Natural Product: NPC325732

Natural Product ID:  NPC325732
Common Name:   n.a.
IUPAC Name:  
Synonyms:   Rel-Trigoheterin E
Molecular Formula:   C34H36O9
Standard InCHIKey:  VUPIVOZJYBEXBH-UXXZJWSNSA-N
Standard InCHI:  InChI=1S/C34H36O9/c1-17(2)32-25(39-28(36)20-12-8-6-9-13-20)19(4)33-22-16-18(3)24(35)31(22,38)29(37)30(5)26(40-30)23(33)27(32)41-34(42-32,43-33)21-14-10-7-11-15-21/h6-15,18-19,22-23,25-27,29,37-38H,1,16H2,2-5H3/t18-,19+,22+,23-,25-,26+,27+,29+,30+,31+,32-,33-,34?/m0/s1
Canonical SMILES:  O=C(c1ccccc1)O[C@H]1[C@@H](C)[C@@]23OC4(O[C@]1(C(=C)C)[C@@H]([C@@H]2[C@H]1O[C@]1([C@H]([C@]1([C@H]3C[C@@H](C1=O)C)O)O)C)O4)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
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 = 1800 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 NPC325732 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 NPC324769
0.974 High Similarity NPC322420
0.9618 High Similarity NPC40138
0.9423 High Similarity NPC477188
0.9423 High Similarity NPC43304
0.9423 High Similarity NPC477190
0.9367 High Similarity NPC61891
0.9241 High Similarity NPC66193
0.9231 High Similarity NPC49297
0.9226 High Similarity NPC154675
0.9182 High Similarity NPC471134
0.9177 High Similarity NPC275477
0.9167 High Similarity NPC181924
0.9103 High Similarity NPC290683
0.9103 High Similarity NPC475548
0.9103 High Similarity NPC475638
0.9051 High Similarity NPC309991
0.9051 High Similarity NPC323356
0.9051 High Similarity NPC471138
0.9051 High Similarity NPC326328
0.8974 High Similarity NPC471135
0.8974 High Similarity NPC146310
0.8924 High Similarity NPC318447
0.8924 High Similarity NPC322048
0.8917 High Similarity NPC251139
0.8861 High Similarity NPC323001
0.8861 High Similarity NPC326235
0.882 High Similarity NPC478124
0.8773 High Similarity NPC477491
0.8765 High Similarity NPC478073
0.8713 High Similarity NPC186746
0.865 High Similarity NPC478125
0.8634 High Similarity NPC319404
0.8614 High Similarity NPC477488
0.8608 High Similarity NPC298072
0.8608 High Similarity NPC62792
0.859 High Similarity NPC477737
0.8589 High Similarity NPC55744
0.8562 High Similarity NPC472549
0.8562 High Similarity NPC5115
0.8544 High Similarity NPC476173
0.8509 High Similarity NPC11410
0.8509 High Similarity NPC106895
0.8491 Intermediate Similarity NPC51602
0.8491 Intermediate Similarity NPC478123
0.8491 Intermediate Similarity NPC471103
0.8491 Intermediate Similarity NPC472398
0.8488 Intermediate Similarity NPC254588
0.8485 Intermediate Similarity NPC471493
0.8471 Intermediate Similarity NPC312393
0.8462 Intermediate Similarity NPC471139
0.8457 Intermediate Similarity NPC477735
0.8447 Intermediate Similarity NPC282239
0.8443 Intermediate Similarity NPC102465
0.8438 Intermediate Similarity NPC472548
0.8428 Intermediate Similarity NPC7095
0.8405 Intermediate Similarity NPC469399
0.8405 Intermediate Similarity NPC477736
0.8395 Intermediate Similarity NPC70344
0.8385 Intermediate Similarity NPC133430
0.8385 Intermediate Similarity NPC469477
0.8365 Intermediate Similarity NPC81698
0.8365 Intermediate Similarity NPC60509
0.8365 Intermediate Similarity NPC250046
0.8354 Intermediate Similarity NPC170668
0.8344 Intermediate Similarity NPC469417
0.8344 Intermediate Similarity NPC472393
0.8333 Intermediate Similarity NPC21410
0.8333 Intermediate Similarity NPC132599
0.8333 Intermediate Similarity NPC469456
0.8333 Intermediate Similarity NPC228204
0.8333 Intermediate Similarity NPC26033
0.8333 Intermediate Similarity NPC473632
0.8333 Intermediate Similarity NPC473611
0.8333 Intermediate Similarity NPC469730
0.8333 Intermediate Similarity NPC473670
0.8323 Intermediate Similarity NPC138641
0.8323 Intermediate Similarity NPC469647
0.8323 Intermediate Similarity NPC469648
