Natural Product: NPC113978

Natural Product ID:  NPC113978
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C30H50O2
Standard InCHIKey:  BIOOLEHEEDQHNH-QXTLHTQPSA-N
Standard InCHI:  InChI=1S/C30H50O2/c1-19(2)9-8-10-20(3)21-13-14-28(7)23-12-11-22-26(4,5)24(31)17-25(32)30(22)18-29(23,30)16-15-27(21,28)6/h9,20-25,31-32H,8,10-18H2,1-7H3/t20-,21-,22+,23+,24+,25+,27-,28+,29+,30-/m1/s1
Canonical SMILES:  CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)C[C@@H](C2(C)C)O)C)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
NPO8985 Gazania rigens Species Asteraceae Eukaryota UNPD*
NPO2328 Lagochilus setulosus Species Lamiaceae Eukaryota UNPD*
NPO9036 Dipteryx lacunifera Species Fabaceae Eukaryota UNPD*
NPO8297 Hydnellum caeruleum Species Thelephoraceae Eukaryota UNPD*
NPO3693 Calpurnia aurea Species Fabaceae Eukaryota UNPD*
NPO6831 Commiphora opobalsamum Species Burseraceae Eukaryota UNPD*
NPO1586 Gorgonocephalus chilensis Species Gorgonocephalidae Eukaryota UNPD*
NPO4463 Cytisus canariensis Species Fabaceae Eukaryota UNPD*
NPO5284 Ramalina hierrensis Species Ramalinaceae Eukaryota UNPD*
NPO9883 Allium giganteum Species Amaryllidaceae Eukaryota UNPD*
NPO11707 Ruta chalepensis Species Rutaceae Eukaryota UNPD*
NPO24891 Elmerina caryae Species Aporpiaceae Eukaryota UNPD*
NPO5886 Fossombronia alaskana Species Fossombroniaceae Eukaryota UNPD*
NPO9639 Prunus puddum Species Rosaceae Eukaryota UNPD*
NPO8810 Pinus austriaca Species Pinaceae Eukaryota UNPD*
NPO29336 Corynandra chelidonii Species Cleomaceae Eukaryota UNPD*
NPO25831 Siphonoglossa sessilis NA NA NA UNPD*
NPO7260 Angelica genuflexa Species Apiaceae Eukaryota UNPD*
NPO6022 Cytisus supinus Species Fabaceae Eukaryota UNPD*
NPO10085 Aspergillus varians Species Aspergillaceae Eukaryota UNPD*
NPO817 Dictamnus angustifolius Species Rutaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT306 Cell Line PC-3 Homo sapiens IC50 > 50000 nM 18177010
NPT90 Cell Line DU-145 Homo sapiens IC50 > 50000 nM 18177010

