Natural Product: NPC108078

Natural Product ID:  NPC108078
Common Name:   Rel-Bendigole F
IUPAC Name:   (4R)-4-[(7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Synonyms:   Rel-Bendigole F
Molecular Formula:   C24H34O5
Standard InCHIKey:  QKYFOPPSEWXMGR-DFQOQHGMSA-N
Standard InCHI:  InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h8-10,13,16-20,22,26-27H,4-7,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
Canonical SMILES:  OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)CC2=CC(=O)C=C[C@]12C)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
NPO33346 Actinomadura sp. SBMs009 Species Thermomonosporaceae Bacteria PMID[21684166]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 71000 nM PubChem BioAssay data set

  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 NPC108078 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
0.9674 High Similarity NPC114274
0.9239 High Similarity NPC245972
0.9239 High Similarity NPC196485
0.9149 High Similarity NPC320306
0.9032 High Similarity NPC111015
0.9032 High Similarity NPC166906
0.9022 High Similarity NPC272746
0.9011 High Similarity NPC474704
0.9011 High Similarity NPC475921
0.9011 High Similarity NPC1015
0.9011 High Similarity NPC186688
0.9011 High Similarity NPC31985
0.9 High Similarity NPC58063
0.9 High Similarity NPC142361
0.9 High Similarity NPC474684
0.9 High Similarity NPC475740
0.8969 High Similarity NPC293753
0.8958 High Similarity NPC327431
0.8936 High Similarity NPC317586
0.8936 High Similarity NPC470016
0.8911 High Similarity NPC197428
0.8901 High Similarity NPC471722
0.8901 High Similarity NPC242864
0.8889 High Similarity NPC31564
0.8889 High Similarity NPC155011
0.8889 High Similarity NPC474778
0.8889 High Similarity NPC474733
0.8889 High Similarity NPC474732
0.8889 High Similarity NPC145879
0.8854 High Similarity NPC477854
0.8854 High Similarity NPC103051
0.8842 High Similarity NPC305483
0.8842 High Similarity NPC250757
0.8842 High Similarity NPC96859
0.8842 High Similarity NPC173272
0.8842 High Similarity NPC328162
0.8842 High Similarity NPC477853
0.8842 High Similarity NPC301534
0.883 High Similarity NPC279410
0.883 High Similarity NPC119562
0.8817 High Similarity NPC189520
0.8817 High Similarity NPC86266
0.8817 High Similarity NPC110657
0.8817 High Similarity NPC131872
0.8817 High Similarity NPC212301
0.8804 High Similarity NPC119416
0.8804 High Similarity NPC128496
0.88 High Similarity NPC472925
0.8791 High Similarity NPC187376
0.8791 High Similarity NPC159046
0.8791 High Similarity NPC233836
0.8778 High Similarity NPC29447
0.8778 High Similarity NPC470574
0.8776 High Similarity NPC234892
0.8776 High Similarity NPC22388
0.875 High Similarity NPC253826
0.875 High Similarity NPC99726
0.8738 High Similarity NPC71348
0.8737 High Similarity NPC88310
0.8737 High Similarity NPC48330
0.8737 High Similarity NPC271195
0.8737 High Similarity NPC279974
0.8723 High Similarity NPC107674
0.8723 High Similarity NPC141497
0.8723 High Similarity NPC170220
0.8723 High Similarity NPC477855
0.8723 High Similarity NPC475255
0.8723 High Similarity NPC470376
0.8723 High Similarity NPC470375
0.871 High Similarity NPC85173
0.871 High Similarity NPC126993
0.871 High Similarity NPC471896
0.871 High Similarity NPC48010
0.871 High Similarity NPC191684
0.8696 High Similarity NPC328539
0.8696 High Similarity NPC193360
0.8687 High Similarity NPC249187
0.8687 High Similarity NPC247957
0.8687 High Similarity NPC312900
0.8681 High Similarity NPC475022
0.8681 High Similarity NPC55309
0.8681 High Similarity NPC222613
