similarity NPC184747
0.7972 Intermediate Similarity NPC79921
0.7972 Intermediate Similarity NPC48017
0.7972 Intermediate Similarity NPC473758
0.7972 Intermediate Similarity NPC211137
0.7972 Intermediate Similarity NPC147880
0.7972 Intermediate Similarity NPC4341
0.7972 Intermediate Similarity NPC473112
0.7972 Intermediate Similarity NPC473060
0.7972 Intermediate Similarity NPC473109
0.7972 Intermediate Similarity NPC473081
0.7972 Intermediate Similarity NPC200592
0.7972 Intermediate Similarity NPC43241
0.7972 Intermediate Similarity NPC251294
0.7972 Intermediate Similarity NPC473613
0.7972 Intermediate Similarity NPC476094
0.7972 Intermediate Similarity NPC473085
0.7971 Intermediate Similarity NPC3450
0.7971 Intermediate Similarity NPC147561
0.7971 Intermediate Similarity NPC122504
0.797 Intermediate Similarity NPC311175
0.797 Intermediate Similarity NPC37641
0.7959 Intermediate Similarity NPC205389
0.7945 Intermediate Similarity NPC127857
0.7945 Intermediate Similarity NPC478264
0.7943 Intermediate Similarity NPC79699
0.7943 Intermediate Similarity NPC477896
0.7943 Intermediate Similarity NPC270364
0.7941 Intermediate Similarity NPC473111
0.7941 Intermediate Similarity NPC473110
0.7939 Intermediate Similarity NPC152812
0.7939 Intermediate Similarity NPC84129
0.7931 Intermediate Similarity NPC477094
0.7931 Intermediate Similarity NPC95449
0.7931 Intermediate Similarity NPC477894
0.7931 Intermediate Similarity NPC45307
0.7931 Intermediate Similarity NPC477096
0.7926 Intermediate Similarity NPC472373
0.7919 Intermediate Similarity NPC96308
0.7919 Intermediate Similarity NPC51602
0.7917 Intermediate Similarity NPC473497
0.7917 Intermediate Similarity NPC242355
0.7917 Intermediate Similarity NPC16912
0.7917 Intermediate Similarity NPC325078
0.7917 Intermediate Similarity NPC266374
0.7917 Intermediate Similarity NPC473654
0.7902 Intermediate Similarity NPC214550
0.7902 Intermediate Similarity NPC210591
0.7902 Intermediate Similarity NPC473301
0.7902 Intermediate Similarity NPC475652
0.7891 Intermediate Similarity NPC475552
0.7891 Intermediate Similarity NPC473602
0.7891 Intermediate Similarity NPC312393
0.7887 Intermediate Similarity NPC472372
0.7887 Intermediate Similarity NPC472374
0.7885 Intermediate Similarity NPC477491
0.7881 Intermediate Similarity NPC473611
0.7877 Intermediate Similarity NPC470231
0.7868 Intermediate Similarity NPC471758
0.7868 Intermediate Similarity NPC284022
0.7868 Intermediate Similarity NPC114927
0.7862 Intermediate Similarity NPC182869
0.7857 Intermediate Similarity NPC233860
0.7852 Intermediate Similarity NPC475561
0.7852 Intermediate Similarity NPC232583
0.7852 Intermediate Similarity NPC475417
0.7852 Intermediate Similarity NPC112216
0.7852 Intermediate Similarity NPC7095
0.7852 Intermediate Similarity NPC25484
0.7847 Intermediate Similarity NPC90614
0.7847 Intermediate Similarity NPC477904
0.7847 Intermediate Similarity NPC97667
0.7847 Intermediate Similarity NPC171207
0.7847 Intermediate Similarity NPC183270
0.7838 Intermediate Similarity NPC327031
0.7832 Intermediate Similarity NPC283375
0.7832 Intermediate Similarity NPC262324
0.7832 Intermediate Similarity NPC183122
0.7829 Intermediate Similarity NPC326235
0.7829 Intermediate Similarity NPC323001
0.7817 Intermediate Similarity NPC473216
0.7817 Intermediate Similarity NPC471864
0.7817 Intermediate Similarity NPC473399
0.7817 Intermediate Similarity NPC200154