  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 NPC113978 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
0.9625 High Similarity NPC71520
0.9625 High Similarity NPC269058
0.9351 High Similarity NPC65897
0.9351 High Similarity NPC85346
0.9351 High Similarity NPC302041
0.9241 High Similarity NPC470383
0.9146 High Similarity NPC201273
0.9103 High Similarity NPC6978
0.9103 High Similarity NPC285761
0.9103 High Similarity NPC167037
0.9103 High Similarity NPC312328
0.9103 High Similarity NPC244385
0.9103 High Similarity NPC138621
0.9103 High Similarity NPC31828
0.9091 High Similarity NPC237460
0.9012 High Similarity NPC477818
0.9012 High Similarity NPC110778
0.8987 High Similarity NPC475727
0.8987 High Similarity NPC80530
0.8987 High Similarity NPC80297
0.8987 High Similarity NPC116119
0.8987 High Similarity NPC472742
0.8987 High Similarity NPC273410
0.8987 High Similarity NPC472463
0.8961 High Similarity NPC70982
0.8961 High Similarity NPC230704
0.8916 High Similarity NPC6605
0.8916 High Similarity NPC94462
0.8902 High Similarity NPC209802
0.8889 High Similarity NPC248886
0.8875 High Similarity NPC322313
0.8875 High Similarity NPC475679
0.8875 High Similarity NPC102253
0.8875 High Similarity NPC236237
0.8875 High Similarity NPC13554
0.8861 High Similarity NPC87604
0.8846 High Similarity NPC189883
0.8837 High Similarity NPC275671
0.8831 High Similarity NPC254509
0.8831 High Similarity NPC196358
0.8831 High Similarity NPC49168
0.8831 High Similarity NPC472503
0.8831 High Similarity NPC308440
0.8831 High Similarity NPC5046
0.8831 High Similarity NPC145552
0.8795 High Similarity NPC470360
0.878 High Similarity NPC134481
0.878 High Similarity NPC141941
0.878 High Similarity NPC193870
0.878 High Similarity NPC82623
0.8765 High Similarity NPC242350
0.875 High Similarity NPC1319
0.8734 High Similarity NPC331618
0.8734 High Similarity NPC214570
0.8734 High Similarity NPC202540
0.8734 High Similarity NPC257191
0.8734 High Similarity NPC34019
0.8718 High Similarity NPC103822
0.8718 High Similarity NPC200243
0.8718 High Similarity NPC257347
0.8718 High Similarity NPC471723
0.8718 High Similarity NPC141071
0.8706 High Similarity NPC67872
0.8701 High Similarity NPC195489
0.869 High Similarity NPC24277
0.869 High Similarity NPC299068
0.869 High Similarity NPC6391
0.8675 High Similarity NPC474493
0.8675 High Similarity NPC475798
0.8675 High Similarity NPC127606
0.8675 High Similarity NPC124172
0.8675 High Similarity NPC86238
0.8659 High Similarity NPC218616
0.8659 High Similarity NPC30166
0.8659 High Similarity NPC296701
0.8642 High Similarity NPC236112
0.8642 High Similarity NPC26117
0.8625 High Similarity NPC477817
0.8625 High Similarity NPC148977
0.8625 High Similarity NPC472342
0.8625 High Similarity NPC477819
0.8625 High Similarity NPC275910
0.8608 High Similarity NPC73875
0.8608 High Similarity NPC321381
0.8608 High Similarity NPC240604
0.8608 High Similarity NPC134330
0.8608 High Similarity NPC107059
0.8608 High Similarity NPC129165
0.8608 High Similarity NPC202642
0.8608 High Similarity NPC78067
0.8608 High Similarity NPC46160
0.8608 High Similarity NPC278091
0.8608 High Similarity NPC321016
0.8608 High Similarity NPC300324
0.8608 High Similarity NPC93662
0.8605 High Similarity NPC470361
0.8605 High Similarity NPC109744
0.8605 High Similarity NPC138974
0.8605 High Similarity NPC101886
0.8588 High Similarity NPC186145
0.8588 High Similarity NPC89747
0.8588 High Similarity NPC474657
0.8588 High Similarity NPC475313
0.8571 High Similarity NPC22133
0.8571 High Similarity NPC111234
0.8554 High Similarity NPC207013
0.8554 High Similarity NPC85095
