Natural Product: NPC472742

Natural Product ID:  NPC472742
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C30H50O3
Standard InCHIKey:  YTPQEUBFYGPAJF-KXUQHDAPSA-N
Standard InCHI:  InChI=1S/C30H50O3/c1-18(2)19-10-13-30(17-31)15-14-27(5)20(25(19)30)8-9-22-28(27,6)12-11-21-26(3,4)23(32)16-24(33)29(21,22)7/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20+,21-,22-,23+,24+,25+,27+,28+,29-,30+/m0/s1
Canonical SMILES:  OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)[C@H](O)C[C@H](C3(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
NPO22471 Maytenus cuzcoina Species Celastraceae Eukaryota Root barks Urubamba, Cusco, Peru PMID[25927586]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT24 Organism Human immunodeficiency virus 1 Human immunodeficiency virus 1 Inhibition < 50 % 11325240

  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 NPC472742 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 NPC80297
1.0 High Similarity NPC475727
1.0 High Similarity NPC116119
0.9865 High Similarity NPC475679
0.9726 High Similarity NPC202540
0.9595 High Similarity NPC31828
0.9589 High Similarity NPC78067
0.9589 High Similarity NPC278091
0.9589 High Similarity NPC93662
0.9452 High Similarity NPC240235
0.9452 High Similarity NPC212879
0.9452 High Similarity NPC178383
0.9452 High Similarity NPC231256
0.9452 High Similarity NPC104387
0.9324 High Similarity NPC14112
0.9324 High Similarity NPC86305
0.9315 High Similarity NPC192638
0.9315 High Similarity NPC25511
0.9315 High Similarity NPC308440
0.9315 High Similarity NPC62657
0.9315 High Similarity NPC472503
0.9231 High Similarity NPC470929
0.92 High Similarity NPC248830
0.92 High Similarity NPC212241
0.92 High Similarity NPC119355
0.9079 High Similarity NPC477819
0.9079 High Similarity NPC102708
0.9079 High Similarity NPC42853
0.9079 High Similarity NPC477817
0.9041 High Similarity NPC111234
0.8987 High Similarity NPC85095
0.8987 High Similarity NPC232023
0.8987 High Similarity NPC113978
0.8987 High Similarity NPC211135
0.8987 High Similarity NPC216420
0.8961 High Similarity NPC49599
0.8961 High Similarity NPC476316
0.8961 High Similarity NPC49627
0.8933 High Similarity NPC103822
0.8933 High Similarity NPC185536
0.8933 High Similarity NPC230704
0.8933 High Similarity NPC3403
0.8933 High Similarity NPC70982
0.8904 High Similarity NPC45296
0.8875 High Similarity NPC86238
0.8846 High Similarity NPC71535
0.8846 High Similarity NPC78545
0.8831 High Similarity NPC472499
0.8831 High Similarity NPC472500
0.8816 High Similarity NPC91573
0.88 High Similarity NPC196358
0.88 High Similarity NPC254509
0.88 High Similarity NPC49168
0.88 High Similarity NPC5046
0.88 High Similarity NPC145552
0.8734 High Similarity NPC470383
0.8734 High Similarity NPC242350
0.8718 High Similarity NPC24504
0.8701 High Similarity NPC257191
0.8701 High Similarity NPC260301
0.8701 High Similarity NPC307336
0.8701 High Similarity NPC331618
0.8684 High Similarity NPC200243
0.8667 High Similarity NPC195489
0.8667 High Similarity NPC211009
0.8659 High Similarity NPC71520
0.8659 High Similarity NPC269058
0.8659 High Similarity NPC121981
0.8659 High Similarity NPC201273
0.8642 High Similarity NPC209802
0.8642 High Similarity NPC256567
0.8642 High Similarity NPC255882
0.8625 High Similarity NPC248886
0.8608 High Similarity NPC47149
0.859 High Similarity NPC472501
0.859 High Similarity NPC301707
0.859 High Similarity NPC472502
0.859 High Similarity NPC285761
0.859 High Similarity NPC475
0.859 High Similarity NPC167037
0.859 High Similarity NPC244385
0.859 High Similarity NPC472342
0.859 High Similarity NPC138621
0.859 High Similarity NPC6978
0.8571 High Similarity NPC237460
0.8571 High Similarity NPC74258
0.8554 High Similarity NPC477600
0.8533 High Similarity NPC301226
0.8519 High Similarity NPC246956
0.8519 High Similarity NPC475726
0.8519 High Similarity NPC5280
0.8519 High Similarity NPC110778
0.8519 High Similarity NPC477818
0.8519 High Similarity NPC472743
0.8514 High Similarity NPC129829
0.8514 High Similarity NPC254037
0.8481 Intermediate Similarity NPC273410
0.8481 Intermediate Similarity NPC80530
0.8481 Intermediate Similarity NPC472463
0.8462 Intermediate Similarity NPC138502
0.8452 Intermediate Similarity NPC473436
0.8442 Intermediate Similarity NPC144075
0.8434 Intermediate Similarity NPC6605
0.8434 Intermediate Similarity NPC24277
0.8415 Intermediate Similarity NPC299963
0.8415 Intermediate Similarity NPC264665
0.8415 Intermediate Similarity NPC475745
0.8415 Intermediate Similarity NPC474482
0.8415 Intermediate Similarity NPC74595
0.84 Intermediate Similarity NPC192192
0.8395 Intermediate Similarity NPC472504
0.8375 Intermediate Similarity NPC322313
0.8375 Intermediate Similarity NPC236237
0.8375 Intermediate Similarity NPC102253
0.8375 Intermediate Similarity NPC13554
0.8356 Intermediate Similarity NPC142712
0.8354 Intermediate Similarity NPC85346
0.8354 Intermediate Similarity NPC65897
0.8354 Intermediate Similarity NPC230295
0.8354 Intermediate Similarity NPC302041
0.8354 Intermediate Similarity NPC158662
0.8354 Intermediate Similarity NPC98386
0.8354 Intermediate Similarity NPC87604
0.8354 Intermediate Similarity NPC196753
0.8354 Intermediate Similarity NPC253807
0.8353 Intermediate Similarity NPC101886
0.8333 Intermediate Similarity NPC63958
0.8333 Intermediate Similarity NPC269360
0.8333 Intermediate Similarity NPC264005
0.8333 Intermediate Similarity NPC189883
0.8333 Intermediate Similarity NPC73875
0.8333 Intermediate Similarity NPC38141
0.8313 Intermediate Similarity NPC470360
0.8313 Intermediate Similarity NPC294438
0.8313 Intermediate Similarity NPC292553
0.8313 Intermediate Similarity NPC264317
0.8312 Intermediate Similarity NPC476736
0.8293 Intermediate Similarity NPC193870
0.8293 Intermediate Similarity NPC141941
0.8289 Intermediate Similarity NPC127094
0.8272 Intermediate Similarity NPC157655
0.8256 Intermediate Similarity NPC10274
0.8256 Intermediate Similarity NPC46758
0.825 Intermediate Similarity NPC53744
0.825 Intermediate Similarity NPC5604
0.825 Intermediate Similarity NPC1319
0.8243 Intermediate Similarity NPC269077
0.8243 Intermediate Similarity NPC48079
0.8243 Intermediate Similarity NPC253303
0.8235 Intermediate Similarity NPC4574
0.8235 Intermediate Similarity NPC471900
0.8235 Intermediate Similarity NPC212596
0.8228 Intermediate Similarity NPC214570
0.8228 Intermediate Similarity NPC34177
0.8228 Intermediate Similarity NPC157996
0.8228 Intermediate Similarity NPC101475
0.8228 Intermediate Similarity NPC40394
0.8219 Intermediate Similarity NPC27243
0.8219 Intermediate Similarity NPC300442
0.8219 Intermediate Similarity NPC476737
0.8214 Intermediate Similarity NPC6391
0.8214 Intermediate Similarity NPC168231
0.8214 Intermediate Similarity NPC12774
0.8214 Intermediate Similarity NPC98236
0.8214 Intermediate Similarity NPC299068
0.8214 Intermediate Similarity NPC2783
0.8214 Intermediate Similarity NPC472738
0.8214 Intermediate Similarity NPC269396
0.8205 Intermediate Similarity NPC121744
0.8205 Intermediate Similarity NPC118508
0.8205 Intermediate Similarity NPC141071
0.8205 Intermediate Similarity NPC322353
0.8205 Intermediate Similarity NPC471723
0.8205 Intermediate Similarity NPC257347
0.8193 Intermediate Similarity NPC474233
0.8193 Intermediate Similarity NPC474493
0.8193 Intermediate Similarity NPC127606
0.8193 Intermediate Similarity NPC124172
0.8193 Intermediate Similarity NPC475798
0.8182 Intermediate Similarity NPC277399
0.8182 Intermediate Similarity NPC472506
0.8171 Intermediate Similarity NPC477599
0.8171 Intermediate Similarity NPC218616
0.8171 Intermediate Similarity NPC30166
0.8171 Intermediate Similarity NPC296701
0.8161 Intermediate Similarity NPC219516
0.8158 Intermediate Similarity NPC283316
0.8148 Intermediate Similarity NPC26117
0.8148 Intermediate Similarity NPC206735
0.8148 Intermediate Similarity NPC236112
0.814 Intermediate Similarity NPC105495
0.814 Intermediate Similarity NPC109744
0.814 Intermediate Similarity NPC213832
0.814 Intermediate Similarity NPC57954
0.814 Intermediate Similarity NPC470361
0.8133 Intermediate Similarity NPC469987
0.8133 Intermediate Similarity NPC472741
0.8125 Intermediate Similarity NPC470396
0.8125 Intermediate Similarity NPC300499
0.8125 Intermediate Similarity NPC148977

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472742 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
0.8375 Intermediate Similarity NPD7525 Registered
0.8313 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.825 Intermediate Similarity NPD7645 Phase 2
0.7975 Intermediate Similarity NPD6942 Approved
0.7975 Intermediate Similarity NPD7339 Approved
0.7805 Intermediate Similarity NPD6929 Approved
0.7792 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.7711 Intermediate Similarity NPD6931 Approved
0.7711 Intermediate Similarity NPD6930 Phase 2
0.7654 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.7561 Intermediate Similarity NPD5776 Phase 2
0.7561 Intermediate Similarity NPD6932 Approved
0.7561 Intermediate Similarity NPD6925 Approved
0.7556 Intermediate Similarity NPD8035 Phase 2
0.7556 Intermediate Similarity NPD8034 Phase 2
0.747 Intermediate Similarity NPD7145 Approved
0.7442 Intermediate Similarity NPD6695 Phase 3
0.7407 Intermediate Similarity NPD6926 Approved
0.7407 Intermediate Similarity NPD6924 Approved
0.7381 Intermediate Similarity NPD6683 Phase 2
0.7356 Intermediate Similarity NPD4786 Approved
0.7356 Intermediate Similarity NPD7338 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD5328 Approved
0.7303 Intermediate Similarity NPD4751 Clinical (unspecified phase)
0.7294 Intermediate Similarity NPD7514 Phase 3
0.7273 Intermediate Similarity NPD6893 Approved
0.7262 Intermediate Similarity NPD6115 Approved
0.7262 Intermediate Similarity NPD6114 Approved
0.7262 Intermediate Similarity NPD6697 Approved
0.7262 Intermediate Similarity NPD6118 Approved
0.725 Intermediate Similarity NPD4787 Phase 1
0.7241 Intermediate Similarity NPD4788 Approved
0.7229 Intermediate Similarity NPD6933 Approved
0.7209 Intermediate Similarity NPD6902 Approved
0.7191 Intermediate Similarity NPD3618 Phase 1
0.7174 Intermediate Similarity NPD6079 Approved
0.716 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.716 Intermediate Similarity NPD4243 Approved
0.716 Intermediate Similarity NPD7150 Approved
0.716 Intermediate Similarity NPD7151 Approved
0.716 Intermediate Similarity NPD7152 Approved
0.716 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.7126 Intermediate Similarity NPD3667 Approved
0.7125 Intermediate Similarity NPD6923 Approved
0.7125 Intermediate Similarity NPD6922 Approved
0.7111 Intermediate Similarity NPD7524 Approved
0.7111 Intermediate Similarity NPD7750 Discontinued
0.7108 Intermediate Similarity NPD3703 Phase 2
0.7093 Intermediate Similarity NPD7332 Phase 2
0.7093 Intermediate Similarity NPD6928 Phase 2
0.7093 Intermediate Similarity NPD4748 Discontinued
0.7083 Intermediate Similarity NPD7638 Approved
0.7037 Intermediate Similarity NPD7144 Approved
0.7037 Intermediate Similarity NPD7143 Approved
0.7024 Intermediate Similarity NPD6117 Approved
0.7011 Intermediate Similarity NPD6898 Phase 1
0.701 Intermediate Similarity NPD7640 Approved
0.701 Intermediate Similarity NPD7639 Approved
0.6989 Remote Similarity NPD7515 Phase 2
0.6988 Remote Similarity NPD4785 Approved
0.6988 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6988 Remote Similarity NPD4784 Approved
0.6941 Remote Similarity NPD6116 Phase 1
0.6915 Remote Similarity NPD4202 Approved
0.6914 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6914 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6897 Remote Similarity NPD7509 Discontinued
0.6809 Remote Similarity NPD7087 Discontinued
0.6804 Remote Similarity NPD4755 Approved
0.6778 Remote Similarity NPD3133 Approved
0.6778 Remote Similarity NPD3665 Phase 1
0.6778 Remote Similarity NPD3666 Approved
0.6706 Remote Similarity NPD4190 Phase 3
0.6706 Remote Similarity NPD5275 Approved
0.6701 Remote Similarity NPD4697 Phase 3
0.6701 Remote Similarity NPD5222 Approved
0.6701 Remote Similarity NPD5221 Approved
0.6701 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4700 Approved
0.6667 Remote Similarity NPD5286 Approved
0.6667 Remote Similarity NPD4696 Approved
0.6667 Remote Similarity NPD5285 Approved
0.6667 Remote Similarity NPD7748 Approved
0.6633 Remote Similarity NPD5173 Approved
0.6627 Remote Similarity NPD4789 Approved
0.6627 Remote Similarity NPD4245 Approved
0.6627 Remote Similarity NPD4244 Approved
0.6606 Remote Similarity NPD7328 Approved
0.6606 Remote Similarity NPD7327 Approved
0.6596 Remote Similarity NPD4753 Phase 2
0.6591 Remote Similarity NPD4195 Approved
0.6585 Remote Similarity NPD5360 Phase 3
0.6585 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6562 Remote Similarity NPD6399 Phase 3
0.6545 Remote Similarity NPD7516 Approved
0.6535 Remote Similarity NPD5224 Approved
0.6535 Remote Similarity NPD7632 Discontinued
0.6535 Remote Similarity NPD5226 Approved
0.6535 Remote Similarity NPD5225 Approved
0.6535 Remote Similarity NPD4633 Approved
0.6535 Remote Similarity NPD5211 Phase 2
0.6506 Remote Similarity NPD3698 Phase 2
0.6505 Remote Similarity NPD6675 Approved
0.6505 Remote Similarity NPD6402 Approved
0.6505 Remote Similarity NPD7128 Approved
0.6505 Remote Similarity NPD5739 Approved
0.6477 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6471 Remote Similarity NPD5175 Approved
0.6471 Remote Similarity NPD5174 Approved
0.6465 Remote Similarity NPD7902 Approved
0.6458 Remote Similarity NPD7637 Suspended
0.6452 Remote Similarity NPD5279 Phase 3
0.6436 Remote Similarity NPD5223 Approved
0.6429 Remote Similarity NPD8378 Approved
0.6429 Remote Similarity NPD8296 Approved
0.6429 Remote Similarity NPD8380 Approved
0.6429 Remote Similarity NPD8335 Approved
0.6429 Remote Similarity NPD8379 Approved
0.642 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6415 Remote Similarity NPD4634 Approved
0.6413 Remote Similarity NPD3668 Phase 3
0.6408 Remote Similarity NPD5141 Approved
0.64 Remote Similarity NPD5290 Discontinued
0.6392 Remote Similarity NPD8171 Discontinued
0.6389 Remote Similarity NPD8133 Approved
0.6381 Remote Similarity NPD7320 Approved
0.6381 Remote Similarity NPD6899 Approved
0.6381 Remote Similarity NPD6881 Approved
0.6374 Remote Similarity NPD4221 Approved
0.6374 Remote Similarity NPD4223 Phase 3
0.6354 Remote Similarity NPD7136 Phase 2
0.6354 Remote Similarity NPD6701 Clinical (unspecified phase)
0.6354 Remote Similarity NPD6700 Approved
0.6346 Remote Similarity NPD4768 Approved
0.6346 Remote Similarity NPD4767 Approved
0.6344 Remote Similarity NPD5329 Approved
0.6339 Remote Similarity NPD8377 Approved
0.6339 Remote Similarity NPD8294 Approved
0.6322 Remote Similarity NPD8264 Approved
0.6321 Remote Similarity NPD6372 Approved
0.6321 Remote Similarity NPD6373 Approved
0.6316 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6311 Remote Similarity NPD4754 Approved
0.63 Remote Similarity NPD6083 Phase 2
0.63 Remote Similarity NPD6084 Phase 2
0.6292 Remote Similarity NPD3671 Phase 1
0.6289 Remote Similarity NPD6703 Approved
0.6289 Remote Similarity NPD6702 Approved
0.6286 Remote Similarity NPD5697 Approved
0.6286 Remote Similarity NPD5701 Approved
0.6286 Remote Similarity NPD6412 Phase 2
0.6283 Remote Similarity NPD8033 Approved
0.6275 Remote Similarity NPD4159 Approved
0.6263 Remote Similarity NPD4629 Approved
0.6263 Remote Similarity NPD5210 Approved
0.6262 Remote Similarity NPD7102 Approved
0.6262 Remote Similarity NPD6883 Approved
0.6262 Remote Similarity NPD7290 Approved
0.6237 Remote Similarity NPD4197 Approved
0.6226 Remote Similarity NPD4729 Approved
0.6226 Remote Similarity NPD4730 Approved
0.6226 Remote Similarity NPD5128 Approved
0.6204 Remote Similarity NPD6649 Approved
0.6204 Remote Similarity NPD6869 Approved
0.6204 Remote Similarity NPD6847 Approved
0.6204 Remote Similarity NPD6650 Approved
0.6204 Remote Similarity NPD6617 Approved
0.6204 Remote Similarity NPD8130 Phase 1
0.619 Remote Similarity NPD6705 Phase 1
0.6168 Remote Similarity NPD6014 Approved
0.6168 Remote Similarity NPD6013 Approved
0.6168 Remote Similarity NPD6012 Approved
0.6163 Remote Similarity NPD4758 Discontinued
0.6162 Remote Similarity NPD7900 Approved
0.6162 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6147 Remote Similarity NPD8297 Approved
0.6147 Remote Similarity NPD6882 Approved
0.6111 Remote Similarity NPD5249 Phase 3
0.6111 Remote Similarity NPD5247 Approved
0.6111 Remote Similarity NPD5248 Approved
0.6111 Remote Similarity NPD5250 Approved
0.6111 Remote Similarity NPD5251 Approved
0.6111 Remote Similarity NPD3617 Approved
0.6105 Remote Similarity NPD7146 Approved
0.6105 Remote Similarity NPD5205 Approved
0.6105 Remote Similarity NPD7521 Approved
0.6105 Remote Similarity NPD6409 Approved
0.6105 Remote Similarity NPD4138 Approved
0.6105 Remote Similarity NPD4690 Approved
0.6105 Remote Similarity NPD7334 Approved
0.6105 Remote Similarity NPD4689 Approved
0.6105 Remote Similarity NPD4688 Approved
0.6105 Remote Similarity NPD5330 Approved
0.6105 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6105 Remote Similarity NPD6684 Approved
0.6105 Remote Similarity NPD4693 Phase 3
0.6098 Remote Similarity NPD371 Approved
0.6091 Remote Similarity NPD4632 Approved
0.6082 Remote Similarity NPD6051 Approved
0.6075 Remote Similarity NPD6011 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3581950
ZINC  

Physicochemical Properties

Molecular Weight:  458.38
ALogP:  1.5675
MLogP:  4.43
XLogP:  8.051
# Rotatable Bonds:  11
Polar Surface Area:  60.69
# H-Bond Aceptor:  3
# H-Bond Donor:  3
# Rings:  5
# Heavy Atoms:  33

Download Data

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