0.8681 High Similarity NPC28252
0.8681 High Similarity NPC72133
0.8681 High Similarity NPC118648
0.8673 High Similarity NPC472924
0.8667 High Similarity NPC221758
0.8667 High Similarity NPC472265
0.8667 High Similarity NPC214043
0.8667 High Similarity NPC85774
0.8667 High Similarity NPC59453
0.8667 High Similarity NPC33913
0.866 High Similarity NPC108368
0.866 High Similarity NPC57079
0.866 High Similarity NPC194196
0.8646 High Similarity NPC471153
0.8646 High Similarity NPC472941
0.8646 High Similarity NPC456
0.8646 High Similarity NPC7124
0.8632 High Similarity NPC49670
0.8632 High Similarity NPC8993
0.8632 High Similarity NPC471207
0.8617 High Similarity NPC185936
0.8617 High Similarity NPC4036
0.8617 High Similarity NPC233455
0.8617 High Similarity NPC145067
0.8617 High Similarity NPC26888
0.8617 High Similarity NPC168027
0.8617 High Similarity NPC233116
0.8617 High Similarity NPC65120
0.8617 High Similarity NPC297265
0.8617 High Similarity NPC475806
0.8617 High Similarity NPC473998
0.8617 High Similarity NPC158030
0.8602 High Similarity NPC275740
0.8602 High Similarity NPC146554
0.8602 High Similarity NPC262043
0.8602 High Similarity NPC77168
0.8602 High Similarity NPC473999
0.8602 High Similarity NPC26959
0.8602 High Similarity NPC309603
0.8602 High Similarity NPC262858
0.8602 High Similarity NPC472240
0.8602 High Similarity NPC84271
0.8602 High Similarity NPC102414
0.8602 High Similarity NPC268406
0.8602 High Similarity NPC32830
0.8602 High Similarity NPC474245
0.8602 High Similarity NPC86319
0.86 High Similarity NPC255309
0.8587 High Similarity NPC93778
0.8587 High Similarity NPC141292
0.8587 High Similarity NPC96496
0.8586 High Similarity NPC136289
0.8586 High Similarity NPC477054
0.8571 High Similarity NPC266955
0.8571 High Similarity NPC154072
0.8571 High Similarity NPC470074
0.8571 High Similarity NPC469948
0.8571 High Similarity NPC316964
0.8571 High Similarity NPC197823
0.8557 High Similarity NPC122294
0.8557 High Similarity NPC43747
0.8557 High Similarity NPC190554
0.8544 High Similarity NPC5284
0.8542 High Similarity NPC174948
0.8542 High Similarity NPC469995
0.8542 High Similarity NPC318282
0.8542 High Similarity NPC469599
0.8542 High Similarity NPC173875
0.8542 High Similarity NPC476174
0.8526 High Similarity NPC206810
0.8526 High Similarity NPC134826
0.8526 High Similarity NPC12722
0.8526 High Similarity NPC470224
0.8526 High Similarity NPC79117
0.8526 High Similarity NPC214756
0.8526 High Similarity NPC474736
0.8526 High Similarity NPC295643
0.8526 High Similarity NPC272075
0.8515 High Similarity NPC278628
0.8515 High Similarity NPC257353
0.8515 High Similarity NPC323834
0.8515 High Similarity NPC96377
0.8515 High Similarity NPC231530
0.8511 High Similarity NPC475965
0.8511 High Similarity NPC175628
0.8511 High Similarity NPC469400
0.8511 High Similarity NPC474842
0.8511 High Similarity NPC148414
0.8511 High Similarity NPC111585
0.85 High Similarity NPC264048
0.85 High Similarity NPC95899
0.8495 Intermediate Similarity NPC310752
0.8495 Intermediate Similarity NPC471724
0.8495 Intermediate Similarity NPC143767
0.8495 Intermediate Similarity NPC474677
0.8495 Intermediate Similarity NPC131470
0.8495 Intermediate Similarity NPC473229
0.8495 Intermediate Similarity NPC292491
0.8491 Intermediate Similarity NPC270958
0.8485 Intermediate Similarity NPC477053
0.8485 Intermediate Similarity NPC282524
0.8485 Intermediate Similarity NPC115899
0.8485 Intermediate Similarity NPC476223
0.8485 Intermediate Similarity NPC81530
0.8485 Intermediate Similarity NPC477052
0.8485 Intermediate Similarity NPC476240
0.8485 Intermediate Similarity NPC477051
0.8485 Intermediate Similarity NPC224720
0.8478 Intermediate Similarity NPC51014
0.8478 Intermediate Similarity NPC474970
0.8478 Intermediate Similarity NPC73038
0.8469 Intermediate Similarity NPC166745
0.8469 Intermediate Similarity NPC478056
0.8469 Intermediate Similarity NPC235464
0.8469 Intermediate Similarity NPC197386
0.8469 Intermediate Similarity NPC119036
0.8469 Intermediate Similarity NPC16021
0.8462 Intermediate Similarity NPC473246

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC108078 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
0.9022 High Similarity NPD6079 Approved
0.8804 High Similarity NPD5328 Approved
0.8681 High Similarity NPD3618 Phase 1
0.8667 High Similarity NPD4786 Approved
0.8646 High Similarity NPD5221 Approved
0.8646 High Similarity NPD5222 Approved
0.8646 High Similarity NPD5220 Clinical (unspecified phase)
0.8617 High Similarity NPD7515 Phase 2
0.8557 High Similarity NPD5173 Approved
0.8529 High Similarity NPD6899 Approved
0.8529 High Similarity NPD6881 Approved
0.8526 High Similarity NPD6399 Phase 3
0.8444 Intermediate Similarity NPD3667 Approved
0.8431 Intermediate Similarity NPD5697 Approved
0.8384 Intermediate Similarity NPD5286 Approved
0.8384 Intermediate Similarity NPD4696 Approved
0.8384 Intermediate Similarity NPD5285 Approved
0.8365 Intermediate Similarity NPD6883 Approved
0.8365 Intermediate Similarity NPD7290 Approved
0.8365 Intermediate Similarity NPD7102 Approved
0.835 Intermediate Similarity NPD6011 Approved
0.8333 Intermediate Similarity NPD6402 Approved
0.8333 Intermediate Similarity NPD7128 Approved
0.8333 Intermediate Similarity NPD4202 Approved
0.8333 Intermediate Similarity NPD6675 Approved
0.8333 Intermediate Similarity NPD5739 Approved
0.8302 Intermediate Similarity NPD4632 Approved
0.83 Intermediate Similarity NPD5223 Approved
0.8286 Intermediate Similarity NPD6650 Approved
0.8286 Intermediate Similarity NPD8130 Phase 1
0.8286 Intermediate Similarity NPD6617 Approved
0.8286 Intermediate Similarity NPD6847 Approved
0.8286 Intermediate Similarity NPD6869 Approved
0.8286 Intermediate Similarity NPD6649 Approved
0.8283 Intermediate Similarity NPD7638 Approved
0.8269 Intermediate Similarity NPD6012 Approved
0.8269 Intermediate Similarity NPD6014 Approved
0.8269 Intermediate Similarity NPD6013 Approved
0.8265 Intermediate Similarity NPD4697 Phase 3
0.8261 Intermediate Similarity NPD3133 Approved
0.8261 Intermediate Similarity NPD3665 Phase 1
0.8261 Intermediate Similarity NPD3666 Approved
0.8247 Intermediate Similarity NPD7748 Approved
0.8218 Intermediate Similarity NPD5224 Approved
0.8218 Intermediate Similarity NPD5226 Approved
0.8218 Intermediate Similarity NPD4633 Approved
0.8218 Intermediate Similarity NPD5225 Approved
0.8218 Intermediate Similarity NPD5211 Phase 2
0.8208 Intermediate Similarity NPD8297 Approved
0.8208 Intermediate Similarity NPD6882 Approved
0.82 Intermediate Similarity NPD7639 Approved
0.82 Intermediate Similarity NPD7640 Approved
0.8182 Intermediate Similarity NPD6084 Phase 2
0.8182 Intermediate Similarity NPD6083 Phase 2
0.8182 Intermediate Similarity NPD4755 Approved
0.8173 Intermediate Similarity NPD7320 Approved
0.8172 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.8137 Intermediate Similarity NPD5175 Approved
0.8137 Intermediate Similarity NPD5174 Approved
0.8105 Intermediate Similarity NPD6672 Approved
0.8105 Intermediate Similarity NPD5737 Approved
0.8095 Intermediate Similarity NPD6372 Approved
0.8095 Intermediate Similarity NPD6373 Approved