0.8554 High Similarity NPC216420
0.8554 High Similarity NPC470929
0.8554 High Similarity NPC211135
0.8554 High Similarity NPC232023
0.8537 High Similarity NPC474531
0.8537 High Similarity NPC23852
0.8537 High Similarity NPC209620
0.8519 High Similarity NPC30986
0.8519 High Similarity NPC209430
0.8519 High Similarity NPC476316
0.8506 High Similarity NPC3345
0.8506 High Similarity NPC291484
0.8506 High Similarity NPC11216
0.8506 High Similarity NPC475751
0.8506 High Similarity NPC329596
0.8506 High Similarity NPC204188
0.8506 High Similarity NPC80561
0.8506 High Similarity NPC473956
0.85 High Similarity NPC198968
0.85 High Similarity NPC471798
0.85 High Similarity NPC155986
0.85 High Similarity NPC318495
0.8488 Intermediate Similarity NPC193360
0.8488 Intermediate Similarity NPC475664
0.8488 Intermediate Similarity NPC212596
0.8488 Intermediate Similarity NPC4574
0.8481 Intermediate Similarity NPC162742
0.8481 Intermediate Similarity NPC3403
0.8481 Intermediate Similarity NPC104387
0.8481 Intermediate Similarity NPC240235
0.8481 Intermediate Similarity NPC322353
0.8481 Intermediate Similarity NPC134847
0.8481 Intermediate Similarity NPC22105
0.8481 Intermediate Similarity NPC178383
0.8481 Intermediate Similarity NPC136188
0.8481 Intermediate Similarity NPC304309
0.8481 Intermediate Similarity NPC285893
0.8481 Intermediate Similarity NPC118508
0.8481 Intermediate Similarity NPC28657
0.8481 Intermediate Similarity NPC185536
0.8481 Intermediate Similarity NPC230301
0.8481 Intermediate Similarity NPC121744
0.8481 Intermediate Similarity NPC288035
0.8481 Intermediate Similarity NPC212879
0.8481 Intermediate Similarity NPC231256
0.8471 Intermediate Similarity NPC125399
0.8471 Intermediate Similarity NPC261266
0.8471 Intermediate Similarity NPC139724
0.8462 Intermediate Similarity NPC300179
0.8462 Intermediate Similarity NPC102426
0.8442 Intermediate Similarity NPC45296
0.8434 Intermediate Similarity NPC470049
0.8434 Intermediate Similarity NPC470614
0.8434 Intermediate Similarity NPC1272
0.8434 Intermediate Similarity NPC50964
0.8434 Intermediate Similarity NPC101462
0.8427 Intermediate Similarity NPC209662
0.8415 Intermediate Similarity NPC71535
0.8415 Intermediate Similarity NPC78545
0.8409 Intermediate Similarity NPC41554
0.8409 Intermediate Similarity NPC97404
0.8395 Intermediate Similarity NPC196753
0.8395 Intermediate Similarity NPC473943
0.8395 Intermediate Similarity NPC472499
0.8395 Intermediate Similarity NPC186191
0.8395 Intermediate Similarity NPC230295
0.8395 Intermediate Similarity NPC158662
0.8395 Intermediate Similarity NPC474216
0.8395 Intermediate Similarity NPC477522
0.8395 Intermediate Similarity NPC472500
0.8395 Intermediate Similarity NPC205455
0.8395 Intermediate Similarity NPC253807
0.8395 Intermediate Similarity NPC98386
0.8391 Intermediate Similarity NPC105495
0.8375 Intermediate Similarity NPC14112
0.8375 Intermediate Similarity NPC91573
0.8375 Intermediate Similarity NPC470362
0.8375 Intermediate Similarity NPC86305
0.8375 Intermediate Similarity NPC113733
0.8372 Intermediate Similarity NPC304083
0.8354 Intermediate Similarity NPC100334
0.8354 Intermediate Similarity NPC25511
0.8354 Intermediate Similarity NPC62657
0.8354 Intermediate Similarity NPC91858
0.8354 Intermediate Similarity NPC192638
0.8333 Intermediate Similarity NPC470558
0.8333 Intermediate Similarity NPC167706
0.8315 Intermediate Similarity NPC307776
0.8313 Intermediate Similarity NPC249423
0.8295 Intermediate Similarity NPC192437
0.8295 Intermediate Similarity NPC270511
0.8295 Intermediate Similarity NPC14380
0.8295 Intermediate Similarity NPC245410

