Natural Product: NPC477813

Natural Product ID:  NPC477813
Common Name:   Dehydropachymic Acid
IUPAC Name:   2-[(3S,5R,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
Synonyms:   Dehydropachymic Acid
Molecular Formula:   C33H50O5
Standard InCHIKey:  RWIALJIVPUCERT-MTHWCOGXSA-N
Standard InCHI:  InChI=1S/C33H50O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h12,14,19,22,25-28,35H,3,10-11,13,15-18H2,1-2,4-9H3,(H,36,37)/t22?,25-,26+,27+,28+,31-,32-,33+/m1/s1
Canonical SMILES:  CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C1C2=CC[C@]2([C@@]1(C)C[C@H]([C@@H]2C(C(=O)O)CCC(=C)C(C)C)O)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
NPO33546 Poria coco Species Eukaryota Yunnan, Kunming, China PMID[17488130]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT164 Organism Human herpesvirus 4 Human herpesvirus 4 Inhibition = 0 % 17488130
NPT164 Organism Human herpesvirus 4 Human herpesvirus 4 Inhibition = 28.1 % 17488130
NPT164 Organism Human herpesvirus 4 Human herpesvirus 4 Inhibition = 72.4 % 17488130
NPT164 Organism Human herpesvirus 4 Human herpesvirus 4 Inhibition = 95.1 % 17488130
NPT80 Cell Line Raji Homo sapiens Activity = 70 % 17488130

