Natural Product: NPC280654

Natural Product ID:  NPC280654
Common Name:   3,4-Seco-Olean-12-Ene-3,28-Dioic Acid
IUPAC Name:   (1S,2S,4aR,4bS,6aS,10aS,12aR)-1-(2-carboxyethyl)-1,4a,4b,9,9-pentamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid
Synonyms:  
Molecular Formula:   C30H48O4
Standard InCHIKey:  NQCJFEBTNHJJIB-NKQKOJDNSA-N
Standard InCHI:  InChI=1S/C30H48O4/c1-19(2)20-10-13-29(7)23(27(20,5)12-11-24(31)32)9-8-21-22-18-26(3,4)14-16-30(22,25(33)34)17-15-28(21,29)6/h8,19-20,22-23H,9-18H2,1-7H3,(H,31,32)(H,33,34)/t20-,22-,23+,27-,28+,29+,30-/m0/s1
Canonical SMILES:  OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1CC(C)(C)CC2)C(=O)O)C)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
NPO32595 junellia tridens Species Verbenaceae Eukaryota PMID[11141098]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 128 ug/ml 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 NPC280654 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 NPC110094
1.0 High Similarity NPC260385
0.9863 High Similarity NPC199595
0.9861 High Similarity NPC471899
0.9861 High Similarity NPC107039
0.9861 High Similarity NPC471897
0.973 High Similarity NPC104545
0.973 High Similarity NPC37038
0.9722 High Similarity NPC89294
0.96 High Similarity NPC221647
0.9595 High Similarity NPC231431
0.9595 High Similarity NPC16394
0.9467 High Similarity NPC477057
0.9351 High Similarity NPC200752
0.9342 High Similarity NPC142244
0.9342 High Similarity NPC471898
0.9342 High Similarity NPC162632
0.9342 High Similarity NPC267691
0.9342 High Similarity NPC274050
0.9342 High Similarity NPC263272
0.9315 High Similarity NPC279666
0.9315 High Similarity NPC192540
0.9231 High Similarity NPC156981
0.9231 High Similarity NPC96095
0.9221 High Similarity NPC69101
0.9221 High Similarity NPC251779
0.9189 High Similarity NPC69143
0.9178 High Similarity NPC241854
0.9178 High Similarity NPC103958
0.9178 High Similarity NPC283908
0.9178 High Similarity NPC161923
0.9178 High Similarity NPC183503
0.9178 High Similarity NPC251970
0.9178 High Similarity NPC476046
0.9167 High Similarity NPC160817
0.9103 High Similarity NPC70834
0.9091 High Similarity NPC278459
0.9041 High Similarity NPC36310
0.9 High Similarity NPC324063
0.8987 High Similarity NPC477289
0.8947 High Similarity NPC321514
0.8933 High Similarity NPC309399
0.8919 High Similarity NPC255168
0.8889 High Similarity NPC158141
0.8889 High Similarity NPC173089
0.8875 High Similarity NPC474537
0.8861 High Similarity NPC167103
0.8846 High Similarity NPC147066
0.8831 High Similarity NPC327674
0.8816 High Similarity NPC165711
0.88 High Similarity NPC476844
0.88 High Similarity NPC201027
0.878 High Similarity NPC474511
0.878 High Similarity NPC52169
0.878 High Similarity NPC182797
0.878 High Similarity NPC1753
0.878 High Similarity NPC474474
0.875 High Similarity NPC290445
0.875 High Similarity NPC36616
0.8718 High Similarity NPC267517
0.8701 High Similarity NPC179028
0.8684 High Similarity NPC246445
0.8684 High Similarity NPC180886
0.8675 High Similarity NPC293048
0.8675 High Similarity NPC274330
0.8675 High Similarity NPC270768
0.8675 High Similarity NPC234346
0.8675 High Similarity NPC59263
0.8675 High Similarity NPC25906
0.8675 High Similarity NPC290972
0.8675 High Similarity NPC143232
0.8675 High Similarity NPC198664
0.8675 High Similarity NPC474700
0.8675 High Similarity NPC64872
0.8675 High Similarity NPC477973
0.8675 High Similarity NPC130520
0.8675 High Similarity NPC61543
0.8675 High Similarity NPC281524
0.8675 High Similarity NPC127689
0.8675 High Similarity NPC121798
0.8675 High Similarity NPC263393
0.8675 High Similarity NPC225585
0.8667 High Similarity NPC166797
0.8667 High Similarity NPC301065
0.8667 High Similarity NPC237591
0.8667 High Similarity NPC3753
0.8659 High Similarity NPC102683
0.8659 High Similarity NPC130577
0.8659 High Similarity NPC18064
0.8659 High Similarity NPC71507
0.8659 High Similarity NPC88716
0.8659 High Similarity NPC51700
0.8659 High Similarity NPC98442
0.8659 High Similarity NPC171203
0.8659 High Similarity NPC142415
0.8659 High Similarity NPC293564
0.8659 High Similarity NPC68160
0.8659 High Similarity NPC307426
0.8659 High Similarity NPC242468
0.8608 High Similarity NPC38350
0.8608 High Similarity NPC201912
0.8608 High Similarity NPC327002
0.8608 High Similarity NPC3915
0.859 High Similarity NPC158846
0.859 High Similarity NPC477371
0.8571 High Similarity NPC113989
0.8571 High Similarity NPC477872
0.8571 High Similarity NPC130278
0.8571 High Similarity NPC68828
0.8571 High Similarity NPC7260
0.8571 High Similarity NPC46441
0.8571 High Similarity NPC120968
0.8571 High Similarity NPC126369
0.8571 High Similarity NPC193750
0.8571 High Similarity NPC227467
0.8571 High Similarity NPC198818
0.8571 High Similarity NPC273621
0.8571 High Similarity NPC474728
0.8571 High Similarity NPC111110
0.8571 High Similarity NPC120840
0.8571 High Similarity NPC61952
0.8571 High Similarity NPC210037
0.8571 High Similarity NPC18872
0.8571 High Similarity NPC290614
0.8571 High Similarity NPC291028
0.8571 High Similarity NPC470589
0.8554 High Similarity NPC473242
0.8554 High Similarity NPC40552
0.8554 High Similarity NPC181225
0.8554 High Similarity NPC290690
0.8554 High Similarity NPC470629
0.8554 High Similarity NPC17733
0.8554 High Similarity NPC246708
0.8554 High Similarity NPC474512
0.8553 High Similarity NPC476795
0.8537 High Similarity NPC73038
0.8537 High Similarity NPC72638
0.8533 High Similarity NPC330659
0.8533 High Similarity NPC244708
0.8533 High Similarity NPC161187
0.8519 High Similarity NPC248758
0.85 High Similarity NPC320514
0.85 High Similarity NPC260956
0.85 High Similarity NPC133391
0.85 High Similarity NPC310989
0.8471 Intermediate Similarity NPC71074
0.8471 Intermediate Similarity NPC187722
0.8471 Intermediate Similarity NPC306541
0.8471 Intermediate Similarity NPC4036
0.8471 Intermediate Similarity NPC60755
0.8471 Intermediate Similarity NPC472149
0.8471 Intermediate Similarity NPC230064
0.8471 Intermediate Similarity NPC285184
0.8471 Intermediate Similarity NPC474525
0.8471 Intermediate Similarity NPC38754
0.8471 Intermediate Similarity NPC235884
0.8471 Intermediate Similarity NPC228784
0.8471 Intermediate Similarity NPC65120
0.8471 Intermediate Similarity NPC155120
0.8471 Intermediate Similarity NPC324341
0.8471 Intermediate Similarity NPC158030
0.8471 Intermediate Similarity NPC966
0.8471 Intermediate Similarity NPC288833
0.8471 Intermediate Similarity NPC84319
0.8471 Intermediate Similarity NPC145067
0.8471 Intermediate Similarity NPC105189
0.8471 Intermediate Similarity NPC282616
0.8471 Intermediate Similarity NPC6255
0.8471 Intermediate Similarity NPC471588
0.8471 Intermediate Similarity NPC233455
0.8471 Intermediate Similarity NPC52021
0.8471 Intermediate Similarity NPC25299
0.8471 Intermediate Similarity NPC470590
0.8471 Intermediate Similarity NPC300351
0.8471 Intermediate Similarity NPC77099
0.8462 Intermediate Similarity NPC198240
0.8462 Intermediate Similarity NPC239098
0.8462 Intermediate Similarity NPC74410
0.8452 Intermediate Similarity NPC161751
0.8452 Intermediate Similarity NPC470588
0.8452 Intermediate Similarity NPC95246
0.8452 Intermediate Similarity NPC30522
0.8452 Intermediate Similarity NPC474972
0.8452 Intermediate Similarity NPC112454
0.8442 Intermediate Similarity NPC899
0.8434 Intermediate Similarity NPC96496
0.8434 Intermediate Similarity NPC136948
0.8415 Intermediate Similarity NPC76333
0.8415 Intermediate Similarity NPC29447
0.8395 Intermediate Similarity NPC83569
0.8395 Intermediate Similarity NPC53733
0.8395 Intermediate Similarity NPC69279
0.8395 Intermediate Similarity NPC215893
0.8395 Intermediate Similarity NPC477373
0.8395 Intermediate Similarity NPC307258
0.8395 Intermediate Similarity NPC97913
0.8395 Intermediate Similarity NPC105803
0.8375 Intermediate Similarity NPC40228
0.8375 Intermediate Similarity NPC229584
0.8375 Intermediate Similarity NPC14203

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC280654 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
0.8471 Intermediate Similarity NPD7515 Phase 2
0.8452 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.8276 Intermediate Similarity NPD7748 Approved
0.8025 Intermediate Similarity NPD4695 Discontinued
0.8 Intermediate Similarity NPD7902 Approved
0.7955 Intermediate Similarity NPD6399 Phase 3
0.7907 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7889 Intermediate Similarity NPD7614 Phase 1
0.7857 Intermediate Similarity NPD4786 Approved
0.7831 Intermediate Similarity NPD4221 Approved
0.7831 Intermediate Similarity NPD4223 Phase 3
0.7831 Intermediate Similarity NPD3667 Approved
0.7765 Intermediate Similarity NPD5329 Approved
0.7765 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7701 Intermediate Similarity NPD6672 Approved
0.7701 Intermediate Similarity NPD5737 Approved
0.7674 Intermediate Similarity NPD6409 Approved
0.7674 Intermediate Similarity NPD7334 Approved
0.7674 Intermediate Similarity NPD5330 Approved
0.7674 Intermediate Similarity NPD7146 Approved
0.7674 Intermediate Similarity NPD6098 Approved
0.7674 Intermediate Similarity NPD7521 Approved
0.7674 Intermediate Similarity NPD6684 Approved
0.7667 Intermediate Similarity NPD7900 Approved
0.7667 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7647 Intermediate Similarity NPD3133 Approved
0.7647 Intermediate Similarity NPD4197 Approved
0.7647 Intermediate Similarity NPD3666 Approved
0.7647 Intermediate Similarity NPD3665 Phase 1
0.764 Intermediate Similarity NPD5281 Approved
0.764 Intermediate Similarity NPD5284 Approved
0.7614 Intermediate Similarity NPD6673 Approved
0.7614 Intermediate Similarity NPD6904 Approved
0.7614 Intermediate Similarity NPD6080 Approved
0.7609 Intermediate Similarity NPD6083 Phase 2
0.7609 Intermediate Similarity NPD6084 Phase 2
0.7586 Intermediate Similarity NPD3573 Approved
0.7561 Intermediate Similarity NPD3617 Approved
0.75 Intermediate Similarity NPD6903 Approved
0.7471 Intermediate Similarity NPD4688 Approved
0.7471 Intermediate Similarity NPD4138 Approved
0.7471 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7471 Intermediate Similarity NPD4623 Approved
0.7471 Intermediate Similarity NPD4693 Phase 3
0.7471 Intermediate Similarity NPD5205 Approved
0.7471 Intermediate Similarity NPD4690 Approved
0.7471 Intermediate Similarity NPD4519 Discontinued
0.7471 Intermediate Similarity NPD4689 Approved
0.7471 Intermediate Similarity NPD3618 Phase 1
0.7444 Intermediate Similarity NPD8034 Phase 2
0.7444 Intermediate Similarity NPD8035 Phase 2
0.7442 Intermediate Similarity NPD3668 Phase 3
0.7416 Intermediate Similarity NPD5328 Approved
0.7416 Intermediate Similarity NPD4753 Phase 2
0.7412 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7391 Intermediate Similarity NPD5695 Phase 3
0.734 Intermediate Similarity NPD5696 Approved
0.7312 Intermediate Similarity NPD7732 Phase 3
0.7303 Intermediate Similarity NPD5208 Approved
0.7273 Intermediate Similarity NPD5280 Approved
0.7273 Intermediate Similarity NPD4694 Approved
0.7273 Intermediate Similarity NPD4224 Phase 2
0.7273 Intermediate Similarity NPD5690 Phase 2
0.7262 Intermediate Similarity NPD7645 Phase 2
0.7253 Intermediate Similarity NPD6050 Approved
0.7253 Intermediate Similarity NPD6411 Approved
0.7253 Intermediate Similarity NPD6079 Approved
0.7253 Intermediate Similarity NPD5693 Phase 1
0.725 Intermediate Similarity NPD6081 Approved
0.725 Intermediate Similarity NPD4243 Approved
0.7215 Intermediate Similarity NPD4137 Phase 3
0.7204 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7158 Intermediate Similarity NPD7638 Approved
0.7143 Intermediate Similarity NPD5692 Phase 3
0.7126 Intermediate Similarity NPD4788 Approved
0.7125 Intermediate Similarity NPD4691 Approved
0.7125 Intermediate Similarity NPD4747 Approved
0.7093 Intermediate Similarity NPD4692 Approved
0.7093 Intermediate Similarity NPD4139 Approved
0.7089 Intermediate Similarity NPD3621 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD6404 Discontinued
0.7083 Intermediate Similarity NPD7639 Approved
0.7083 Intermediate Similarity NPD7640 Approved
0.7079 Intermediate Similarity NPD5279 Phase 3
0.7073 Intermediate Similarity NPD4784 Approved
0.7073 Intermediate Similarity NPD4785 Approved
0.7071 Intermediate Similarity NPD6675 Approved
0.7071 Intermediate Similarity NPD6402 Approved
0.7071 Intermediate Similarity NPD7128 Approved
0.7071 Intermediate Similarity NPD5739 Approved
0.7065 Intermediate Similarity NPD5694 Approved
0.7059 Intermediate Similarity NPD4195 Approved
0.7033 Intermediate Similarity NPD6101 Approved
0.7033 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7021 Intermediate Similarity NPD5210 Approved
0.7021 Intermediate Similarity NPD4629 Approved
0.6989 Remote Similarity NPD4202 Approved
0.6988 Remote Similarity NPD6942 Approved
0.6988 Remote Similarity NPD7339 Approved
0.6977 Remote Similarity NPD7525 Registered
0.6957 Remote Similarity NPD5207 Approved
0.6947 Remote Similarity NPD4697 Phase 3
0.6947 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6947 Remote Similarity NPD5221 Approved
0.6947 Remote Similarity NPD5222 Approved
0.6931 Remote Similarity NPD6899 Approved
0.6931 Remote Similarity NPD7320 Approved
0.6931 Remote Similarity NPD6881 Approved
0.6915 Remote Similarity NPD6001 Approved
0.6905 Remote Similarity NPD6117 Approved
0.6905 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6875 Remote Similarity NPD4755 Approved
0.6875 Remote Similarity NPD5173 Approved
0.6867 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6867 Remote Similarity NPD5733 Approved
0.6867 Remote Similarity NPD4058 Approved
0.6863 Remote Similarity NPD6373 Approved
0.6863 Remote Similarity NPD6372 Approved
0.6835 Remote Similarity NPD7331 Phase 2
0.6832 Remote Similarity NPD5701 Approved
0.6832 Remote Similarity NPD5697 Approved
0.6832 Remote Similarity NPD6412 Phase 2
0.6824 Remote Similarity NPD6116 Phase 1
0.6796 Remote Similarity NPD7102 Approved
0.6796 Remote Similarity NPD6883 Approved
0.6796 Remote Similarity NPD7290 Approved
0.6786 Remote Similarity NPD5275 Approved
0.6786 Remote Similarity NPD4190 Phase 3
0.6786 Remote Similarity NPD8039 Approved
0.6774 Remote Similarity NPD4096 Approved
0.6765 Remote Similarity NPD6011 Approved
0.6744 Remote Similarity NPD6697 Approved
0.6744 Remote Similarity NPD6118 Approved
0.6744 Remote Similarity NPD6114 Approved