0.8323 Intermediate Similarity NPC22571
0.8323 Intermediate Similarity NPC283875
0.8323 Intermediate Similarity NPC477905
0.8313 Intermediate Similarity NPC161239
0.8313 Intermediate Similarity NPC198455
0.8313 Intermediate Similarity NPC329960
0.8313 Intermediate Similarity NPC125033
0.8313 Intermediate Similarity NPC295408
0.8313 Intermediate Similarity NPC112216
0.8313 Intermediate Similarity NPC165260
0.8313 Intermediate Similarity NPC150893
0.8302 Intermediate Similarity NPC327031
0.8293 Intermediate Similarity NPC476784
0.8293 Intermediate Similarity NPC471102
0.8291 Intermediate Similarity NPC127857
0.8282 Intermediate Similarity NPC217091
0.8272 Intermediate Similarity NPC134685
0.8272 Intermediate Similarity NPC237549
0.8272 Intermediate Similarity NPC11588
0.8272 Intermediate Similarity NPC229545
0.8272 Intermediate Similarity NPC248265
0.8272 Intermediate Similarity NPC265395
0.8272 Intermediate Similarity NPC1173
0.8272 Intermediate Similarity NPC472030
0.8272 Intermediate Similarity NPC256142
0.8272 Intermediate Similarity NPC249471
0.8272 Intermediate Similarity NPC473414
0.8272 Intermediate Similarity NPC472658
0.8272 Intermediate Similarity NPC242262
0.8272 Intermediate Similarity NPC219419
0.8272 Intermediate Similarity NPC304876
0.8272 Intermediate Similarity NPC472005
0.8272 Intermediate Similarity NPC257213
0.8272 Intermediate Similarity NPC472022
0.8272 Intermediate Similarity NPC472657
0.8272 Intermediate Similarity NPC158333
0.8269 Intermediate Similarity NPC325078
0.8261 Intermediate Similarity NPC470153
0.8261 Intermediate Similarity NPC101043
0.8261 Intermediate Similarity NPC306799
0.8253 Intermediate Similarity NPC475536
0.8253 Intermediate Similarity NPC165234
0.8239 Intermediate Similarity NPC240115
0.8221 Intermediate Similarity NPC114410
0.8221 Intermediate Similarity NPC155329
0.8221 Intermediate Similarity NPC112523
0.8221 Intermediate Similarity NPC471176
0.8221 Intermediate Similarity NPC114357
0.8221 Intermediate Similarity NPC259144
0.8214 Intermediate Similarity NPC475567
0.8214 Intermediate Similarity NPC473557
0.8214 Intermediate Similarity NPC473468
0.821 Intermediate Similarity NPC233581
0.821 Intermediate Similarity NPC145649
0.8204 Intermediate Similarity NPC475505
0.8204 Intermediate Similarity NPC475464
0.8204 Intermediate Similarity NPC473641
0.8204 Intermediate Similarity NPC475437
0.8204 Intermediate Similarity NPC475300
0.8204 Intermediate Similarity NPC473797
0.8199 Intermediate Similarity NPC254558
0.8199 Intermediate Similarity NPC91730
0.8199 Intermediate Similarity NPC25484
0.8199 Intermediate Similarity NPC470245
0.8199 Intermediate Similarity NPC232583
0.8199 Intermediate Similarity NPC473214
0.8176 Intermediate Similarity NPC477473
0.8176 Intermediate Similarity NPC477471
0.8176 Intermediate Similarity NPC477466
0.8176 Intermediate Similarity NPC471100
0.8176 Intermediate Similarity NPC471107
0.8176 Intermediate Similarity NPC477469
0.8166 Intermediate Similarity NPC475175
0.8166 Intermediate Similarity NPC475531
0.8166 Intermediate Similarity NPC161151
0.8166 Intermediate Similarity NPC475198
0.8165 Intermediate Similarity NPC153214
0.816 Intermediate Similarity NPC77719
0.8153 Intermediate Similarity NPC77493
0.8153 Intermediate Similarity NPC187566
0.8148 Intermediate Similarity NPC197037
0.8148 Intermediate Similarity NPC469415
0.814 Intermediate Similarity NPC469421
0.8137 Intermediate Similarity NPC76103
0.8137 Intermediate Similarity NPC476975
0.8137 Intermediate Similarity NPC473215
0.8125 Intermediate Similarity NPC478263
0.8121 Intermediate Similarity NPC469771
0.8118 Intermediate Similarity NPC469420
0.8113 Intermediate Similarity NPC34943
0.811 Intermediate Similarity NPC469422
0.811 Intermediate Similarity NPC34066
0.811 Intermediate Similarity NPC469398
0.8101 Intermediate Similarity NPC63737
0.8089 Intermediate Similarity NPC477904
0.8089 Intermediate Similarity NPC183270
0.8086 Intermediate Similarity NPC477097
0.8086 Intermediate Similarity NPC303429
0.8086 Intermediate Similarity NPC222102
0.8086 Intermediate Similarity NPC475561
0.8086 Intermediate Similarity NPC477099
0.8086 Intermediate Similarity NPC477101
0.8086 Intermediate Similarity NPC475417
0.8084 Intermediate Similarity NPC476077
0.8075 Intermediate Similarity NPC217918
0.8075 Intermediate Similarity NPC132652
0.8075 Intermediate Similarity NPC205389
0.8063 Intermediate Similarity NPC96903
0.8063 Intermediate Similarity NPC472568
0.8063 Intermediate Similarity NPC200471
0.8063 Intermediate Similarity NPC184817
0.8063 Intermediate Similarity NPC70403
0.8063 Intermediate Similarity NPC470159
0.8063 Intermediate Similarity NPC473088
0.8063 Intermediate Similarity NPC476973
0.8063 Intermediate Similarity NPC472571
0.8063 Intermediate Similarity NPC469349
0.8063 Intermediate Similarity NPC177940
0.8063 Intermediate Similarity NPC478264
0.8063 Intermediate Similarity NPC471104
0.8063 Intermediate Similarity NPC158663

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC325732 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
0.8452 Intermediate Similarity NPD7799 Discontinued
0.795 Intermediate Similarity NPD7236 Approved
0.791 Intermediate Similarity NPD8407 Phase 2
0.7865 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7841 Intermediate Similarity NPD8368 Discontinued
0.7818 Intermediate Similarity NPD7239 Suspended
0.7707 Intermediate Similarity NPD7966 Clinical (unspecified phase)
0.7571 Intermediate Similarity NPD8470 Clinical (unspecified phase)
0.7541 Intermediate Similarity NPD8361 Approved
0.7541 Intermediate Similarity NPD8435 Approved
0.7541 Intermediate Similarity NPD8360 Approved
0.7527 Intermediate Similarity NPD8434 Phase 2
0.7444 Intermediate Similarity NPD7685 Pre-registration
0.7432 Intermediate Similarity NPD8150 Discontinued
0.7399 Intermediate Similarity NPD7058 Phase 2
0.7399 Intermediate Similarity NPD7057 Phase 3
0.7366 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7337 Intermediate Similarity NPD8424 Clinical (unspecified phase)
0.7277 Intermediate Similarity NPD8486 Clinical (unspecified phase)
0.712 Intermediate Similarity NPD8485 Approved
0.705 Intermediate Similarity NPD8462 Phase 1
0.7033 Intermediate Similarity NPD3751 Discontinued
0.7022 Intermediate Similarity NPD5537 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD6007 Clinical (unspecified phase)
0.6995 Remote Similarity NPD7699 Phase 2
0.6995 Remote Similarity NPD7700 Phase 2
0.6984 Remote Similarity NPD8397 Clinical (unspecified phase)
0.6973 Remote Similarity NPD6765 Approved
0.6973 Remote Similarity NPD6764 Approved
0.6954 Remote Similarity NPD8320 Phase 1
0.6954 Remote Similarity NPD8319 Approved
0.6927 Remote Similarity NPD6535 Approved
0.6927 Remote Similarity NPD6534 Approved
0.6906 Remote Similarity NPD3787 Discontinued
0.6904 Remote Similarity NPD7435 Discontinued
0.6902 Remote Similarity NPD7804 Clinical (unspecified phase)
0.6898 Remote Similarity NPD8312 Approved
0.6898 Remote Similarity NPD8313 Approved
0.6893 Remote Similarity NPD5761 Phase 2
0.6893 Remote Similarity NPD7096 Clinical (unspecified phase)
0.6893 Remote Similarity NPD5760 Phase 2
0.6872 Remote Similarity NPD7075 Discontinued
0.6871 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6845 Remote Similarity NPD4338 Clinical (unspecified phase)
0.6835 Remote Similarity NPD7457 Clinical (unspecified phase)
0.6825 Remote Similarity NPD6784 Approved
0.6825 Remote Similarity NPD6785 Approved
0.6821 Remote Similarity NPD8389 Clinical (unspecified phase)
0.6798 Remote Similarity NPD7819 Suspended
0.6788 Remote Similarity NPD7961 Discontinued
0.6782 Remote Similarity NPD7875 Clinical (unspecified phase)
0.6782 Remote Similarity NPD7874 Approved
0.6778 Remote Similarity NPD4381 Clinical (unspecified phase)
0.6776 Remote Similarity NPD7184 Clinical (unspecified phase)
0.677 Remote Similarity NPD7736 Approved
0.6758 Remote Similarity NPD7199 Phase 2
0.6757 Remote Similarity NPD7228 Approved
0.6757 Remote Similarity NPD3818 Discontinued
0.6755 Remote Similarity NPD7808 Phase 3
0.6751 Remote Similarity NPD6778 Approved
0.6751 Remote Similarity NPD6781 Approved
0.6751 Remote Similarity NPD6780 Approved
0.6751 Remote Similarity NPD6782 Approved
0.6751 Remote Similarity NPD6777 Approved
0.6751 Remote Similarity NPD6776 Approved
0.6751 Remote Similarity NPD6779 Approved
0.6748 Remote Similarity NPD8404 Phase 2
0.6744 Remote Similarity NPD6190 Approved
0.6734 Remote Similarity NPD7698 Approved
0.6734 Remote Similarity NPD7697 Approved
0.6734 Remote Similarity NPD7696 Phase 3
0.6734 Remote Similarity NPD7497 Discontinued
0.6728 Remote Similarity NPD7319 Approved
0.6723 Remote Similarity NPD4380 Phase 2
0.6723 Remote Similarity NPD7028 Phase 2
0.6722 Remote Similarity NPD4966 Approved
0.6722 Remote Similarity NPD4965 Approved
0.6722 Remote Similarity NPD4967 Phase 2
0.6703 Remote Similarity NPD5494 Approved
0.6702 Remote Similarity NPD6559 Discontinued
0.6702 Remote Similarity NPD7251 Discontinued
0.67 Remote Similarity NPD7870 Phase 2
0.67 Remote Similarity NPD7871 Phase 2
0.6687 Remote Similarity NPD7492 Approved
0.6684 Remote Similarity NPD7074 Phase 3
0.6683 Remote Similarity NPD7701 Phase 2
0.6667 Remote Similarity NPD5402 Approved
0.6667 Remote Similarity NPD5125 Phase 3
0.6667 Remote Similarity NPD8127 Discontinued
0.6667 Remote Similarity NPD7801 Approved
0.6667 Remote Similarity NPD5126 Approved
0.6649 Remote Similarity NPD6797 Phase 2
0.6649 Remote Similarity NPD7993 Clinical (unspecified phase)
0.6648 Remote Similarity NPD6801 Discontinued
0.6648 Remote Similarity NPD6234 Discontinued
0.6648 Remote Similarity NPD37 Approved
0.6646 Remote Similarity NPD6616 Approved
0.6646 Remote Similarity NPD6054 Approved
0.6631 Remote Similarity NPD5844 Phase 1
0.6631 Remote Similarity NPD7054 Approved
0.6614 Remote Similarity NPD7240 Approved
0.6613 Remote Similarity NPD7473 Discontinued
0.6605 Remote Similarity NPD7078 Approved
0.6596 Remote Similarity NPD7472 Approved
0.6584 Remote Similarity NPD7211 Clinical (unspecified phase)
0.6575 Remote Similarity NPD3817 Phase 2
0.657 Remote Similarity NPD7930 Approved
0.6562 Remote Similarity NPD6370 Approved
0.6559 Remote Similarity NPD6167 Clinical (unspecified phase)
0.6559 Remote Similarity NPD6168 Clinical (unspecified phase)
0.6559 Remote Similarity NPD6166 Phase 2
0.6543 Remote Similarity NPD7507 Approved
0.6538 Remote Similarity NPD4868 Clinical (unspecified phase)
0.6536 Remote Similarity NPD6599 Discontinued
0.6534 Remote Similarity NPD2532 Approved
0.6534 Remote Similarity NPD2533 Approved
0.6534 Remote Similarity NPD2534 Approved
0.6512 Remote Similarity NPD5762 Approved
0.6512 Remote Similarity NPD5763 Approved
0.6503 Remote Similarity NPD8293 Discontinued
0.6502 Remote Similarity NPD7999 Approved
0.65 Remote Similarity NPD8517 Approved
0.65 Remote Similarity NPD8513 Phase 3
0.65 Remote Similarity NPD6015 Approved
0.65 Remote Similarity NPD8515 Approved
0.65 Remote Similarity NPD6016 Approved
0.65 Remote Similarity NPD8516 Approved
0.6497 Remote Similarity NPD6273 Approved
0.6494 Remote Similarity NPD4628 Phase 3
0.6488 Remote Similarity NPD8151 Discontinued
0.6485 Remote Similarity NPD6085 Phase 2
0.6485 Remote Similarity NPD5740 Clinical (unspecified phase)
0.6484 Remote Similarity NPD8443 Clinical (unspecified phase)
0.648 Remote Similarity NPD7458 Discontinued
0.6477 Remote Similarity NPD6799 Approved
0.6462 Remote Similarity NPD8155 Clinical (unspecified phase)
0.6461 Remote Similarity NPD5403 Approved
0.6461 Remote Similarity NPD6980 Clinical (unspecified phase)
0.646 Remote Similarity NPD5988 Approved
0.6456 Remote Similarity NPD7115 Discovery
0.6452 Remote Similarity NPD6232 Discontinued
0.6452 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6448 Remote Similarity NPD3882 Suspended
0.6447 Remote Similarity NPD6214 Clinical (unspecified phase)
0.6447 Remote Similarity NPD6212 Phase 3
0.6447 Remote Similarity NPD6213 Phase 3
0.6441 Remote Similarity NPD5401 Approved
0.6438 Remote Similarity NPD6059 Approved
0.6438 Remote Similarity NPD7741 Discontinued
0.6438 Remote Similarity NPD6319 Approved
0.6436 Remote Similarity NPD6823 Phase 2
0.6429 Remote Similarity NPD8455 Phase 2
0.6429 Remote Similarity NPD2393 Clinical (unspecified phase)
0.6416 Remote Similarity NPD7266 Discontinued
0.6416 Remote Similarity NPD6004 Phase 3
0.6416 Remote Similarity NPD6005 Phase 3
0.6416 Remote Similarity NPD6002 Phase 3
0.6416 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6416 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6409 Remote Similarity NPD7411 Suspended
0.6402 Remote Similarity NPD5619 Clinical (unspecified phase)
0.64 Remote Similarity NPD8166 Discontinued
0.64 Remote Similarity NPD2575 Approved
0.64 Remote Similarity NPD1878 Clinical (unspecified phase)
0.6392 Remote Similarity NPD2629 Approved
0.6389 Remote Similarity NPD6591 Clinical (unspecified phase)
0.6384 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6375 Remote Similarity NPD7516 Approved
0.6374 Remote Similarity NPD1934 Approved
0.6346 Remote Similarity NPD7783 Phase 2
0.6346 Remote Similarity NPD7782 Clinical (unspecified phase)
0.6331 Remote Similarity NPD3764 Approved
0.6328 Remote Similarity NPD3300 Phase 2
0.6324 Remote Similarity NPD3749 Approved
0.6322 Remote Similarity NPD2346 Discontinued
0.6316 Remote Similarity NPD230 Phase 1
0.6312 Remote Similarity NPD7327 Approved
0.6312 Remote Similarity NPD7328 Approved
0.6308 Remote Similarity NPD7907 Approved
0.6306 Remote Similarity NPD8297 Approved
0.6306 Remote Similarity NPD6882 Approved
0.6299 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6298 Remote Similarity NPD3226 Approved
0.6296 Remote Similarity NPD7852 Clinical (unspecified phase)
0.6296 Remote Similarity NPD7503 Approved
0.6291 Remote Similarity NPD4111 Phase 1
0.6289 Remote Similarity NPD690 Clinical (unspecified phase)
0.6266 Remote Similarity NPD6858 Approved
0.6266 Remote Similarity NPD7094 Approved
0.6258 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6257 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6257 Remote Similarity NPD4378 Clinical (unspecified phase)
0.625 Remote Similarity NPD6009 Approved
0.625 Remote Similarity NPD2801 Approved
0.625 Remote Similarity NPD4198 Discontinued
0.6242 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6223 Remote Similarity NPD6959 Discontinued
0.6221 Remote Similarity NPD6355 Discontinued
0.622 Remote Similarity NPD8328 Phase 3
0.6218 Remote Similarity NPD2182 Approved

Structure

External Identifiers

PubChem CID   56649424
ChEMBL   CHEMBL1926832
ZINC  

Physicochemical Properties

Molecular Weight:  588.24
ALogP:  1.4437
MLogP:  4.21
XLogP:  1.805
# Rotatable Bonds:  11
Polar Surface Area:  124.05
# H-Bond Aceptor:  9
# H-Bond Donor:  2
# Rings:  8
# Heavy Atoms:  43

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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