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC113978 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
0.8875 High Similarity NPD7525 Registered
0.8481 Intermediate Similarity NPD7339 Approved
0.8481 Intermediate Similarity NPD6942 Approved
0.8293 Intermediate Similarity NPD6929 Approved
0.8293 Intermediate Similarity NPD7645 Phase 2
0.8193 Intermediate Similarity NPD6930 Phase 2
0.8193 Intermediate Similarity NPD6931 Approved
0.8148 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.8095 Intermediate Similarity NPD6902 Approved
0.8049 Intermediate Similarity NPD6925 Approved
0.8049 Intermediate Similarity NPD5776 Phase 2
0.8049 Intermediate Similarity NPD6932 Approved
0.7952 Intermediate Similarity NPD7145 Approved
0.7907 Intermediate Similarity NPD6695 Phase 3
0.7901 Intermediate Similarity NPD6926 Approved
0.7901 Intermediate Similarity NPD6924 Approved
0.7857 Intermediate Similarity NPD6683 Phase 2
0.7816 Intermediate Similarity NPD7338 Clinical (unspecified phase)
0.7816 Intermediate Similarity NPD4786 Approved
0.7778 Intermediate Similarity NPD5328 Approved
0.7765 Intermediate Similarity NPD7514 Phase 3
0.7753 Intermediate Similarity NPD4751 Clinical (unspecified phase)
0.7727 Intermediate Similarity NPD6893 Approved
0.7711 Intermediate Similarity NPD6933 Approved
0.7654 Intermediate Similarity NPD7152 Approved
0.7654 Intermediate Similarity NPD7150 Approved
0.7654 Intermediate Similarity NPD4243 Approved
0.7654 Intermediate Similarity NPD7151 Approved
0.764 Intermediate Similarity NPD3618 Phase 1
0.7625 Intermediate Similarity NPD6923 Approved
0.7625 Intermediate Similarity NPD6922 Approved
0.7609 Intermediate Similarity NPD6079 Approved
0.7586 Intermediate Similarity NPD3667 Approved
0.7558 Intermediate Similarity NPD7332 Phase 2
0.7556 Intermediate Similarity NPD7750 Discontinued
0.7556 Intermediate Similarity NPD7524 Approved
0.7531 Intermediate Similarity NPD7143 Approved
0.7531 Intermediate Similarity NPD7144 Approved
0.7528 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD7638 Approved
0.7471 Intermediate Similarity NPD6898 Phase 1
0.747 Intermediate Similarity NPD4784 Approved
0.747 Intermediate Similarity NPD4785 Approved
0.7423 Intermediate Similarity NPD7640 Approved
0.7423 Intermediate Similarity NPD7639 Approved
0.7407 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.7356 Intermediate Similarity NPD7509 Discontinued
0.7356 Intermediate Similarity NPD4748 Discontinued
0.734 Intermediate Similarity NPD4202 Approved
0.7234 Intermediate Similarity NPD7087 Discontinued
0.7222 Intermediate Similarity NPD3133 Approved
0.7222 Intermediate Similarity NPD3665 Phase 1
0.7222 Intermediate Similarity NPD3666 Approved
0.7216 Intermediate Similarity NPD4755 Approved
0.7176 Intermediate Similarity NPD4190 Phase 3
0.7176 Intermediate Similarity NPD5275 Approved
0.7113 Intermediate Similarity NPD5222 Approved
0.7113 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7113 Intermediate Similarity NPD5221 Approved
0.7113 Intermediate Similarity NPD4697 Phase 3
0.7071 Intermediate Similarity NPD4700 Approved
0.7071 Intermediate Similarity NPD5286 Approved
0.7071 Intermediate Similarity NPD4696 Approved
0.7071 Intermediate Similarity NPD5285 Approved
0.7053 Intermediate Similarity NPD7515 Phase 2
0.7045 Intermediate Similarity NPD4195 Approved
0.7041 Intermediate Similarity NPD5173 Approved
0.7021 Intermediate Similarity NPD4753 Phase 2
0.6979 Remote Similarity NPD6399 Phase 3
0.6932 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6932 Remote Similarity NPD6114 Approved
0.6932 Remote Similarity NPD6697 Approved
0.6932 Remote Similarity NPD6118 Approved
0.6932 Remote Similarity NPD6115 Approved
0.6931 Remote Similarity NPD5226 Approved
0.6931 Remote Similarity NPD4633 Approved
0.6931 Remote Similarity NPD5211 Phase 2
0.6931 Remote Similarity NPD5224 Approved
0.6931 Remote Similarity NPD5225 Approved
0.6923 Remote Similarity NPD4788 Approved
0.6905 Remote Similarity NPD4787 Phase 1
0.6893 Remote Similarity NPD5739 Approved
0.6893 Remote Similarity NPD7128 Approved
0.6893 Remote Similarity NPD6675 Approved
0.6893 Remote Similarity NPD6402 Approved
0.6882 Remote Similarity NPD5279 Phase 3
0.6875 Remote Similarity NPD7637 Suspended
0.6875 Remote Similarity NPD8035 Phase 2
0.6875 Remote Similarity NPD8034 Phase 2
0.6863 Remote Similarity NPD5175 Approved
0.6863 Remote Similarity NPD5174 Approved
0.6848 Remote Similarity NPD3668 Phase 3
0.6832 Remote Similarity NPD5223 Approved
0.6824 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6824 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6818 Remote Similarity NPD7327 Approved
0.6818 Remote Similarity NPD7328 Approved
0.6813 Remote Similarity NPD4223 Phase 3