  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 NPC477813 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
0.967 High Similarity NPC69548
0.967 High Similarity NPC162001
0.967 High Similarity NPC184848
0.967 High Similarity NPC45324
0.967 High Similarity NPC222845
0.9362 High Similarity NPC48647
0.9362 High Similarity NPC186810
0.9341 High Similarity NPC23434
0.9239 High Similarity NPC152897
0.9239 High Similarity NPC66429
0.9239 High Similarity NPC470376
0.9239 High Similarity NPC470375
0.9231 High Similarity NPC111585
0.9231 High Similarity NPC148414
0.9231 High Similarity NPC123854
0.9231 High Similarity NPC175628
0.913 High Similarity NPC26888
0.9121 High Similarity NPC474889
0.9121 High Similarity NPC84271
0.9121 High Similarity NPC102414
0.9121 High Similarity NPC77168
0.9043 High Similarity NPC263347
0.9022 High Similarity NPC46281
0.9022 High Similarity NPC471896
0.9011 High Similarity NPC48866
0.9011 High Similarity NPC183546
0.9011 High Similarity NPC294480
0.9011 High Similarity NPC247406
0.8947 High Similarity NPC155676
0.8936 High Similarity NPC7165
0.8936 High Similarity NPC469406
0.8925 High Similarity NPC154101
0.8925 High Similarity NPC297265
0.8913 High Similarity NPC54689
0.8901 High Similarity NPC233836
0.8901 High Similarity NPC187376
0.8901 High Similarity NPC312215
0.8901 High Similarity NPC159046
0.8889 High Similarity NPC477812
0.8842 High Similarity NPC469599
0.8842 High Similarity NPC20546
0.883 High Similarity NPC470224
0.8804 High Similarity NPC242864
0.8791 High Similarity NPC55309
0.8791 High Similarity NPC28252
0.8791 High Similarity NPC212843
0.875 High Similarity NPC120708
0.875 High Similarity NPC173272
0.8737 High Similarity NPC49670
0.8737 High Similarity NPC159410
0.8723 High Similarity NPC45269
0.871 High Similarity NPC474704
0.871 High Similarity NPC475921
0.87 High Similarity NPC472227
0.87 High Similarity NPC472228
0.8696 High Similarity NPC474684
0.8696 High Similarity NPC142361
0.866 High Similarity NPC469432
0.8646 High Similarity NPC48330
0.8646 High Similarity NPC279974
0.8632 High Similarity NPC170220
0.8632 High Similarity NPC141497
0.8632 High Similarity NPC107674
0.8632 High Similarity NPC243866
0.8617 High Similarity NPC469400
0.8617 High Similarity NPC44240
0.8614 High Similarity NPC278628
0.8614 High Similarity NPC231530
0.86 High Similarity NPC140723
0.8587 High Similarity NPC325594
0.8586 High Similarity NPC99411
0.8526 High Similarity NPC189520
0.8526 High Similarity NPC86266
0.8526 High Similarity NPC212301
0.8526 High Similarity NPC110657
0.8526 High Similarity NPC150383
0.8511 High Similarity NPC474679
0.8511 High Similarity NPC155479
0.85 High Similarity NPC22388
0.8495 Intermediate Similarity NPC167877
0.8469 Intermediate Similarity NPC141401
0.8469 Intermediate Similarity NPC57416
0.8469 Intermediate Similarity NPC475894
0.8469 Intermediate Similarity NPC107243
0.8462 Intermediate Similarity NPC197428
0.8454 Intermediate Similarity NPC317586
0.8454 Intermediate Similarity NPC473648
0.8454 Intermediate Similarity NPC470016
0.8447 Intermediate Similarity NPC94529
0.8431 Intermediate Similarity NPC475494
0.8421 Intermediate Similarity NPC20388
0.8416 Intermediate Similarity NPC236390
0.8404 Intermediate Similarity NPC97884
0.8404 Intermediate Similarity NPC472220
0.84 Intermediate Similarity NPC474327
0.84 Intermediate Similarity NPC473514
0.8387 Intermediate Similarity NPC73038
0.8387 Intermediate Similarity NPC6979
0.8387 Intermediate Similarity NPC94755
0.8387 Intermediate Similarity NPC474970
0.8387 Intermediate Similarity NPC155011
0.8384 Intermediate Similarity NPC477854
0.8384 Intermediate Similarity NPC235464
0.8384 Intermediate Similarity NPC119036
0.8384 Intermediate Similarity NPC166745
0.8381 Intermediate Similarity NPC292196
0.8367 Intermediate Similarity NPC327788
0.8367 Intermediate Similarity NPC253115
0.8367 Intermediate Similarity NPC42042
0.8367 Intermediate Similarity NPC95565
0.8367 Intermediate Similarity NPC304899
0.8367 Intermediate Similarity NPC327179
0.8352 Intermediate Similarity NPC296367
0.8351 Intermediate Similarity NPC111015
0.8351 Intermediate Similarity NPC166906
0.8351 Intermediate Similarity NPC471720
0.835 Intermediate Similarity NPC220974
0.8333 Intermediate Similarity NPC29705
0.8333 Intermediate Similarity NPC160506
0.8333 Intermediate Similarity NPC96268
0.8317 Intermediate Similarity NPC473928
0.8317 Intermediate Similarity NPC204450
0.8317 Intermediate Similarity NPC195290
0.8317 Intermediate Similarity NPC473788
0.8317 Intermediate Similarity NPC56498
0.8317 Intermediate Similarity NPC136289
0.8317 Intermediate Similarity NPC475558
0.8316 Intermediate Similarity NPC476733
0.8316 Intermediate Similarity NPC215029
0.8316 Intermediate Similarity NPC474570
0.8302 Intermediate Similarity NPC71348
0.83 Intermediate Similarity NPC218383
0.83 Intermediate Similarity NPC266955
0.83 Intermediate Similarity NPC476274
0.8286 Intermediate Similarity NPC6206
0.828 Intermediate Similarity NPC474218
0.8265 Intermediate Similarity NPC127063
0.8265 Intermediate Similarity NPC205173
0.8261 Intermediate Similarity NPC69279
0.8261 Intermediate Similarity NPC83569
0.8252 Intermediate Similarity NPC196528
0.8247 Intermediate Similarity NPC49776
0.8247 Intermediate Similarity NPC214697
0.8247 Intermediate Similarity NPC206810
0.8247 Intermediate Similarity NPC63118
0.8247 Intermediate Similarity NPC472942
0.8247 Intermediate Similarity NPC474436
0.8247 Intermediate Similarity NPC86368
0.8235 Intermediate Similarity NPC85742
0.8235 Intermediate Similarity NPC159442
0.8229 Intermediate Similarity NPC113989
0.8229 Intermediate Similarity NPC120840
0.8229 Intermediate Similarity NPC69622
0.8229 Intermediate Similarity NPC18872
0.8229 Intermediate Similarity NPC120968
0.8229 Intermediate Similarity NPC210037
0.8229 Intermediate Similarity NPC290614
0.8229 Intermediate Similarity NPC477872
0.8229 Intermediate Similarity NPC7260
0.8229 Intermediate Similarity NPC227467
0.8229 Intermediate Similarity NPC273621
0.8224 Intermediate Similarity NPC52634
0.8224 Intermediate Similarity NPC73455
0.8224 Intermediate Similarity NPC202889
0.8224 Intermediate Similarity NPC200944
0.8218 Intermediate Similarity NPC476223
0.8218 Intermediate Similarity NPC224720
0.8218 Intermediate Similarity NPC476240
0.8218 Intermediate Similarity NPC81530
0.8218 Intermediate Similarity NPC115899
0.8211 Intermediate Similarity NPC4309
0.8211 Intermediate Similarity NPC28227
0.8211 Intermediate Similarity NPC24816
0.8211 Intermediate Similarity NPC471722
0.82 Intermediate Similarity NPC164349
0.8191 Intermediate Similarity NPC264127
0.8191 Intermediate Similarity NPC72133
0.819 Intermediate Similarity NPC265655
0.819 Intermediate Similarity NPC170221
0.819 Intermediate Similarity NPC10064
0.8182 Intermediate Similarity NPC96859
0.8182 Intermediate Similarity NPC328162
0.8182 Intermediate Similarity NPC305483
0.8182 Intermediate Similarity NPC471153
0.8182 Intermediate Similarity NPC477853
0.8182 Intermediate Similarity NPC7124
0.8173 Intermediate Similarity NPC64844
0.8173 Intermediate Similarity NPC44063
0.8173 Intermediate Similarity NPC42847
0.8172 Intermediate Similarity NPC82902
0.8172 Intermediate Similarity NPC100391
0.8172 Intermediate Similarity NPC165064
0.8163 Intermediate Similarity NPC474922
0.8163 Intermediate Similarity NPC80365
0.8155 Intermediate Similarity NPC471293
0.8155 Intermediate Similarity NPC28656
0.8152 Intermediate Similarity NPC201852
0.8152 Intermediate Similarity NPC15910
0.8144 Intermediate Similarity NPC212948
0.8144 Intermediate Similarity NPC60755

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477813 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
0.8632 High Similarity NPD6399 Phase 3
0.8431 Intermediate Similarity NPD6402 Approved
0.8431 Intermediate Similarity NPD5739 Approved
0.8431 Intermediate Similarity NPD6675 Approved
0.8431 Intermediate Similarity NPD7128 Approved
0.8365 Intermediate Similarity NPD6373 Approved
0.8365 Intermediate Similarity NPD6372 Approved
0.8333 Intermediate Similarity NPD8034 Phase 2
0.8333 Intermediate Similarity NPD8035 Phase 2
0.8333 Intermediate Similarity NPD5281 Approved
0.8333 Intermediate Similarity NPD5284 Approved
0.8269 Intermediate Similarity NPD6899 Approved
0.8269 Intermediate Similarity NPD6881 Approved
0.8269 Intermediate Similarity NPD7320 Approved
0.8208 Intermediate Similarity NPD6649 Approved
0.8208 Intermediate Similarity NPD6650 Approved
0.8208 Intermediate Similarity NPD8130 Phase 1
0.8173 Intermediate Similarity NPD5697 Approved
0.8173 Intermediate Similarity NPD5701 Approved
0.8131 Intermediate Similarity NPD8297 Approved
0.8113 Intermediate Similarity NPD7102 Approved
0.8113 Intermediate Similarity NPD6883 Approved
0.8113 Intermediate Similarity NPD7290 Approved
0.81 Intermediate Similarity NPD6084 Phase 2
0.81 Intermediate Similarity NPD6083 Phase 2
0.81 Intermediate Similarity NPD7902 Approved
0.8095 Intermediate Similarity NPD6011 Approved
0.8081 Intermediate Similarity NPD5695 Phase 3
0.8061 Intermediate Similarity NPD4202 Approved
0.8037 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.8037 Intermediate Similarity NPD6869 Approved
0.8037 Intermediate Similarity NPD6847 Approved
0.8037 Intermediate Similarity NPD6617 Approved
0.8019 Intermediate Similarity NPD6014 Approved
0.8019 Intermediate Similarity NPD6012 Approved
0.8019 Intermediate Similarity NPD6013 Approved
0.8 Intermediate Similarity NPD3618 Phase 1
0.8 Intermediate Similarity NPD7521 Approved
0.8 Intermediate Similarity NPD7146 Approved
0.8 Intermediate Similarity NPD6684 Approved
0.8 Intermediate Similarity NPD5330 Approved
0.8 Intermediate Similarity NPD6409 Approved
0.8 Intermediate Similarity NPD7334 Approved
0.798 Intermediate Similarity NPD7748 Approved
0.7979 Intermediate Similarity NPD4786 Approved
0.7963 Intermediate Similarity NPD6882 Approved
0.7959 Intermediate Similarity NPD6050 Approved
0.7938 Intermediate Similarity NPD5328 Approved
0.7921 Intermediate Similarity NPD4755 Approved
0.79 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7895 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7857 Intermediate Similarity NPD5692 Phase 3
0.7857 Intermediate Similarity NPD5207 Approved
0.7843 Intermediate Similarity NPD5696 Approved
0.7843 Intermediate Similarity NPD7638 Approved
0.7835 Intermediate Similarity NPD6903 Approved
0.7835 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7812 Intermediate Similarity NPD5279 Phase 3
0.78 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.78 Intermediate Similarity NPD7900 Approved
0.7789 Intermediate Similarity NPD3666 Approved
0.7789 Intermediate Similarity NPD3133 Approved
0.7789 Intermediate Similarity NPD3665 Phase 1
0.7778 Intermediate Similarity NPD5694 Approved
0.7778 Intermediate Similarity NPD6079 Approved
0.7778 Intermediate Similarity NPD7515 Phase 2
0.7778 Intermediate Similarity NPD6411 Approved
0.7767 Intermediate Similarity NPD5286 Approved
0.7767 Intermediate Similarity NPD4700 Approved
0.7767 Intermediate Similarity NPD4696 Approved
0.7767 Intermediate Similarity NPD5285 Approved
0.7767 Intermediate Similarity NPD7640 Approved
0.7767 Intermediate Similarity NPD7639 Approved
0.7766 Intermediate Similarity NPD3667 Approved
0.7736 Intermediate Similarity NPD6008 Approved
0.7692 Intermediate Similarity NPD5223 Approved
0.7653 Intermediate Similarity NPD5737 Approved
0.7653 Intermediate Similarity NPD6672 Approved
0.7647 Intermediate Similarity NPD4697 Phase 3
0.7629 Intermediate Similarity NPD4694 Approved
0.7629 Intermediate Similarity NPD6098 Approved
0.7629 Intermediate Similarity NPD5280 Approved
0.7619 Intermediate Similarity NPD5224 Approved
0.7619 Intermediate Similarity NPD5211 Phase 2
0.7619 Intermediate Similarity NPD4633 Approved
0.7619 Intermediate Similarity NPD5226 Approved
0.7619 Intermediate Similarity NPD5225 Approved
0.7611 Intermediate Similarity NPD6335 Approved
0.7589 Intermediate Similarity NPD6274 Approved
0.7576 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7576 Intermediate Similarity NPD6080 Approved
0.7576 Intermediate Similarity NPD6673 Approved
0.7576 Intermediate Similarity NPD4753 Phase 2
0.7576 Intermediate Similarity NPD6101 Approved
0.7576 Intermediate Similarity NPD6904 Approved
0.7568 Intermediate Similarity NPD4632 Approved
0.7553 Intermediate Similarity NPD7525 Registered
0.7547 Intermediate Similarity NPD4754 Approved
0.7547 Intermediate Similarity NPD5174 Approved
0.7547 Intermediate Similarity NPD5175 Approved
0.7544 Intermediate Similarity NPD7100 Approved
0.7544 Intermediate Similarity NPD7101 Approved
0.7522 Intermediate Similarity NPD6317 Approved
0.7477 Intermediate Similarity NPD5141 Approved
0.7476 Intermediate Similarity NPD5221 Approved
0.7476 Intermediate Similarity NPD5222 Approved
0.7476 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7456 Intermediate Similarity NPD6313 Approved
0.7456 Intermediate Similarity NPD6314 Approved
0.7451 Intermediate Similarity NPD6001 Approved
0.7419 Intermediate Similarity NPD6116 Phase 1
0.7414 Intermediate Similarity NPD6909 Approved
0.7414 Intermediate Similarity NPD6908 Approved
0.7414 Intermediate Similarity NPD6291 Clinical (unspecified phase)
0.7407 Intermediate Similarity NPD4767 Approved
0.7407 Intermediate Similarity NPD4768 Approved
0.7404 Intermediate Similarity NPD5173 Approved
0.7396 Intermediate Similarity NPD4221 Approved
0.7396 Intermediate Similarity NPD4223 Phase 3
0.7379 Intermediate Similarity NPD5210 Approved
0.7379 Intermediate Similarity NPD5654 Approved
0.7379 Intermediate Similarity NPD4629 Approved
0.7368 Intermediate Similarity NPD6009 Approved
0.7368 Intermediate Similarity NPD7115 Discovery
0.7347 Intermediate Similarity NPD5329 Approved
0.7339 Intermediate Similarity NPD6412 Phase 2
0.7328 Intermediate Similarity NPD6319 Approved
0.7312 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.7312 Intermediate Similarity NPD6117 Approved
0.73 Intermediate Similarity NPD5208 Approved
0.7288 Intermediate Similarity NPD7604 Phase 2
0.7281 Intermediate Similarity NPD6868 Approved
0.7273 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD4729 Approved
0.7273 Intermediate Similarity NPD5128 Approved
0.7273 Intermediate Similarity NPD5690 Phase 2
0.7273 Intermediate Similarity NPD4730 Approved
0.7265 Intermediate Similarity NPD5983 Phase 2
0.7255 Intermediate Similarity NPD5693 Phase 1
0.725 Intermediate Similarity NPD8293 Discontinued
0.7245 Intermediate Similarity NPD3668 Phase 3
0.7245 Intermediate Similarity NPD4197 Approved
0.7238 Intermediate Similarity NPD5959 Approved
0.7228 Intermediate Similarity NPD6051 Approved
0.7227 Intermediate Similarity NPD7492 Approved
0.7216 Intermediate Similarity NPD6435 Approved
0.7207 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7204 Intermediate Similarity NPD7339 Approved
0.7204 Intermediate Similarity NPD6942 Approved
0.719 Intermediate Similarity NPD7736 Approved
0.7184 Intermediate Similarity NPD5779 Approved
0.7184 Intermediate Similarity NPD5778 Approved
0.7179 Intermediate Similarity NPD6059 Approved
0.7179 Intermediate Similarity NPD6054 Approved
0.7167 Intermediate Similarity NPD6336 Discontinued
0.7167 Intermediate Similarity NPD6616 Approved
0.7158 Intermediate Similarity NPD6697 Approved
0.7158 Intermediate Similarity NPD6118 Approved
0.7158 Intermediate Similarity NPD6115 Approved
0.7158 Intermediate Similarity NPD6114 Approved
0.7157 Intermediate Similarity NPD4096 Approved
0.7143 Intermediate Similarity NPD5169 Approved
0.7143 Intermediate Similarity NPD5247 Approved
0.7143 Intermediate Similarity NPD5251 Approved
0.7143 Intermediate Similarity NPD4634 Approved
0.7143 Intermediate Similarity NPD5134 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD5135 Approved
0.7143 Intermediate Similarity NPD4788 Approved
0.7143 Intermediate Similarity NPD5248 Approved
0.7143 Intermediate Similarity NPD5249 Phase 3
0.7143 Intermediate Similarity NPD5362 Discontinued
0.7143 Intermediate Similarity NPD5250 Approved
0.713 Intermediate Similarity NPD7632 Discontinued
0.7113 Intermediate Similarity NPD4692 Approved
0.7113 Intermediate Similarity NPD5369 Approved
0.7113 Intermediate Similarity NPD4139 Approved
0.7107 Intermediate Similarity NPD7078 Approved
0.71 Intermediate Similarity NPD4693 Phase 3
0.71 Intermediate Similarity NPD4690 Approved
0.71 Intermediate Similarity NPD5205 Approved
0.71 Intermediate Similarity NPD4689 Approved
0.71 Intermediate Similarity NPD4688 Approved
0.71 Intermediate Similarity NPD4138 Approved
0.7097 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7087 Intermediate Similarity NPD7637 Suspended
0.708 Intermediate Similarity NPD5127 Approved
0.708 Intermediate Similarity NPD5215 Approved
0.708 Intermediate Similarity NPD5216 Approved
0.708 Intermediate Similarity NPD5217 Approved
0.7059 Intermediate Similarity NPD6370 Approved
0.7059 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7025 Intermediate Similarity NPD7507 Approved
0.7019 Intermediate Similarity NPD5133 Approved
0.7018 Intermediate Similarity NPD6053 Discontinued
0.701 Intermediate Similarity NPD4748 Discontinued
0.701 Intermediate Similarity NPD5368 Approved
0.7 Intermediate Similarity NPD6082 Clinical (unspecified phase)
0.6979 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6975 Remote Similarity NPD6016 Approved
0.6975 Remote Similarity NPD6015 Approved

Structure

External Identifiers

PubChem CID   12133289
ChEMBL   CHEMBL226527
ZINC  

Physicochemical Properties

Molecular Weight:  526.37
ALogP:  2.7064
MLogP:  4.54
XLogP:  7.647
# Rotatable Bonds:  18
Polar Surface Area:  83.83
# H-Bond Aceptor:  5
# H-Bond Donor:  2
# Rings:  4
# Heavy Atoms:  38

Download Data

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Biological Activities  
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