Natural Product: NPC280877

Natural Product ID:  NPC280877
Common Name:   Ochraceolide C
IUPAC Name:  
Synonyms:   ochraceolide C
Molecular Formula:   C30H42O4
Standard InCHIKey:  BZYBPXXQSABSLD-POUSFQHBSA-N
Standard InCHI:  InChI=1S/C30H42O4/c1-16-22-19(34-25(16)33)15-27(4)12-13-29(6)17(23(22)27)8-9-20-28(5)11-10-21(32)26(2,3)24(28)18(31)14-30(20,29)7/h17,19-20,22-24H,1,8-15H2,2-7H3/t17-,19+,20+,22+,23+,24-,27-,28+,29+,30+/m0/s1
Canonical SMILES:  O=C1O[C@H]2[C@@H](C1=C)[C@@H]1[C@@](C2)(C)CC[C@@]2([C@H]1CC[C@H]1[C@@]2(C)CC(=O)[C@@H]2[C@]1(C)CCC(=O)C2(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
NPO28378 Kokoona ochracea Species Celastraceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT168 Cell Line P388 Mus musculus ED50 = 0.53 ug/ml 1800637
NPT2 Others Unspecified ED50 = 4.5 ug/ml 1800637
NPT2 Others Unspecified ED50 = 9.2 ug/ml 1800637
NPT2 Others Unspecified ED50 = 5.5 ug/ml 1800637
NPT2 Others Unspecified ED50 > 20 ug/ml 1800637
NPT453 Cell Line HT-1080 Homo sapiens ED50 = 8.6 ug/ml 1800637
NPT2 Others Unspecified ED50 = 8.3 ug/ml 1800637
NPT2 Others Unspecified ED50 = 12 ug/ml 1800637

  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 NPC280877 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
0.9773 High Similarity NPC475700
0.9062 High Similarity NPC221421
0.875 High Similarity NPC170862
0.8462 Intermediate Similarity NPC472505
0.8295 Intermediate Similarity NPC471475
0.828 Intermediate Similarity NPC28227
0.8265 Intermediate Similarity NPC252295
0.8261 Intermediate Similarity NPC471042
0.8247 Intermediate Similarity NPC307164
0.8202 Intermediate Similarity NPC170038
0.8182 Intermediate Similarity NPC63020
0.8152 Intermediate Similarity NPC98270
0.809 Intermediate Similarity NPC118987
0.8081 Intermediate Similarity NPC473155
0.8081 Intermediate Similarity NPC176845
0.8061 Intermediate Similarity NPC322063
0.8043 Intermediate Similarity NPC475509
0.8041 Intermediate Similarity NPC100257
0.8041 Intermediate Similarity NPC224410
0.8022 Intermediate Similarity NPC476458
0.8022 Intermediate Similarity NPC226988
0.8022 Intermediate Similarity NPC258153
0.8021 Intermediate Similarity NPC160506
0.8 Intermediate Similarity NPC288699
0.8 Intermediate Similarity NPC476303
0.8 Intermediate Similarity NPC470906
0.7981 Intermediate Similarity NPC61411
0.798 Intermediate Similarity NPC475894
0.7979 Intermediate Similarity NPC175293
0.7959 Intermediate Similarity NPC210214
0.7959 Intermediate Similarity NPC33473
0.7957 Intermediate Similarity NPC470223
0.7935 Intermediate Similarity NPC472740
0.7935 Intermediate Similarity NPC245866
0.7921 Intermediate Similarity NPC310981
0.7921 Intermediate Similarity NPC474327
0.79 Intermediate Similarity NPC271387
0.79 Intermediate Similarity NPC153792
0.7895 Intermediate Similarity NPC4309
0.7895 Intermediate Similarity NPC474719
0.7872 Intermediate Similarity NPC195640
0.7872 Intermediate Similarity NPC470051
0.7872 Intermediate Similarity NPC470050
0.7872 Intermediate Similarity NPC80590
0.7864 Intermediate Similarity NPC189616
0.7849 Intermediate Similarity NPC219011
0.7849 Intermediate Similarity NPC263974
0.7849 Intermediate Similarity NPC470011
0.7849 Intermediate Similarity NPC100391
0.7843 Intermediate Similarity NPC15396
0.7812 Intermediate Similarity NPC177141
0.7812 Intermediate Similarity NPC471043
0.7789 Intermediate Similarity NPC33768
0.7789 Intermediate Similarity NPC134197
0.7778 Intermediate Similarity NPC469599
0.7767 Intermediate Similarity NPC476237
0.7767 Intermediate Similarity NPC176883
0.7767 Intermediate Similarity NPC36321
0.7767 Intermediate Similarity NPC470310
0.7766 Intermediate Similarity NPC201655
0.7766 Intermediate Similarity NPC323765
0.7755 Intermediate Similarity NPC294263
0.7755 Intermediate Similarity NPC229976
0.7742 Intermediate Similarity NPC471037
0.7742 Intermediate Similarity NPC194637
0.7742 Intermediate Similarity NPC54468
0.7732 Intermediate Similarity NPC101651
0.7732 Intermediate Similarity NPC159748
0.7732 Intermediate Similarity NPC475776
0.7732 Intermediate Similarity NPC273199
0.7723 Intermediate Similarity NPC78427
0.7723 Intermediate Similarity NPC98868
0.7723 Intermediate Similarity NPC16911
0.7717 Intermediate Similarity NPC38642
0.7717 Intermediate Similarity NPC232625
0.7708 Intermediate Similarity NPC183374
0.7708 Intermediate Similarity NPC226863
0.7708 Intermediate Similarity NPC16377
0.7708 Intermediate Similarity NPC211162
0.7708 Intermediate Similarity NPC474845
0.77 Intermediate Similarity NPC13949
0.77 Intermediate Similarity NPC104568
0.7692 Intermediate Similarity NPC310586
0.7692 Intermediate Similarity NPC228669
0.7692 Intermediate Similarity NPC192744
0.7692 Intermediate Similarity NPC164835
0.7684 Intermediate Similarity NPC9231
0.7684 Intermediate Similarity NPC185638
0.7684 Intermediate Similarity NPC2783
0.7684 Intermediate Similarity NPC70661
0.7684 Intermediate Similarity NPC85698
0.7684 Intermediate Similarity NPC12774
0.7677 Intermediate Similarity NPC294266
0.767 Intermediate Similarity NPC170615
0.7653 Intermediate Similarity NPC190442
0.7653 Intermediate Similarity NPC150383
0.7653 Intermediate Similarity NPC471901
0.7653 Intermediate Similarity NPC250753
0.7653 Intermediate Similarity NPC470230
0.7653 Intermediate Similarity NPC218301
0.7653 Intermediate Similarity NPC154101
0.7647 Intermediate Similarity NPC201406
0.7647 Intermediate Similarity NPC287676
0.7634 Intermediate Similarity NPC170985
0.7629 Intermediate Similarity NPC283409
0.7629 Intermediate Similarity NPC11611
0.7629 Intermediate Similarity NPC116146
0.7629 Intermediate Similarity NPC24772
0.7629 Intermediate Similarity NPC285982
0.7624 Intermediate Similarity NPC292133
0.7624 Intermediate Similarity NPC151488
0.7624 Intermediate Similarity NPC204054
0.7624 Intermediate Similarity NPC257726
0.7614 Intermediate Similarity NPC279241
0.7609 Intermediate Similarity NPC290508
0.7609 Intermediate Similarity NPC304194
0.7609 Intermediate Similarity NPC73052
0.7609 Intermediate Similarity NPC293418
0.7609 Intermediate Similarity NPC6823
0.7604 Intermediate Similarity NPC269360
0.7604 Intermediate Similarity NPC167877
0.7604 Intermediate Similarity NPC181103
0.7604 Intermediate Similarity NPC305029
0.7604 Intermediate Similarity NPC24728
0.7604 Intermediate Similarity NPC264005
0.76 Intermediate Similarity NPC98639
0.76 Intermediate Similarity NPC281134
0.7596 Intermediate Similarity NPC254202
0.7596 Intermediate Similarity NPC180204
0.7596 Intermediate Similarity NPC112009
0.7593 Intermediate Similarity NPC470311
0.7579 Intermediate Similarity NPC264317
0.7579 Intermediate Similarity NPC294438
0.7576 Intermediate Similarity NPC475657
0.7576 Intermediate Similarity NPC224060
0.7576 Intermediate Similarity NPC474185
0.7576 Intermediate Similarity NPC471902
0.7576 Intermediate Similarity NPC244356
0.7576 Intermediate Similarity NPC473690
0.7576 Intermediate Similarity NPC287118
0.7576 Intermediate Similarity NPC169343
0.7573 Intermediate Similarity NPC99411
0.7573 Intermediate Similarity NPC289148
0.7573 Intermediate Similarity NPC163963
0.7573 Intermediate Similarity NPC52899
0.7553 Intermediate Similarity NPC175410
0.7553 Intermediate Similarity NPC470046
0.7553 Intermediate Similarity NPC470047
0.7551 Intermediate Similarity NPC212679
0.7551 Intermediate Similarity NPC469595
0.7551 Intermediate Similarity NPC220454
0.7551 Intermediate Similarity NPC198818
0.7549 Intermediate Similarity NPC469986
0.7547 Intermediate Similarity NPC220974
0.7547 Intermediate Similarity NPC470952
0.7547 Intermediate Similarity NPC91034
0.7528 Intermediate Similarity NPC474524
0.7528 Intermediate Similarity NPC475517
0.7527 Intermediate Similarity NPC103754
0.7527 Intermediate Similarity NPC474484
0.7526 Intermediate Similarity NPC254572
0.7526 Intermediate Similarity NPC229407
0.7526 Intermediate Similarity NPC472739
0.7526 Intermediate Similarity NPC48824
0.7526 Intermediate Similarity NPC471149
0.7526 Intermediate Similarity NPC250687
0.7526 Intermediate Similarity NPC215831
0.7525 Intermediate Similarity NPC111684
0.7525 Intermediate Similarity NPC29410
0.7525 Intermediate Similarity NPC200054
0.7525 Intermediate Similarity NPC164750
0.7525 Intermediate Similarity NPC58052
0.7524 Intermediate Similarity NPC119493
0.7524 Intermediate Similarity NPC98603
0.7523 Intermediate Similarity NPC475524
0.7523 Intermediate Similarity NPC100267
0.75 Intermediate Similarity NPC201459
0.75 Intermediate Similarity NPC305835
0.75 Intermediate Similarity NPC148628
0.75 Intermediate Similarity NPC47853
0.75 Intermediate Similarity NPC286153
0.75 Intermediate Similarity NPC286519
0.75 Intermediate Similarity NPC264127
0.75 Intermediate Similarity NPC304832
0.75 Intermediate Similarity NPC303863
0.75 Intermediate Similarity NPC308351
0.75 Intermediate Similarity NPC472223
0.75 Intermediate Similarity NPC238593
0.75 Intermediate Similarity NPC88203
0.75 Intermediate Similarity NPC16270
0.75 Intermediate Similarity NPC271266
0.75 Intermediate Similarity NPC76866
0.75 Intermediate Similarity NPC214946
0.75 Intermediate Similarity NPC246736
0.75 Intermediate Similarity NPC472738
0.75 Intermediate Similarity NPC472224
0.7477 Intermediate Similarity NPC255082
0.7477 Intermediate Similarity NPC211224
0.7476 Intermediate Similarity NPC108371
0.7476 Intermediate Similarity NPC293866

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC280877 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
0.8085 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.8021 Intermediate Similarity NPD8035 Phase 2
0.8021 Intermediate Similarity NPD8034 Phase 2
0.7895 Intermediate Similarity NPD6903 Approved
0.7872 Intermediate Similarity NPD6409 Approved
0.7872 Intermediate Similarity NPD5330 Approved
0.7872 Intermediate Similarity NPD7146 Approved
0.7872 Intermediate Similarity NPD7521 Approved
0.7872 Intermediate Similarity NPD6684 Approved
0.7872 Intermediate Similarity NPD7334 Approved
0.7778 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7755 Intermediate Similarity NPD6399 Phase 3
0.7653 Intermediate Similarity NPD5693 Phase 1
0.7579 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7553 Intermediate Similarity NPD4788 Approved
0.7526 Intermediate Similarity NPD6672 Approved
0.7526 Intermediate Similarity NPD5737 Approved
0.75 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD7900 Approved
0.75 Intermediate Similarity NPD5777 Approved
0.7453 Intermediate Similarity NPD6008 Approved
0.7449 Intermediate Similarity NPD6904 Approved
0.7449 Intermediate Similarity NPD6673 Approved
0.7449 Intermediate Similarity NPD6080 Approved
0.7374 Intermediate Similarity NPD5207 Approved
0.7327 Intermediate Similarity NPD6001 Approved
0.732 Intermediate Similarity NPD6098 Approved
0.7282 Intermediate Similarity NPD6083 Phase 2
0.7282 Intermediate Similarity NPD6084 Phase 2
0.7282 Intermediate Similarity NPD7902 Approved
0.7273 Intermediate Similarity NPD6051 Approved
0.7263 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7212 Intermediate Similarity NPD7638 Approved
0.7212 Intermediate Similarity NPD5696 Approved
0.7172 Intermediate Similarity NPD5208 Approved
0.7157 Intermediate Similarity NPD7748 Approved
0.7143 Intermediate Similarity NPD7640 Approved
0.7143 Intermediate Similarity NPD7639 Approved
0.7129 Intermediate Similarity NPD6050 Approved
0.7117 Intermediate Similarity NPD6649 Approved
0.7117 Intermediate Similarity NPD6650 Approved
0.7105 Intermediate Similarity NPD7115 Discovery
0.7103 Intermediate Similarity NPD6052 Approved
0.7091 Intermediate Similarity NPD6373 Approved
0.7091 Intermediate Similarity NPD6372 Approved
0.7087 Intermediate Similarity NPD5695 Phase 3
0.7041 Intermediate Similarity NPD1694 Approved
0.703 Intermediate Similarity NPD5692 Phase 3
0.7 Intermediate Similarity NPD6881 Approved
0.7 Intermediate Similarity NPD6899 Approved
0.7 Intermediate Similarity NPD7320 Approved
0.6972 Remote Similarity NPD6402 Approved
0.6972 Remote Similarity NPD7128 Approved
0.6972 Remote Similarity NPD5739 Approved
0.6972 Remote Similarity NPD6675 Approved
0.6961 Remote Similarity NPD7515 Phase 2
0.6961 Remote Similarity NPD5694 Approved
0.6939 Remote Similarity NPD3665 Phase 1
0.6939 Remote Similarity NPD4786 Approved
0.6939 Remote Similarity NPD3666 Approved
0.6939 Remote Similarity NPD3133 Approved
0.6909 Remote Similarity NPD5697 Approved
0.6875 Remote Similarity NPD6883 Approved
0.6875 Remote Similarity NPD7290 Approved
0.6875 Remote Similarity NPD7102 Approved
0.6863 Remote Similarity NPD5785 Approved
0.6847 Remote Similarity NPD6011 Approved
0.6814 Remote Similarity NPD6869 Approved
0.6814 Remote Similarity NPD6617 Approved
0.6814 Remote Similarity NPD6847 Approved
0.6814 Remote Similarity NPD8130 Phase 1
0.6796 Remote Similarity NPD5284 Approved
0.6796 Remote Similarity NPD5281 Approved
0.6786 Remote Similarity NPD6012 Approved
0.6786 Remote Similarity NPD6013 Approved
0.6786 Remote Similarity NPD6014 Approved
0.6768 Remote Similarity NPD3668 Phase 3
0.6765 Remote Similarity NPD4753 Phase 2
0.6762 Remote Similarity NPD5210 Approved
0.6762 Remote Similarity NPD4629 Approved
0.6757 Remote Similarity NPD6614 Approved
0.6757 Remote Similarity NPD5701 Approved
0.6754 Remote Similarity NPD6882 Approved
0.6754 Remote Similarity NPD8297 Approved
0.6735 Remote Similarity NPD3667 Approved
0.6735 Remote Similarity NPD4221 Approved
0.6735 Remote Similarity NPD4223 Phase 3
0.6702 Remote Similarity NPD3702 Approved
0.67 Remote Similarity NPD5329 Approved
0.6697 Remote Similarity NPD7632 Discontinued
0.6696 Remote Similarity NPD8133 Approved
0.6667 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6639 Remote Similarity NPD7507 Approved
0.6635 Remote Similarity NPD6079 Approved
0.6634 Remote Similarity NPD3618 Phase 1
0.6632 Remote Similarity NPD6117 Approved
0.663 Remote Similarity NPD4244 Approved
0.663 Remote Similarity NPD4245 Approved
0.6609 Remote Similarity NPD6053 Discontinued
0.6607 Remote Similarity NPD6412 Phase 2
0.6604 Remote Similarity NPD5654 Approved
0.6602 Remote Similarity NPD1695 Approved
0.6602 Remote Similarity NPD5328 Approved
0.66 Remote Similarity NPD4197 Approved
0.6596 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6583 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6574 Remote Similarity NPD4225 Approved
0.6571 Remote Similarity NPD4202 Approved
0.6569 Remote Similarity NPD3573 Approved
0.6562 Remote Similarity NPD6116 Phase 1
0.6559 Remote Similarity NPD6081 Approved
0.6552 Remote Similarity NPD7094 Approved
0.6552 Remote Similarity NPD6858 Approved
0.6545 Remote Similarity NPD5211 Phase 2
0.6542 Remote Similarity NPD4697 Phase 3
0.6532 Remote Similarity NPD7736 Approved
0.6522 Remote Similarity NPD3698 Phase 2
0.6514 Remote Similarity NPD5285 Approved
0.6514 Remote Similarity NPD5286 Approved
0.6514 Remote Similarity NPD4696 Approved
0.65 Remote Similarity NPD5362 Discontinued
0.6495 Remote Similarity NPD6115 Approved
0.6495 Remote Similarity NPD6114 Approved
0.6495 Remote Similarity NPD6118 Approved
0.6495 Remote Similarity NPD6697 Approved
0.6481 Remote Similarity NPD4755 Approved
0.6481 Remote Similarity NPD5959 Approved
0.648 Remote Similarity NPD7319 Approved
0.6475 Remote Similarity NPD7457 Clinical (unspecified phase)
0.6471 Remote Similarity NPD4688 Approved
0.6471 Remote Similarity NPD6335 Approved
0.6471 Remote Similarity NPD4690 Approved
0.6471 Remote Similarity NPD4138 Approved
0.6471 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6471 Remote Similarity NPD4689 Approved
0.6471 Remote Similarity NPD4693 Phase 3
0.6471 Remote Similarity NPD5205 Approved
0.6471 Remote Similarity NPD5690 Phase 2
0.6455 Remote Similarity NPD5223 Approved
0.6449 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6442 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6441 Remote Similarity NPD6274 Approved
0.6429 Remote Similarity NPD5141 Approved
0.6423 Remote Similarity NPD7492 Approved
0.6417 Remote Similarity NPD7100 Approved
0.6417 Remote Similarity NPD7101 Approved
0.641 Remote Similarity NPD4632 Approved
0.6404 Remote Similarity NPD6686 Approved
0.6396 Remote Similarity NPD5226 Approved
0.6396 Remote Similarity NPD5225 Approved
0.6396 Remote Similarity NPD4633 Approved
0.6396 Remote Similarity NPD5224 Approved
0.6389 Remote Similarity NPD5222 Approved
0.6389 Remote Similarity NPD5221 Approved
0.6389 Remote Similarity NPD7732 Phase 3
0.6389 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6387 Remote Similarity NPD6317 Approved
0.6383 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6383 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6374 Remote Similarity NPD4224 Phase 2
0.6373 Remote Similarity NPD5363 Approved
0.6373 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6371 Remote Similarity NPD6616 Approved
0.6364 Remote Similarity NPD4700 Approved
0.6364 Remote Similarity NPD6054 Approved
0.6339 Remote Similarity NPD5175 Approved
0.6339 Remote Similarity NPD5174 Approved
0.6333 Remote Similarity NPD7327 Approved
0.6333 Remote Similarity NPD6313 Approved
0.6333 Remote Similarity NPD7328 Approved
0.6333 Remote Similarity NPD6314 Approved
0.633 Remote Similarity NPD5173 Approved
0.632 Remote Similarity NPD7078 Approved
0.6316 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6311 Remote Similarity NPD5279 Phase 3
0.6311 Remote Similarity NPD5280 Approved
0.6311 Remote Similarity NPD5786 Approved
0.6311 Remote Similarity NPD4694 Approved
0.6311 Remote Similarity NPD8033 Approved
0.6303 Remote Similarity NPD6868 Approved
0.63 Remote Similarity NPD5369 Approved
0.6281 Remote Similarity NPD7516 Approved
0.6277 Remote Similarity NPD4691 Approved
0.6277 Remote Similarity NPD4747 Approved
0.6277 Remote Similarity NPD4789 Approved
0.6263 Remote Similarity NPD4195 Approved
0.626 Remote Similarity NPD6370 Approved
0.625 Remote Similarity NPD6009 Approved
0.6238 Remote Similarity NPD4269 Approved
0.6238 Remote Similarity NPD4270 Approved
0.623 Remote Similarity NPD6059 Approved
0.623 Remote Similarity NPD8294 Approved
0.623 Remote Similarity NPD6319 Approved
0.623 Remote Similarity NPD8377 Approved
0.621 Remote Similarity NPD7604 Phase 2
0.62 Remote Similarity NPD4695 Discontinued
0.6195 Remote Similarity NPD4754 Approved
0.619 Remote Similarity NPD8293 Discontinued
0.6179 Remote Similarity NPD8296 Approved
0.6179 Remote Similarity NPD6908 Approved

Structure

External Identifiers

PubChem CID   44576109
ChEMBL   CHEMBL519879
ZINC  

Physicochemical Properties

Molecular Weight:  466.31
ALogP:  2.2011
MLogP:  4.32
XLogP:  6.498
# Rotatable Bonds:  6
Polar Surface Area:  60.44
# H-Bond Aceptor:  4
# H-Bond Donor:  0
# Rings:  6
# Heavy Atoms:  34

Download Data

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Structure MOL file  
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Biological Activities  
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