Natural Product: NPC325078

Natural Product ID:  NPC325078
Common Name:   n.a.
IUPAC Name:  
Synonyms:   Rel-Trigoheterin D
Molecular Formula:   C33H44O11
Standard InCHIKey:  QQXREVRDDYMTOR-BMFITTSNSA-N
Standard InCHI:  InChI=1S/C33H44O11/c1-16(2)32-26(41-22(35)14-13-20-11-9-8-10-12-20)18(4)33-21-15-17(3)25(40-19(5)34)31(21,39)28(37)29(6,38)24(36)23(33)27(32)42-30(7,43-32)44-33/h8-12,17-18,21,23-28,36-39H,1,13-15H2,2-7H3/t17-,18+,21+,23-,24-,25-,26-,27+,28+,29+,30?,31+,32-,33-/m0/s1
Canonical SMILES:  O=C(O[C@H]1[C@@H](C)[C@@]23OC4(O[C@]1(C(=C)C)[C@@H]([C@@H]2[C@H](O)[C@@]([C@H]([C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)C)O)O)(C)O)O4)C)CCc1ccccc1
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
NPO6609 Trigonostemon heterophyllus Species Euphorbiaceae Eukaryota PMID[22122667]
NPO6609 Trigonostemon heterophyllus Species Euphorbiaceae Eukaryota Twigs PMID[22122667]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT116 Cell Line HL-60 Homo sapiens IC50 > 10000 nM 22122667
NPT81 Cell Line A549 Homo sapiens IC50 > 10000 nM 22122667

  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 NPC325078 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
0.9231 High Similarity NPC471135
0.9103 High Similarity NPC290683
0.9103 High Similarity NPC475548
0.9103 High Similarity NPC475638
0.9071 High Similarity NPC471139
0.9041 High Similarity NPC322048
0.9041 High Similarity NPC318447
0.8973 High Similarity NPC326235
0.8973 High Similarity NPC323001
0.8919 High Similarity NPC309991
0.8919 High Similarity NPC323356
0.8919 High Similarity NPC471138
0.8919 High Similarity NPC326328
0.8844 High Similarity NPC154675
0.8828 High Similarity NPC62792
0.8725 High Similarity NPC319404
0.8699 High Similarity NPC478123
0.8699 High Similarity NPC298072
0.8681 High Similarity NPC312393
0.8675 High Similarity NPC478124
0.863 High Similarity NPC476173
0.8497 Intermediate Similarity NPC478125
0.8493 Intermediate Similarity NPC327031
0.8477 Intermediate Similarity NPC49297
0.8411 Intermediate Similarity NPC181924
0.8397 Intermediate Similarity NPC40138
0.8312 Intermediate Similarity NPC275477
0.8312 Intermediate Similarity NPC477188
0.8312 Intermediate Similarity NPC43304
0.8312 Intermediate Similarity NPC477190
0.8311 Intermediate Similarity NPC76103
0.8299 Intermediate Similarity NPC240115
0.8278 Intermediate Similarity NPC471176
0.8269 Intermediate Similarity NPC325732
0.8269 Intermediate Similarity NPC324769
0.8264 Intermediate Similarity NPC473440
0.8258 Intermediate Similarity NPC66193
0.8227 Intermediate Similarity NPC159811
0.8212 Intermediate Similarity NPC146310
0.8205 Intermediate Similarity NPC471134
0.82 Intermediate Similarity NPC96308
0.8194 Intermediate Similarity NPC475536
0.8194 Intermediate Similarity NPC165234
0.8188 Intermediate Similarity NPC474564
0.8176 Intermediate Similarity NPC478263
0.8163 Intermediate Similarity NPC34943
0.8162 Intermediate Similarity NPC473871
0.8162 Intermediate Similarity NPC473870
0.8153 Intermediate Similarity NPC61891
0.8151 Intermediate Similarity NPC63737
0.8141 Intermediate Similarity NPC475505
0.8141 Intermediate Similarity NPC473641
0.8141 Intermediate Similarity NPC475300
0.8141 Intermediate Similarity NPC475464
0.8141 Intermediate Similarity NPC473797
0.8141 Intermediate Similarity NPC475437
0.8133 Intermediate Similarity NPC475417
0.8133 Intermediate Similarity NPC475561
0.8133 Intermediate Similarity NPC475218
0.8133 Intermediate Similarity NPC70236
0.8133 Intermediate Similarity NPC475447
0.8133 Intermediate Similarity NPC476092
0.8117 Intermediate Similarity NPC476784
0.8108 Intermediate Similarity NPC478264
0.8092 Intermediate Similarity NPC472658
0.8092 Intermediate Similarity NPC472657
0.8088 Intermediate Similarity NPC473889
0.8082 Intermediate Similarity NPC27377
0.8082 Intermediate Similarity NPC291599
0.8082 Intermediate Similarity NPC97947
0.8082 Intermediate Similarity NPC41481
0.8082 Intermediate Similarity NPC16912
0.8082 Intermediate Similarity NPC472576
0.8082 Intermediate Similarity NPC118080
0.8082 Intermediate Similarity NPC87448
0.8079 Intermediate Similarity NPC469415
0.8058 Intermediate Similarity NPC476971
0.8058 Intermediate Similarity NPC476972
0.8054 Intermediate Similarity NPC20255
0.8039 Intermediate Similarity NPC469422
0.8039 Intermediate Similarity NPC34066
0.8038 Intermediate Similarity NPC477491
0.8038 Intermediate Similarity NPC475567
0.8038 Intermediate Similarity NPC473557
0.8038 Intermediate Similarity NPC473468
0.8029 Intermediate Similarity NPC108286
0.8028 Intermediate Similarity NPC476976
0.8027 Intermediate Similarity NPC472236
0.8027 Intermediate Similarity NPC472235
0.8027 Intermediate Similarity NPC192658
0.8025 Intermediate Similarity NPC322420
0.8014 Intermediate Similarity NPC275592
0.8014 Intermediate Similarity NPC90614
0.8014 Intermediate Similarity NPC171207
0.8014 Intermediate Similarity NPC100913
0.8014 Intermediate Similarity NPC97667
0.8013 Intermediate Similarity NPC303429
0.8013 Intermediate Similarity NPC222102
0.8 Intermediate Similarity NPC58061
0.8 Intermediate Similarity NPC473760
0.7987 Intermediate Similarity NPC472568
0.7987 Intermediate Similarity NPC472575
0.7987 Intermediate Similarity NPC472572
0.7987 Intermediate Similarity NPC473088
0.7987 Intermediate Similarity NPC470159
0.7987 Intermediate Similarity NPC184817
0.7987 Intermediate Similarity NPC475175
0.7987 Intermediate Similarity NPC470157
0.7987 Intermediate Similarity NPC476973
0.7987 Intermediate Similarity NPC200471
0.7987 Intermediate Similarity NPC472571
0.7987 Intermediate Similarity NPC177940
0.7987 Intermediate Similarity NPC311825
0.7987 Intermediate Similarity NPC29704
0.7987 Intermediate Similarity NPC471104
0.7987 Intermediate Similarity NPC158663
0.7987 Intermediate Similarity NPC70403
0.7987 Intermediate Similarity NPC171525
0.7987 Intermediate Similarity NPC475198
0.7987 Intermediate Similarity NPC469349
0.7987 Intermediate Similarity NPC475531
0.7987 Intermediate Similarity NPC125882
0.7987 Intermediate Similarity NPC96903
0.7987 Intermediate Similarity NPC92867
0.7987 Intermediate Similarity NPC174982
0.7986 Intermediate Similarity NPC473082
0.7986 Intermediate Similarity NPC470816
0.7986 Intermediate Similarity NPC476970
0.7986 Intermediate Similarity NPC475933
0.7986 Intermediate Similarity NPC470158
0.7973 Intermediate Similarity NPC191387
0.7973 Intermediate Similarity NPC131966
0.7958 Intermediate Similarity NPC476977
0.7949 Intermediate Similarity NPC477623
0.7933 Intermediate Similarity NPC473602
0.7933 Intermediate Similarity NPC48599
0.7933 Intermediate Similarity NPC209592
0.7922 Intermediate Similarity NPC469398
0.7922 Intermediate Similarity NPC469456
0.7919 Intermediate Similarity NPC472570
0.7919 Intermediate Similarity NPC475122
0.7919 Intermediate Similarity NPC470152
0.7919 Intermediate Similarity NPC125106
0.7919 Intermediate Similarity NPC11685
0.7919 Intermediate Similarity NPC95810
0.7919 Intermediate Similarity NPC475759
0.7919 Intermediate Similarity NPC188865
0.7919 Intermediate Similarity NPC70716
0.7919 Intermediate Similarity NPC57628
0.7919 Intermediate Similarity NPC95265
0.7919 Intermediate Similarity NPC472573
0.7919 Intermediate Similarity NPC25768
0.7919 Intermediate Similarity NPC241951
0.7919 Intermediate Similarity NPC472569
0.7919 Intermediate Similarity NPC163719
0.7919 Intermediate Similarity NPC476974
0.7917 Intermediate Similarity NPC4242
0.7917 Intermediate Similarity NPC471911
0.7917 Intermediate Similarity NPC470143
0.7917 Intermediate Similarity NPC322503
0.7914 Intermediate Similarity NPC284022
0.7914 Intermediate Similarity NPC473083
0.7908 Intermediate Similarity NPC35097
0.7905 Intermediate Similarity NPC34012
0.7905 Intermediate Similarity NPC140021
0.7905 Intermediate Similarity NPC475513
0.7905 Intermediate Similarity NPC473755
0.7902 Intermediate Similarity NPC80599
0.7895 Intermediate Similarity NPC469448
0.7891 Intermediate Similarity NPC472547
0.7891 Intermediate Similarity NPC162613
0.7891 Intermediate Similarity NPC87934
0.7888 Intermediate Similarity NPC477488
0.7871 Intermediate Similarity NPC70344
0.7867 Intermediate Similarity NPC301946
0.7867 Intermediate Similarity NPC277053
0.7857 Intermediate Similarity NPC133430
0.7857 Intermediate Similarity NPC469477
0.7852 Intermediate Similarity NPC163087
0.7852 Intermediate Similarity NPC284957
0.7838 Intermediate Similarity NPC266374
0.7838 Intermediate Similarity NPC471862
0.7829 Intermediate Similarity NPC471101
0.7829 Intermediate Similarity NPC476975
0.7829 Intermediate Similarity NPC270590
0.7829 Intermediate Similarity NPC266265
0.7829 Intermediate Similarity NPC92293
0.7829 Intermediate Similarity NPC301556
0.7823 Intermediate Similarity NPC9905
0.7815 Intermediate Similarity NPC474935
0.7806 Intermediate Similarity NPC251139
0.78 Intermediate Similarity NPC471912
0.78 Intermediate Similarity NPC80895
0.7794 Intermediate Similarity NPC473860
0.7778 Intermediate Similarity NPC470245
0.7778 Intermediate Similarity NPC473214
0.7778 Intermediate Similarity NPC120728
0.7778 Intermediate Similarity NPC31829
0.7771 Intermediate Similarity NPC469399
0.7763 Intermediate Similarity NPC281717

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC325078 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
0.7622 Intermediate Similarity NPD7799 Discontinued
0.7603 Intermediate Similarity NPD7966 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7305 Intermediate Similarity NPD5126 Approved
0.7305 Intermediate Similarity NPD5125 Phase 3
0.7293 Intermediate Similarity NPD6685 Approved
0.7179 Intermediate Similarity NPD7236 Approved
0.7178 Intermediate Similarity NPD4967 Phase 2
0.7178 Intermediate Similarity NPD4966 Approved
0.7178 Intermediate Similarity NPD4965 Approved
0.716 Intermediate Similarity NPD8470 Clinical (unspecified phase)
0.7108 Intermediate Similarity NPD7199 Phase 2
0.7101 Intermediate Similarity NPD7228 Approved
0.7099 Intermediate Similarity NPD37 Approved
0.7091 Intermediate Similarity NPD6234 Discontinued
0.7075 Intermediate Similarity NPD6007 Clinical (unspecified phase)
0.7068 Intermediate Similarity NPD5765 Approved
0.7063 Intermediate Similarity NPD7239 Suspended
0.7042 Intermediate Similarity NPD7741 Discontinued
0.7029 Intermediate Similarity NPD6912 Phase 3
0.7011 Intermediate Similarity NPD8407 Phase 2
0.6972 Remote Similarity NPD7516 Approved
0.6936 Remote Similarity NPD7240 Approved
0.6936 Remote Similarity NPD7685 Pre-registration
0.6936 Remote Similarity NPD8368 Discontinued
0.6923 Remote Similarity NPD7184 Clinical (unspecified phase)
0.6918 Remote Similarity NPD7507 Approved
0.6901 Remote Similarity NPD7328 Approved
0.6901 Remote Similarity NPD7327 Approved
0.6897 Remote Similarity NPD7457 Clinical (unspecified phase)
0.6892 Remote Similarity NPD7319 Approved
0.6875 Remote Similarity NPD8389 Clinical (unspecified phase)
0.6859 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6859 Remote Similarity NPD6005 Phase 3
0.6859 Remote Similarity NPD5762 Approved
0.6859 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6859 Remote Similarity NPD6004 Phase 3
0.6859 Remote Similarity NPD6002 Phase 3
0.6859 Remote Similarity NPD5763 Approved
0.6857 Remote Similarity NPD7094 Approved
0.6857 Remote Similarity NPD6858 Approved
0.6842 Remote Similarity NPD6663 Approved
0.6821 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6815 Remote Similarity NPD5738 Clinical (unspecified phase)
0.6805 Remote Similarity NPD8127 Discontinued
0.6792 Remote Similarity NPD7274 Clinical (unspecified phase)
0.6761 Remote Similarity NPD2629 Approved
0.6759 Remote Similarity NPD8033 Approved
0.6759 Remote Similarity NPD8379 Approved
0.6759 Remote Similarity NPD8378 Approved
0.6759 Remote Similarity NPD8296 Approved
0.6759 Remote Similarity NPD8335 Approved
0.6759 Remote Similarity NPD8380 Approved
0.6747 Remote Similarity NPD8455 Phase 2
0.6732 Remote Similarity NPD7961 Discontinued
0.669 Remote Similarity NPD8294 Approved
0.669 Remote Similarity NPD8377 Approved
0.6689 Remote Similarity NPD5736 Approved
0.6667 Remote Similarity NPD7028 Phase 2
0.6667 Remote Similarity NPD7057 Phase 3
0.6667 Remote Similarity NPD7058 Phase 2
0.6648 Remote Similarity NPD8434 Phase 2
0.6646 Remote Similarity NPD7266 Discontinued
0.6644 Remote Similarity NPD7503 Approved
0.6622 Remote Similarity NPD7492 Approved
0.662 Remote Similarity NPD8133 Approved
0.66 Remote Similarity NPD7736 Approved
0.6597 Remote Similarity NPD4198 Discontinued
0.6593 Remote Similarity NPD7798 Approved
0.6584 Remote Similarity NPD6190 Approved
0.6577 Remote Similarity NPD6616 Approved
0.6575 Remote Similarity NPD8435 Approved
0.6575 Remote Similarity NPD8361 Approved
0.6575 Remote Similarity NPD8360 Approved
0.6575 Remote Similarity NPD6054 Approved
0.6538 Remote Similarity NPD6355 Discontinued
0.6533 Remote Similarity NPD8293 Discontinued
0.6533 Remote Similarity NPD7078 Approved
0.6531 Remote Similarity NPD8516 Approved
0.6531 Remote Similarity NPD8513 Phase 3
0.6531 Remote Similarity NPD8517 Approved
0.6531 Remote Similarity NPD8515 Approved
0.6513 Remote Similarity NPD6085 Phase 2
0.6513 Remote Similarity NPD5740 Clinical (unspecified phase)
0.6508 Remote Similarity NPD7497 Discontinued
0.6503 Remote Similarity NPD7879 Clinical (unspecified phase)
0.6497 Remote Similarity NPD6653 Approved
0.6486 Remote Similarity NPD6370 Approved
0.6478 Remote Similarity NPD7137 Phase 2
0.6475 Remote Similarity NPD5048 Discontinued
0.6464 Remote Similarity NPD8424 Clinical (unspecified phase)
0.6463 Remote Similarity NPD6059 Approved
0.6458 Remote Similarity NPD6010 Discontinued
0.6456 Remote Similarity NPD7097 Phase 1
0.6447 Remote Similarity NPD3094 Phase 2
0.6433 Remote Similarity NPD5735 Approved
0.6421 Remote Similarity NPD7680 Approved
0.642 Remote Similarity NPD8166 Discontinued
0.6419 Remote Similarity NPD6015 Approved
0.6419 Remote Similarity NPD6016 Approved
0.6402 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6389 Remote Similarity NPD8313 Approved
0.6389 Remote Similarity NPD8312 Approved
0.6383 Remote Similarity NPD6686 Approved
0.6383 Remote Similarity NPD7237 Clinical (unspecified phase)
0.6379 Remote Similarity NPD3787 Discontinued
0.6376 Remote Similarity NPD5988 Approved
0.6374 Remote Similarity NPD8150 Discontinued
0.6369 Remote Similarity NPD4140 Approved
0.6369 Remote Similarity NPD6764 Approved
0.6369 Remote Similarity NPD6765 Approved
0.6369 Remote Similarity NPD6559 Discontinued
0.6364 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6364 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6358 Remote Similarity NPD6674 Discontinued
0.6353 Remote Similarity NPD5761 Phase 2
0.6353 Remote Similarity NPD5760 Phase 2
0.6351 Remote Similarity NPD6319 Approved
0.6349 Remote Similarity NPD8486 Clinical (unspecified phase)
0.6331 Remote Similarity NPD6647 Phase 2
0.6325 Remote Similarity NPD6273 Approved
0.6323 Remote Similarity NPD7055 Discontinued
0.6323 Remote Similarity NPD2613 Approved
0.6319 Remote Similarity NPD6882 Approved
0.6319 Remote Similarity NPD8297 Approved
0.6316 Remote Similarity NPD8074 Phase 3
0.6312 Remote Similarity NPD7305 Phase 1
0.6312 Remote Similarity NPD6412 Phase 2
0.6294 Remote Similarity NPD2067 Discontinued
0.6292 Remote Similarity NPD5844 Phase 1
0.6291 Remote Similarity NPD3092 Approved
0.6291 Remote Similarity NPD5618 Discontinued
0.6286 Remote Similarity NPD5909 Discontinued
0.6284 Remote Similarity NPD7610 Discontinued
0.6268 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6264 Remote Similarity NPD7090 Clinical (unspecified phase)
0.6259 Remote Similarity NPD6009 Approved
0.6258 Remote Similarity NPD7084 Phase 3
0.6257 Remote Similarity NPD7819 Suspended
0.625 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6244 Remote Similarity NPD8462 Phase 1
0.6242 Remote Similarity NPD4479 Discontinued
0.623 Remote Similarity NPD6784 Approved
0.623 Remote Similarity NPD6785 Approved
0.6224 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6224 Remote Similarity NPD4061 Clinical (unspecified phase)
0.622 Remote Similarity NPD4628 Phase 3
0.622 Remote Similarity NPD6398 Clinical (unspecified phase)
0.622 Remote Similarity NPD4110 Phase 3
0.622 Remote Similarity NPD4109 Clinical (unspecified phase)
0.622 Remote Similarity NPD2575 Approved
0.6216 Remote Similarity NPD8397 Clinical (unspecified phase)
0.6213 Remote Similarity NPD6591 Clinical (unspecified phase)
0.6211 Remote Similarity NPD7033 Discontinued
0.6207 Remote Similarity NPD969 Suspended
0.6207 Remote Similarity NPD6053 Discontinued
0.6203 Remote Similarity NPD2571 Approved
0.6203 Remote Similarity NPD3614 Approved
0.6203 Remote Similarity NPD2573 Approved
0.6203 Remote Similarity NPD4745 Approved
0.6203 Remote Similarity NPD3615 Approved
0.6203 Remote Similarity NPD6233 Phase 2
0.6203 Remote Similarity NPD3616 Approved
0.6203 Remote Similarity NPD2566 Approved
0.6203 Remote Similarity NPD2572 Clinical (unspecified phase)
0.6203 Remote Similarity NPD3089 Approved
0.6203 Remote Similarity NPD2574 Discontinued
0.6203 Remote Similarity NPD4746 Phase 3
0.6203 Remote Similarity NPD8032 Phase 2
0.6203 Remote Similarity NPD2570 Approved
0.6203 Remote Similarity NPD3088 Approved
0.6203 Remote Similarity NPD3087 Approved
0.6203 Remote Similarity NPD3090 Approved
0.6201 Remote Similarity NPD7804 Clinical (unspecified phase)
0.6197 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6194 Remote Similarity NPD5647 Approved
0.619 Remote Similarity NPD8485 Approved
0.6186 Remote Similarity NPD7999 Approved
0.6184 Remote Similarity NPD4806 Approved
0.6184 Remote Similarity NPD4807 Approved
0.6176 Remote Similarity NPD1693 Approved
0.6174 Remote Similarity NPD6065 Approved
0.6173 Remote Similarity NPD2438 Suspended
0.6167 Remote Similarity NPD7074 Phase 3
0.6164 Remote Similarity NPD4632 Approved
0.6163 Remote Similarity NPD7096 Clinical (unspecified phase)
0.6159 Remote Similarity NPD7638 Approved
0.6159 Remote Similarity NPD5306 Approved
0.6159 Remote Similarity NPD5305 Approved
0.6158 Remote Similarity NPD7699 Phase 2
0.6158 Remote Similarity NPD7700 Phase 2
0.6154 Remote Similarity NPD3663 Approved
0.6154 Remote Similarity NPD3664 Approved
0.6154 Remote Similarity NPD3662 Phase 3
0.6154 Remote Similarity NPD3661 Approved
0.6149 Remote Similarity NPD3317 Approved
0.6149 Remote Similarity NPD7115 Discovery
0.6149 Remote Similarity NPD7075 Discontinued
0.6149 Remote Similarity NPD4381 Clinical (unspecified phase)
0.6145 Remote Similarity NPD3751 Discontinued

Structure

External Identifiers

PubChem CID   56925488
ChEMBL   CHEMBL1926831
ZINC  

Physicochemical Properties

Molecular Weight:  616.29
ALogP:  -1.3293
MLogP:  3.88
XLogP:  4.649
# Rotatable Bonds:  18
Polar Surface Area:  161.21
# H-Bond Aceptor:  11
# H-Bond Donor:  4
# Rings:  6
# Heavy Atoms:  44

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