0.6744 Remote Similarity NPD6115 Approved
0.6744 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6735 Remote Similarity NPD5285 Approved
0.6735 Remote Similarity NPD4700 Approved
0.6735 Remote Similarity NPD5286 Approved
0.6735 Remote Similarity NPD4696 Approved
0.6731 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6731 Remote Similarity NPD6650 Approved
0.6731 Remote Similarity NPD8130 Phase 1
0.6731 Remote Similarity NPD6617 Approved
0.6731 Remote Similarity NPD6649 Approved
0.6731 Remote Similarity NPD6869 Approved
0.6731 Remote Similarity NPD6847 Approved
0.6712 Remote Similarity NPD4266 Approved
0.6712 Remote Similarity NPD3196 Approved
0.6712 Remote Similarity NPD3194 Approved
0.6712 Remote Similarity NPD3195 Phase 2
0.6709 Remote Similarity NPD7341 Phase 2
0.6705 Remote Similarity NPD8028 Phase 2
0.67 Remote Similarity NPD6052 Approved
0.6699 Remote Similarity NPD6013 Approved
0.6699 Remote Similarity NPD6014 Approved
0.6699 Remote Similarity NPD6012 Approved
0.6667 Remote Similarity NPD5223 Approved
0.6667 Remote Similarity NPD5360 Phase 3
0.6667 Remote Similarity NPD8297 Approved
0.6667 Remote Similarity NPD6882 Approved
0.6667 Remote Similarity NPD4687 Approved
0.6667 Remote Similarity NPD6051 Approved
0.6667 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5654 Approved
0.6632 Remote Similarity NPD5779 Approved
0.6632 Remote Similarity NPD5133 Approved
0.6632 Remote Similarity NPD5778 Approved
0.6627 Remote Similarity NPD5276 Approved
0.6602 Remote Similarity NPD6686 Approved
0.66 Remote Similarity NPD5091 Approved
0.66 Remote Similarity NPD5225 Approved
0.66 Remote Similarity NPD5226 Approved
0.66 Remote Similarity NPD5211 Phase 2
0.66 Remote Similarity NPD5224 Approved
0.66 Remote Similarity NPD4633 Approved
0.6575 Remote Similarity NPD3172 Approved
0.6574 Remote Similarity NPD7115 Discovery
0.6559 Remote Similarity NPD4518 Approved
0.6538 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6535 Remote Similarity NPD4754 Approved
0.6535 Remote Similarity NPD5174 Approved
0.6535 Remote Similarity NPD5175 Approved
0.6531 Remote Similarity NPD5959 Approved
0.6517 Remote Similarity NPD857 Phase 3
0.6506 Remote Similarity NPD4244 Approved
0.6506 Remote Similarity NPD4789 Approved
0.6506 Remote Similarity NPD4245 Approved
0.6505 Remote Similarity NPD6614 Approved
0.6481 Remote Similarity NPD6868 Approved
0.6471 Remote Similarity NPD6924 Approved
0.6471 Remote Similarity NPD5141 Approved
0.6471 Remote Similarity NPD6926 Approved
0.6449 Remote Similarity NPD4632 Approved
0.6436 Remote Similarity NPD7632 Discontinued
0.6429 Remote Similarity NPD5777 Approved
0.6429 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6429 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6413 Remote Similarity NPD1694 Approved
0.6408 Remote Similarity NPD4767 Approved

Structure

External Identifiers

PubChem CID   10719253
ChEMBL   CHEMBL485790
ZINC  

Physicochemical Properties

Molecular Weight:  472.36
ALogP:  2.4788
MLogP:  4.32
XLogP:  9.988
# Rotatable Bonds:  14
Polar Surface Area:  74.6
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  4
# Heavy Atoms:  34

Download Data

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