0.7815 Intermediate Similarity NPC472658
0.7815 Intermediate Similarity NPC471135
0.7815 Intermediate Similarity NPC472657
0.781 Intermediate Similarity NPC476970
0.781 Intermediate Similarity NPC45821
0.781 Intermediate Similarity NPC477366
0.7808 Intermediate Similarity NPC473673
0.7808 Intermediate Similarity NPC139067
0.7808 Intermediate Similarity NPC177340
0.7808 Intermediate Similarity NPC246480
0.7808 Intermediate Similarity NPC153214
0.7808 Intermediate Similarity NPC270498

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC4242 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
0.7969 Intermediate Similarity NPD7094 Approved
0.7969 Intermediate Similarity NPD6858 Approved
0.7823 Intermediate Similarity NPD7236 Approved
0.7799 Intermediate Similarity NPD7799 Discontinued
0.7704 Intermediate Similarity NPD7457 Clinical (unspecified phase)
0.7682 Intermediate Similarity NPD7239 Suspended
0.7483 Intermediate Similarity NPD7961 Discontinued
0.7361 Intermediate Similarity NPD6663 Approved
0.731 Intermediate Similarity NPD7966 Clinical (unspecified phase)
0.7233 Intermediate Similarity NPD7058 Phase 2
0.7233 Intermediate Similarity NPD7057 Phase 3
0.716 Intermediate Similarity NPD8127 Discontinued
0.7153 Intermediate Similarity NPD7055 Discontinued
0.7133 Intermediate Similarity NPD6007 Clinical (unspecified phase)
0.7103 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD5736 Approved
0.7068 Intermediate Similarity NPD2067 Discontinued
0.7007 Intermediate Similarity NPD8032 Phase 2
0.7 Intermediate Similarity NPD3412 Clinical (unspecified phase)
0.6993 Remote Similarity NPD8166 Discontinued
0.6978 Remote Similarity NPD7741 Discontinued
0.697 Remote Similarity NPD6685 Approved
0.6919 Remote Similarity NPD8055 Clinical (unspecified phase)
0.6906 Remote Similarity NPD7610 Discontinued
0.6899 Remote Similarity NPD7798 Approved
0.6894 Remote Similarity NPD6008 Approved
0.6889 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6887 Remote Similarity NPD7305 Phase 1
0.6879 Remote Similarity NPD6273 Approved
0.6849 Remote Similarity NPD7084 Phase 3
0.6812 Remote Similarity NPD2629 Approved
0.679 Remote Similarity NPD5760 Phase 2
0.679 Remote Similarity NPD5761 Phase 2
0.6784 Remote Similarity NPD6765 Approved
0.6784 Remote Similarity NPD8368 Discontinued
0.6784 Remote Similarity NPD6764 Approved
0.6774 Remote Similarity NPD4628 Phase 3
0.6763 Remote Similarity NPD4198 Discontinued
0.6763 Remote Similarity NPD8407 Phase 2
0.6742 Remote Similarity NPD6647 Phase 2
0.6742 Remote Similarity NPD5765 Approved
0.6741 Remote Similarity NPD2182 Approved
0.6736 Remote Similarity NPD7507 Approved
0.6736 Remote Similarity NPD6637 Approved
0.6727 Remote Similarity NPD5537 Clinical (unspecified phase)
0.6715 Remote Similarity NPD8297 Approved
0.6715 Remote Similarity NPD6912 Phase 3
0.6692 Remote Similarity NPD5909 Discontinued
0.6691 Remote Similarity NPD4766 Approved
0.669 Remote Similarity NPD3025 Approved
0.669 Remote Similarity NPD3024 Approved
0.6689 Remote Similarity NPD5735 Approved
0.6686 Remote Similarity NPD8424 Clinical (unspecified phase)
0.6686 Remote Similarity NPD8434 Phase 2
0.6686 Remote Similarity NPD7685 Pre-registration
0.6667 Remote Similarity NPD5740 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6085 Phase 2
0.6644 Remote Similarity NPD7736 Approved
0.6644 Remote Similarity NPD7008 Discontinued
0.6643 Remote Similarity NPD3317 Approved
0.663 Remote Similarity NPD7497 Discontinued
0.6629 Remote Similarity NPD6785 Approved
0.6629 Remote Similarity NPD6784 Approved
0.6624 Remote Similarity NPD6190 Approved
0.6623 Remote Similarity NPD4140 Approved
0.662 Remote Similarity NPD6319 Approved
0.662 Remote Similarity NPD7009 Phase 2
0.6619 Remote Similarity NPD6010 Discontinued
0.6617 Remote Similarity NPD5738 Clinical (unspecified phase)
0.661 Remote Similarity NPD8360 Approved
0.661 Remote Similarity NPD8361 Approved
0.661 Remote Similarity NPD8435 Approved
0.6605 Remote Similarity NPD7028 Phase 2
0.6599 Remote Similarity NPD7319 Approved
0.6597 Remote Similarity NPD3026 Approved
0.6597 Remote Similarity NPD3023 Approved
0.6581 Remote Similarity NPD5763 Approved
0.6581 Remote Similarity NPD5762 Approved
0.6575 Remote Similarity NPD5327 Phase 3
0.6575 Remote Similarity NPD7078 Approved
0.6571 Remote Similarity NPD5951 Approved
0.6565 Remote Similarity NPD7638 Approved
0.6552 Remote Similarity NPD6287 Discontinued
0.6552 Remote Similarity NPD7492 Approved
0.6547 Remote Similarity NPD4632 Approved
0.6543 Remote Similarity NPD7458 Discontinued
0.6528 Remote Similarity NPD3019 Approved
0.6522 Remote Similarity NPD6649 Approved
0.6522 Remote Similarity NPD6650 Approved
0.6519 Remote Similarity NPD7274 Clinical (unspecified phase)
0.6519 Remote Similarity NPD5048 Discontinued
0.6515 Remote Similarity NPD7640 Approved
0.6515 Remote Similarity NPD2066 Phase 3
0.6515 Remote Similarity NPD7639 Approved
0.6512 Remote Similarity NPD8470 Clinical (unspecified phase)
0.6507 Remote Similarity NPD6616 Approved
0.6506 Remote Similarity NPD4965 Approved
0.6506 Remote Similarity NPD4966 Approved
0.6506 Remote Similarity NPD4967 Phase 2
0.6503 Remote Similarity NPD6054 Approved
0.65 Remote Similarity NPD7004 Clinical (unspecified phase)
0.649 Remote Similarity NPD3764 Approved
0.6486 Remote Similarity NPD3094 Phase 2
0.6485 Remote Similarity NPD7819 Suspended
0.6475 Remote Similarity NPD1609 Clinical (unspecified phase)
0.6474 Remote Similarity NPD6004 Phase 3
0.6474 Remote Similarity NPD6005 Phase 3
0.6474 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6474 Remote Similarity NPD6002 Phase 3
0.6474 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6474 Remote Similarity NPD7702 Clinical (unspecified phase)
0.645 Remote Similarity NPD7199 Phase 2
0.6444 Remote Similarity NPD164 Approved
0.6438 Remote Similarity NPD3092 Approved
0.6438 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6434 Remote Similarity NPD6065 Approved
0.6429 Remote Similarity NPD6234 Discontinued
0.6429 Remote Similarity NPD6353 Approved
0.6424 Remote Similarity NPD37 Approved
0.6423 Remote Similarity NPD7320 Approved
0.6423 Remote Similarity NPD6881 Approved
0.6423 Remote Similarity NPD6899 Approved
0.642 Remote Similarity NPD6980 Clinical (unspecified phase)
0.6414 Remote Similarity NPD5125 Phase 3
0.6414 Remote Similarity NPD2932 Approved
0.6414 Remote Similarity NPD5126 Approved
0.6414 Remote Similarity NPD6370 Approved
0.6412 Remote Similarity NPD1989 Approved
0.641 Remote Similarity NPD2438 Suspended
0.6408 Remote Similarity NPD6009 Approved
0.6408 Remote Similarity NPD7115 Discovery
0.6404 Remote Similarity NPD8150 Discontinued
0.6403 Remote Similarity NPD8130 Phase 1
0.6403 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6395 Remote Similarity NPD7473 Discontinued
0.6393 Remote Similarity NPD8485 Approved
0.6392 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6385 Remote Similarity NPD5122 Clinical (unspecified phase)
0.6378 Remote Similarity NPD6903 Approved
0.6377 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6377 Remote Similarity NPD6373 Approved
0.6377 Remote Similarity NPD6372 Approved
0.6374 Remote Similarity NPD7184 Clinical (unspecified phase)
0.637 Remote Similarity NPD1930 Approved
0.637 Remote Similarity NPD7604 Phase 2
0.637 Remote Similarity NPD1931 Clinical (unspecified phase)
0.637 Remote Similarity NPD1929 Approved
0.6364 Remote Similarity NPD6355 Discontinued
0.6364 Remote Similarity NPD4230 Clinical (unspecified phase)
0.6364 Remote Similarity NPD8658 Clinical (unspecified phase)
0.6357 Remote Similarity NPD6882 Approved
0.6357 Remote Similarity NPD6053 Discontinued
0.6352 Remote Similarity NPD4110 Phase 3
0.6352 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6351 Remote Similarity NPD8293 Discontinued
0.635 Remote Similarity NPD5697 Approved
0.6345 Remote Similarity NPD6015 Approved
0.6345 Remote Similarity NPD8033 Approved
0.6345 Remote Similarity NPD5983 Phase 2
0.6345 Remote Similarity NPD6016 Approved
0.6341 Remote Similarity NPD3226 Approved
0.6341 Remote Similarity NPD6591 Clinical (unspecified phase)
0.634 Remote Similarity NPD7713 Phase 3
0.6338 Remote Similarity NPD690 Clinical (unspecified phase)
0.6331 Remote Similarity NPD7290 Approved
0.6331 Remote Similarity NPD6883 Approved
0.6331 Remote Similarity NPD7102 Approved
0.6309 Remote Similarity NPD1876 Approved
0.6306 Remote Similarity NPD7137 Phase 2
0.6304 Remote Similarity NPD6011 Approved
0.6303 Remote Similarity NPD6599 Discontinued
0.6301 Remote Similarity NPD7163 Clinical (unspecified phase)
0.6301 Remote Similarity NPD5988 Approved
0.6301 Remote Similarity NPD17 Approved
0.6301 Remote Similarity NPD3095 Discontinued
0.6299 Remote Similarity NPD2979 Phase 3
0.6296 Remote Similarity NPD8389 Clinical (unspecified phase)
0.6294 Remote Similarity NPD5494 Approved
0.6291 Remote Similarity NPD7260 Phase 2
0.629 Remote Similarity NPD8486 Clinical (unspecified phase)
0.6287 Remote Similarity NPD7096 Clinical (unspecified phase)
0.6286 Remote Similarity NPD6847 Approved
0.6286 Remote Similarity NPD6869 Approved
0.6286 Remote Similarity NPD6617 Approved
0.6284 Remote Similarity NPD6336 Discontinued
0.6284 Remote Similarity NPD3972 Approved
0.6279 Remote Similarity NPD3673 Approved
0.6279 Remote Similarity NPD3672 Approved
0.6277 Remote Similarity NPD6402 Approved
0.6277 Remote Similarity NPD7128 Approved
0.6277 Remote Similarity NPD5739 Approved
0.6277 Remote Similarity NPD6675 Approved
0.6276 Remote Similarity NPD6059 Approved
0.6276 Remote Similarity NPD8294 Approved
0.6276 Remote Similarity NPD3091 Approved
0.6276 Remote Similarity NPD8377 Approved
0.6272 Remote Similarity NPD7075 Discontinued
0.6271 Remote Similarity NPD7962 Phase 2
0.6269 Remote Similarity NPD1238 Approved
0.6264 Remote Similarity NPD7879 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   15385058
ChEMBL   CHEMBL453986
ZINC  

Physicochemical Properties

Molecular Weight:  606.28
ALogP:  0.3176
MLogP:  4.32
XLogP:  6.815
# Rotatable Bonds:  17
Polar Surface Area:  122.27
# H-Bond Aceptor:  9
# H-Bond Donor:  0
# Rings:  5
# Heavy Atoms:  44

Download Data

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Biological Activities  
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