0.8085 Intermediate Similarity NPD7521 Approved
0.8085 Intermediate Similarity NPD5330 Approved
0.8085 Intermediate Similarity NPD7146 Approved
0.8085 Intermediate Similarity NPD6684 Approved
0.8085 Intermediate Similarity NPD6409 Approved
0.8085 Intermediate Similarity NPD7334 Approved
0.8077 Intermediate Similarity NPD5701 Approved
0.8073 Intermediate Similarity NPD6009 Approved
0.8073 Intermediate Similarity NPD7115 Discovery
0.8058 Intermediate Similarity NPD5141 Approved
0.8021 Intermediate Similarity NPD4753 Phase 2
0.802 Intermediate Similarity NPD4700 Approved
0.8019 Intermediate Similarity NPD4634 Approved
0.8 Intermediate Similarity NPD7902 Approved
0.7982 Intermediate Similarity NPD6868 Approved
0.7981 Intermediate Similarity NPD6008 Approved
0.798 Intermediate Similarity NPD4629 Approved
0.798 Intermediate Similarity NPD5210 Approved
0.7944 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7917 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7917 Intermediate Similarity NPD6903 Approved
0.7895 Intermediate Similarity NPD5279 Phase 3
0.7895 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7872 Intermediate Similarity NPD3668 Phase 3
0.7857 Intermediate Similarity NPD5281 Approved
0.7857 Intermediate Similarity NPD5284 Approved
0.7857 Intermediate Similarity NPD6319 Approved
0.7849 Intermediate Similarity NPD4221 Approved
0.7849 Intermediate Similarity NPD4223 Phase 3
0.7838 Intermediate Similarity NPD6335 Approved
0.783 Intermediate Similarity NPD4729 Approved
0.783 Intermediate Similarity NPD4730 Approved
0.783 Intermediate Similarity NPD5168 Approved
0.7807 Intermediate Similarity NPD7604 Phase 2
0.7802 Intermediate Similarity NPD6115 Approved
0.7802 Intermediate Similarity NPD6114 Approved
0.7802 Intermediate Similarity NPD6697 Approved
0.7802 Intermediate Similarity NPD6118 Approved
0.78 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.78 Intermediate Similarity NPD5695 Phase 3
0.7789 Intermediate Similarity NPD5329 Approved
0.7788 Intermediate Similarity NPD5983 Phase 2
0.7788 Intermediate Similarity NPD4754 Approved
0.7768 Intermediate Similarity NPD7101 Approved
0.7768 Intermediate Similarity NPD7100 Approved
0.7748 Intermediate Similarity NPD6317 Approved
0.7745 Intermediate Similarity NPD5696 Approved
0.7739 Intermediate Similarity NPD7492 Approved
0.7708 Intermediate Similarity NPD5690 Phase 2
0.77 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.77 Intermediate Similarity NPD7900 Approved
0.7699 Intermediate Similarity NPD6054 Approved
0.7685 Intermediate Similarity NPD5247 Approved
0.7685 Intermediate Similarity NPD5250 Approved
0.7685 Intermediate Similarity NPD5251 Approved
0.7685 Intermediate Similarity NPD5135 Approved
0.7685 Intermediate Similarity NPD5169 Approved
0.7685 Intermediate Similarity NPD5248 Approved
0.7685 Intermediate Similarity NPD5134 Clinical (unspecified phase)
0.7685 Intermediate Similarity NPD5249 Phase 3
0.7684 Intermediate Similarity NPD4197 Approved
0.7679 Intermediate Similarity NPD6314 Approved
0.7679 Intermediate Similarity NPD6313 Approved
0.7677 Intermediate Similarity NPD8035 Phase 2
0.7677 Intermediate Similarity NPD8034 Phase 2
0.7672 Intermediate Similarity NPD6616 Approved
0.7672 Intermediate Similarity NPD6336 Discontinued
0.7667 Intermediate Similarity NPD6942 Approved
0.7667 Intermediate Similarity NPD7339 Approved
0.7664 Intermediate Similarity NPD5128 Approved
0.7658 Intermediate Similarity NPD6274 Approved
0.7653 Intermediate Similarity NPD6904 Approved
0.7653 Intermediate Similarity NPD6080 Approved
0.7653 Intermediate Similarity NPD6673 Approved
0.7642 Intermediate Similarity NPD4768 Approved
0.7642 Intermediate Similarity NPD4767 Approved
0.7634 Intermediate Similarity NPD7525 Registered
0.7634 Intermediate Similarity NPD4695 Discontinued
0.7629 Intermediate Similarity NPD3573 Approved
0.7615 Intermediate Similarity NPD5217 Approved
0.7615 Intermediate Similarity NPD5215 Approved
0.7615 Intermediate Similarity NPD5216 Approved
0.7615 Intermediate Similarity NPD5127 Approved
0.7607 Intermediate Similarity NPD7078 Approved
0.7582 Intermediate Similarity NPD6117 Approved
0.7579 Intermediate Similarity NPD4788 Approved
0.757 Intermediate Similarity NPD6412 Phase 2
0.7565 Intermediate Similarity NPD6370 Approved
0.7542 Intermediate Similarity NPD7736 Approved
0.7527 Intermediate Similarity NPD4195 Approved
0.7526 Intermediate Similarity NPD5205 Approved
0.7526 Intermediate Similarity NPD4689 Approved
0.7526 Intermediate Similarity NPD4690 Approved
0.7526 Intermediate Similarity NPD4688 Approved
0.7526 Intermediate Similarity NPD4693 Phase 3
0.7526 Intermediate Similarity NPD4138 Approved
0.7524 Intermediate Similarity NPD7632 Discontinued
0.75 Intermediate Similarity NPD6116 Phase 1
0.7478 Intermediate Similarity NPD6291 Clinical (unspecified phase)
0.7478 Intermediate Similarity NPD6016 Approved
0.7478 Intermediate Similarity NPD6015 Approved
0.7475 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7419 Intermediate Similarity NPD5784 Clinical (unspecified phase)
0.7419 Intermediate Similarity NPD3617 Approved
0.7414 Intermediate Similarity NPD5988 Approved
0.7411 Intermediate Similarity NPD5167 Approved
0.7391 Intermediate Similarity NPD6059 Approved
0.7391 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.7374 Intermediate Similarity NPD5208 Approved
0.7363 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7353 Intermediate Similarity NPD6001 Approved
0.7347 Intermediate Similarity NPD6098 Approved
0.7347 Intermediate Similarity NPD5280 Approved
0.7347 Intermediate Similarity NPD4694 Approved
0.7328 Intermediate Similarity NPD6908 Approved
0.7328 Intermediate Similarity NPD6909 Approved
0.7327 Intermediate Similarity NPD6050 Approved
0.7327 Intermediate Similarity NPD5694 Approved
0.7327 Intermediate Similarity NPD6411 Approved
0.7327 Intermediate Similarity NPD7637 Suspended
0.7327 Intermediate Similarity NPD5693 Phase 1
0.7311 Intermediate Similarity NPD8293 Discontinued
0.7245 Intermediate Similarity NPD1694 Approved
0.7245 Intermediate Similarity NPD5363 Approved
0.7238 Intermediate Similarity NPD4225 Approved
0.7238 Intermediate Similarity NPD5290 Discontinued
0.7228 Intermediate Similarity NPD5692 Phase 3
0.7228 Intermediate Similarity NPD5785 Approved
0.7228 Intermediate Similarity NPD5207 Approved
0.7222 Intermediate Similarity NPD4691 Approved
0.7222 Intermediate Similarity NPD4747 Approved
0.7182 Intermediate Similarity NPD6686 Approved
0.7174 Intermediate Similarity NPD4058 Approved
0.7172 Intermediate Similarity NPD4623 Approved
0.7172 Intermediate Similarity NPD4519 Discontinued
0.7143 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD4809 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   5283999
ChEMBL   CHEMBL1915271
ZINC  

Physicochemical Properties

Molecular Weight:  402.24
ALogP:  0.39
MLogP:  3.55
XLogP:  3.289
# Rotatable Bonds:  10
Polar Surface Area:  94.83
# H-Bond Aceptor:  5
# H-Bond Donor:  3
# Rings:  4
# Heavy Atoms:  29

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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