0.6813 Remote Similarity NPD4221 Approved
0.68 Remote Similarity NPD5290 Discontinued
0.6796 Remote Similarity NPD5141 Approved
0.6792 Remote Similarity NPD4634 Approved
0.6782 Remote Similarity NPD3703 Phase 2
0.6782 Remote Similarity NPD8264 Approved
0.6774 Remote Similarity NPD5329 Approved
0.6771 Remote Similarity NPD7136 Phase 2
0.6765 Remote Similarity NPD7632 Discontinued
0.6762 Remote Similarity NPD7320 Approved
0.6762 Remote Similarity NPD6881 Approved
0.6762 Remote Similarity NPD6899 Approved
0.6757 Remote Similarity NPD7516 Approved
0.6735 Remote Similarity NPD7748 Approved
0.6731 Remote Similarity NPD4767 Approved
0.6731 Remote Similarity NPD4768 Approved
0.6705 Remote Similarity NPD6117 Approved
0.67 Remote Similarity NPD6083 Phase 2
0.67 Remote Similarity NPD6084 Phase 2
0.6699 Remote Similarity NPD4754 Approved
0.6698 Remote Similarity NPD6373 Approved
0.6698 Remote Similarity NPD6372 Approved
0.6667 Remote Similarity NPD4629 Approved
0.6667 Remote Similarity NPD4159 Approved
0.6667 Remote Similarity NPD4197 Approved
0.6667 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5701 Approved
0.6667 Remote Similarity NPD5697 Approved
0.6667 Remote Similarity NPD5210 Approved
0.6637 Remote Similarity NPD8380 Approved
0.6637 Remote Similarity NPD8335 Approved
0.6637 Remote Similarity NPD8296 Approved
0.6637 Remote Similarity NPD8379 Approved
0.6637 Remote Similarity NPD8378 Approved
0.6636 Remote Similarity NPD6883 Approved
0.6636 Remote Similarity NPD7102 Approved
0.6636 Remote Similarity NPD7290 Approved
0.6629 Remote Similarity NPD6116 Phase 1
0.6604 Remote Similarity NPD4730 Approved
0.6604 Remote Similarity NPD4729 Approved
0.6604 Remote Similarity NPD5128 Approved
0.6593 Remote Similarity NPD6928 Phase 2
0.6588 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6588 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6574 Remote Similarity NPD6869 Approved
0.6574 Remote Similarity NPD6847 Approved
0.6574 Remote Similarity NPD6649 Approved
0.6574 Remote Similarity NPD8130 Phase 1
0.6574 Remote Similarity NPD6650 Approved
0.6574 Remote Similarity NPD6617 Approved
0.6562 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6549 Remote Similarity NPD8294 Approved
0.6549 Remote Similarity NPD8377 Approved
0.6542 Remote Similarity NPD6012 Approved
0.6542 Remote Similarity NPD6013 Approved
0.6542 Remote Similarity NPD6014 Approved
0.6535 Remote Similarity NPD7902 Approved
0.6526 Remote Similarity NPD7521 Approved
0.6526 Remote Similarity NPD5330 Approved
0.6526 Remote Similarity NPD7146 Approved
0.6526 Remote Similarity NPD4138 Approved
0.6526 Remote Similarity NPD6684 Approved
0.6526 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6526 Remote Similarity NPD4690 Approved
0.6526 Remote Similarity NPD4693 Phase 3
0.6526 Remote Similarity NPD7334 Approved
0.6526 Remote Similarity NPD4688 Approved
0.6526 Remote Similarity NPD5205 Approved
0.6526 Remote Similarity NPD4689 Approved
0.6526 Remote Similarity NPD6409 Approved
0.6514 Remote Similarity NPD6882 Approved
0.6514 Remote Similarity NPD8297 Approved
0.6509 Remote Similarity NPD6412 Phase 2
0.65 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6495 Remote Similarity NPD6051 Approved
0.6491 Remote Similarity NPD8033 Approved
0.6481 Remote Similarity NPD5250 Approved
0.6481 Remote Similarity NPD5248 Approved
0.6481 Remote Similarity NPD5251 Approved
0.6481 Remote Similarity NPD5249 Phase 3
0.6481 Remote Similarity NPD5247 Approved
0.6455 Remote Similarity NPD4632 Approved
0.6449 Remote Similarity NPD6011 Approved
0.6449 Remote Similarity NPD5168 Approved
0.6429 Remote Similarity NPD7115 Discovery
0.6422 Remote Similarity NPD5215 Approved
0.6422 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6422 Remote Similarity NPD5217 Approved
0.6422 Remote Similarity NPD5216 Approved
0.6415 Remote Similarity NPD6008 Approved
0.6404 Remote Similarity NPD6059 Approved
0.6404 Remote Similarity NPD6054 Approved
0.6392 Remote Similarity NPD4723 Approved
0.6392 Remote Similarity NPD6903 Approved
0.6392 Remote Similarity NPD6672 Approved
0.6392 Remote Similarity NPD5737 Approved
0.6392 Remote Similarity NPD4722 Approved
0.6379 Remote Similarity NPD7604 Phase 2
0.6374 Remote Similarity NPD3617 Approved
0.6354 Remote Similarity NPD5280 Approved
0.6354 Remote Similarity NPD5690 Phase 2
0.6354 Remote Similarity NPD4694 Approved

Structure

External Identifiers

PubChem CID   24770659
ChEMBL   CHEMBL254954
ZINC  

Physicochemical Properties

Molecular Weight:  442.38
ALogP:  2.7245
MLogP:  4.54
XLogP:  10.258
# Rotatable Bonds:  13
Polar Surface Area:  40.46
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  5
# Heavy Atoms:  32

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs