Natural Product: NPC1882

Natural Product ID:  NPC1882
Common Name:   Guidongnin B
IUPAC Name:  
Synonyms:  
Molecular Formula:   C20H26O5
Standard InCHIKey:  KVVWTQICVCAEKK-VWGMWKOWSA-N
Standard InCHI:  InChI=1S/C20H26O5/c1-11-12-4-5-13-19(10-25-17(23)20(13,8-12)15(11)21)7-3-6-18(2)9-24-16(22)14(18)19/h11-14H,3-10H2,1-2H3/t11-,12-,13+,14-,18+,19-,20+/m1/s1
Canonical SMILES:  C[C@@H]1[C@@H]2CC[C@@H]3[C@](C1=O)(C2)C(=O)OC[C@@]13CCC[C@@]2([C@H]1C(=O)OC2)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
NPO28626.2 Isodon rubescens var. lushiensis Varieties Lamiaceae Eukaryota PMID[14575445]
NPO28626.2 Isodon rubescens var. lushiensis Varieties Lamiaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT111 Cell Line K562 Homo sapiens IC50 > 50 ug/ml 14575445

  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 NPC1882 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
0.9241 High Similarity NPC51135
0.9241 High Similarity NPC101138
0.9241 High Similarity NPC25802
0.9241 High Similarity NPC82492
0.8916 High Similarity NPC200580
0.8315 Intermediate Similarity NPC193785
0.8312 Intermediate Similarity NPC248567
0.8293 Intermediate Similarity NPC13494
0.8182 Intermediate Similarity NPC197701
0.8125 Intermediate Similarity NPC477918
0.8125 Intermediate Similarity NPC169389
0.809 Intermediate Similarity NPC41649
0.8077 Intermediate Similarity NPC474755
0.8049 Intermediate Similarity NPC125366
0.8 Intermediate Similarity NPC471046
0.7901 Intermediate Similarity NPC471151
0.7882 Intermediate Similarity NPC471044
0.7882 Intermediate Similarity NPC473336
0.7875 Intermediate Similarity NPC477934
0.7857 Intermediate Similarity NPC24556
0.7849 Intermediate Similarity NPC267921
0.7831 Intermediate Similarity NPC134227
0.7791 Intermediate Similarity NPC473350
0.7778 Intermediate Similarity NPC477933
0.7778 Intermediate Similarity NPC476189
0.7778 Intermediate Similarity NPC477932
0.775 Intermediate Similarity NPC55508
0.7738 Intermediate Similarity NPC472229
0.7738 Intermediate Similarity NPC472230
0.7727 Intermediate Similarity NPC56413
0.7722 Intermediate Similarity NPC470243
0.7722 Intermediate Similarity NPC469940
0.7711 Intermediate Similarity NPC474754
0.7708 Intermediate Similarity NPC88469
0.7703 Intermediate Similarity NPC306750
0.7692 Intermediate Similarity NPC295788
0.7674 Intermediate Similarity NPC65133
0.7654 Intermediate Similarity NPC132064
0.7654 Intermediate Similarity NPC472311
0.764 Intermediate Similarity NPC67653
0.764 Intermediate Similarity NPC471459
0.764 Intermediate Similarity NPC61688
0.7625 Intermediate Similarity NPC109510
0.7619 Intermediate Similarity NPC170038
0.7609 Intermediate Similarity NPC287354
0.7609 Intermediate Similarity NPC62407
0.7582 Intermediate Similarity NPC472237
0.7582 Intermediate Similarity NPC472238
0.7582 Intermediate Similarity NPC161035
0.7582 Intermediate Similarity NPC228700
0.7558 Intermediate Similarity NPC472847
0.7558 Intermediate Similarity NPC217559
0.7558 Intermediate Similarity NPC292458
0.7558 Intermediate Similarity NPC268578
0.7558 Intermediate Similarity NPC15821
0.7553 Intermediate Similarity NPC26270
0.7531 Intermediate Similarity NPC477867
0.7531 Intermediate Similarity NPC477930
0.7529 Intermediate Similarity NPC58631
0.7528 Intermediate Similarity NPC90676
0.7527 Intermediate Similarity NPC116683
0.75 Intermediate Similarity NPC477441
0.75 Intermediate Similarity NPC470424
0.75 Intermediate Similarity NPC206878
0.75 Intermediate Similarity NPC92139
0.75 Intermediate Similarity NPC118987
0.7471 Intermediate Similarity NPC181871
0.7471 Intermediate Similarity NPC477434
0.7471 Intermediate Similarity NPC319909
0.7471 Intermediate Similarity NPC9060
0.747 Intermediate Similarity NPC143250
0.7449 Intermediate Similarity NPC103172
0.7449 Intermediate Similarity NPC164600
0.7447 Intermediate Similarity NPC96839
0.7442 Intermediate Similarity NPC102156
0.7442 Intermediate Similarity NPC477935
0.7442 Intermediate Similarity NPC148740
0.7442 Intermediate Similarity NPC477936
0.7442 Intermediate Similarity NPC61107
0.7442 Intermediate Similarity NPC289486
0.7442 Intermediate Similarity NPC242771
0.7442 Intermediate Similarity NPC164289
0.7442 Intermediate Similarity NPC311642
0.7442 Intermediate Similarity NPC100366
0.7439 Intermediate Similarity NPC179858
0.7416 Intermediate Similarity NPC239938
0.7412 Intermediate Similarity NPC472853
0.7407 Intermediate Similarity NPC475230
0.7396 Intermediate Similarity NPC39683
0.7396 Intermediate Similarity NPC148279
0.7396 Intermediate Similarity NPC178853
0.7391 Intermediate Similarity NPC474379
0.7386 Intermediate Similarity NPC477205
0.7386 Intermediate Similarity NPC470223
0.7386 Intermediate Similarity NPC474572
0.7381 Intermediate Similarity NPC185465
0.7375 Intermediate Similarity NPC477929
0.7374 Intermediate Similarity NPC88833
0.7374 Intermediate Similarity NPC96333
0.7363 Intermediate Similarity NPC77756
0.7347 Intermediate Similarity NPC244247
0.7347 Intermediate Similarity NPC101842
0.7333 Intermediate Similarity NPC477614
0.7333 Intermediate Similarity NPC226491
0.7333 Intermediate Similarity NPC221993
0.7333 Intermediate Similarity NPC471221
0.732 Intermediate Similarity NPC471254
0.732 Intermediate Similarity NPC470172
0.7312 Intermediate Similarity NPC224410
0.7312 Intermediate Similarity NPC477495
0.7312 Intermediate Similarity NPC100257
0.7312 Intermediate Similarity NPC470423
0.7308 Intermediate Similarity NPC268736
0.7308 Intermediate Similarity NPC84562
0.7308 Intermediate Similarity NPC477931
0.7303 Intermediate Similarity NPC120395
0.7294 Intermediate Similarity NPC201276
0.7294 Intermediate Similarity NPC472310
0.7294 Intermediate Similarity NPC477287
0.7294 Intermediate Similarity NPC31302
0.7294 Intermediate Similarity NPC245029
0.7294 Intermediate Similarity NPC80891
0.7294 Intermediate Similarity NPC320144
0.7284 Intermediate Similarity NPC472309
0.7284 Intermediate Similarity NPC473267
0.7284 Intermediate Similarity NPC478227
0.7283 Intermediate Similarity NPC52756
0.7283 Intermediate Similarity NPC470230
0.7283 Intermediate Similarity NPC216137
0.7273 Intermediate Similarity NPC473299
0.7273 Intermediate Similarity NPC237938
0.7273 Intermediate Similarity NPC219535
0.7263 Intermediate Similarity NPC253586
0.7263 Intermediate Similarity NPC469810
0.7262 Intermediate Similarity NPC474404
0.7262 Intermediate Similarity NPC207010
0.7262 Intermediate Similarity NPC317913
0.7253 Intermediate Similarity NPC477440
0.7253 Intermediate Similarity NPC472234
0.7253 Intermediate Similarity NPC477443
0.7253 Intermediate Similarity NPC472233
0.7253 Intermediate Similarity NPC471043
0.725 Intermediate Similarity NPC319671
0.725 Intermediate Similarity NPC476734
0.725 Intermediate Similarity NPC252032
0.725 Intermediate Similarity NPC469941
0.725 Intermediate Similarity NPC64466
0.7245 Intermediate Similarity NPC471253
0.7245 Intermediate Similarity NPC473406
0.7245 Intermediate Similarity NPC96217
0.7234 Intermediate Similarity NPC305808
0.7229 Intermediate Similarity NPC179922
0.7216 Intermediate Similarity NPC236585
0.7209 Intermediate Similarity NPC60568
0.7209 Intermediate Similarity NPC261616
0.72 Intermediate Similarity NPC61071
0.7195 Intermediate Similarity NPC474123
0.7188 Intermediate Similarity NPC253995
0.7188 Intermediate Similarity NPC471038
0.7188 Intermediate Similarity NPC474793
0.7188 Intermediate Similarity NPC271387
0.7188 Intermediate Similarity NPC153792
0.7179 Intermediate Similarity NPC157518
0.7176 Intermediate Similarity NPC171426
0.7176 Intermediate Similarity NPC199965
0.7176 Intermediate Similarity NPC34046
0.7176 Intermediate Similarity NPC476732
0.7176 Intermediate Similarity NPC324700
0.7176 Intermediate Similarity NPC224802
0.7176 Intermediate Similarity NPC80089
0.7174 Intermediate Similarity NPC477444
0.7174 Intermediate Similarity NPC477433
0.7174 Intermediate Similarity NPC477442
0.716 Intermediate Similarity NPC477850
0.716 Intermediate Similarity NPC476731
0.716 Intermediate Similarity NPC108131
0.7159 Intermediate Similarity NPC15091
0.7157 Intermediate Similarity NPC49730
0.7157 Intermediate Similarity NPC98069
0.7143 Intermediate Similarity NPC33398
0.7143 Intermediate Similarity NPC201607
0.7143 Intermediate Similarity NPC236459
0.7143 Intermediate Similarity NPC28227
0.7143 Intermediate Similarity NPC473319
0.7143 Intermediate Similarity NPC4209
0.7143 Intermediate Similarity NPC131104
0.7143 Intermediate Similarity NPC56777
0.7143 Intermediate Similarity NPC3032
0.7128 Intermediate Similarity NPC475118
0.7128 Intermediate Similarity NPC247877
0.7128 Intermediate Similarity NPC309127
0.7126 Intermediate Similarity NPC329490
0.7126 Intermediate Similarity NPC475951
0.7126 Intermediate Similarity NPC232625
0.7126 Intermediate Similarity NPC475743
0.7126 Intermediate Similarity NPC328639
0.7113 Intermediate Similarity NPC108371
0.7111 Intermediate Similarity NPC302111
0.7111 Intermediate Similarity NPC114378
0.7111 Intermediate Similarity NPC103782

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC1882 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
0.7875 Intermediate Similarity NPD3702 Approved
0.7722 Intermediate Similarity NPD5777 Approved
0.7308 Intermediate Similarity NPD4224 Phase 2
0.7284 Intermediate Similarity NPD6081 Approved
0.7262 Intermediate Similarity NPD6116 Phase 1
0.7179 Intermediate Similarity NPD3171 Clinical (unspecified phase)
0.7176 Intermediate Similarity NPD6118 Approved
0.7176 Intermediate Similarity NPD6115 Approved
0.7176 Intermediate Similarity NPD6114 Approved
0.7176 Intermediate Similarity NPD6697 Approved
0.7143 Intermediate Similarity NPD6117 Approved
0.7108 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.6951 Remote Similarity NPD4789 Approved
0.6931 Remote Similarity NPD6008 Approved
0.6867 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6867 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6842 Remote Similarity NPD6399 Phase 3
0.6829 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6829 Remote Similarity NPD3698 Phase 2
0.6829 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6824 Remote Similarity NPD3703 Phase 2
0.6774 Remote Similarity NPD6672 Approved
0.6774 Remote Similarity NPD5737 Approved
0.6747 Remote Similarity NPD4244 Approved
0.6747 Remote Similarity NPD4245 Approved
0.6742 Remote Similarity NPD1780 Approved
0.6742 Remote Similarity NPD1779 Approved
0.6737 Remote Similarity NPD8035 Phase 2
0.6737 Remote Similarity NPD8034 Phase 2
0.6707 Remote Similarity NPD5360 Phase 3
0.6707 Remote Similarity NPD229 Approved
0.6707 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6701 Remote Similarity NPD6356 Clinical (unspecified phase)
0.67 Remote Similarity NPD1700 Approved
0.6667 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6596 Remote Similarity NPD6903 Approved
0.6591 Remote Similarity NPD4802 Phase 2
0.6591 Remote Similarity NPD4238 Approved
0.6559 Remote Similarity NPD7521 Approved
0.6559 Remote Similarity NPD7334 Approved
0.6559 Remote Similarity NPD5330 Approved
0.6559 Remote Similarity NPD6409 Approved
0.6559 Remote Similarity NPD6684 Approved
0.6559 Remote Similarity NPD7146 Approved
0.6471 Remote Similarity NPD4758 Discontinued
0.6458 Remote Similarity NPD5207 Approved
0.6444 Remote Similarity NPD6928 Phase 2
0.6429 Remote Similarity NPD6001 Approved
0.6421 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6383 Remote Similarity NPD6098 Approved
0.6354 Remote Similarity NPD6673 Approved
0.6354 Remote Similarity NPD6080 Approved
0.6354 Remote Similarity NPD6904 Approved
0.6341 Remote Similarity NPD9496 Clinical (unspecified phase)
0.6337 Remote Similarity NPD5696 Approved
0.6321 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6277 Remote Similarity NPD7520 Clinical (unspecified phase)
0.625 Remote Similarity NPD5208 Approved
0.6238 Remote Similarity NPD6084 Phase 2
0.6238 Remote Similarity NPD6083 Phase 2
0.6224 Remote Similarity NPD5693 Phase 1
0.6222 Remote Similarity NPD5364 Discontinued
0.6222 Remote Similarity NPD3671 Phase 1
0.62 Remote Similarity NPD5695 Phase 3
0.6168 Remote Similarity NPD7320 Approved
0.6132 Remote Similarity NPD6675 Approved
0.6132 Remote Similarity NPD6402 Approved
0.6132 Remote Similarity NPD7128 Approved
0.6132 Remote Similarity NPD5739 Approved
0.6122 Remote Similarity NPD5692 Phase 3
0.6111 Remote Similarity NPD6372 Approved
0.6111 Remote Similarity NPD6373 Approved
0.61 Remote Similarity NPD7901 Clinical (unspecified phase)
0.61 Remote Similarity NPD7900 Approved
0.6095 Remote Similarity NPD6052 Approved
0.6075 Remote Similarity NPD5697 Approved
0.6075 Remote Similarity NPD5701 Approved
0.6068 Remote Similarity NPD7492 Approved
0.6064 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6064 Remote Similarity NPD3669 Approved
0.6064 Remote Similarity NPD4788 Approved
0.6061 Remote Similarity NPD5694 Approved
0.6061 Remote Similarity NPD5281 Approved
0.6061 Remote Similarity NPD6050 Approved
0.6061 Remote Similarity NPD5284 Approved
0.6042 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6019 Remote Similarity NPD6011 Approved
0.6019 Remote Similarity NPD6881 Approved
0.6019 Remote Similarity NPD6899 Approved
0.6017 Remote Similarity NPD6616 Approved
0.6 Remote Similarity NPD3668 Phase 3
0.6 Remote Similarity NPD6059 Approved
0.6 Remote Similarity NPD6650 Approved
0.6 Remote Similarity NPD6319 Approved
0.6 Remote Similarity NPD6649 Approved
0.6 Remote Similarity NPD6054 Approved
0.6 Remote Similarity NPD4786 Approved
0.5979 Remote Similarity NPD3573 Approved
0.5966 Remote Similarity NPD8293 Discontinued
0.5966 Remote Similarity NPD7078 Approved
0.5963 Remote Similarity NPD6013 Approved
0.5963 Remote Similarity NPD6014 Approved
0.5963 Remote Similarity NPD6012 Approved
0.5957 Remote Similarity NPD4752 Clinical (unspecified phase)
0.5957 Remote Similarity NPD3667 Approved
0.5948 Remote Similarity NPD6016 Approved
0.5948 Remote Similarity NPD6015 Approved
0.5926 Remote Similarity NPD6412 Phase 2
0.5922 Remote Similarity NPD7902 Approved
0.5917 Remote Similarity NPD7736 Approved
0.5909 Remote Similarity NPD6883 Approved
0.5909 Remote Similarity NPD7102 Approved
0.5909 Remote Similarity NPD7290 Approved
0.5897 Remote Similarity NPD6370 Approved
0.5897 Remote Similarity NPD5988 Approved
0.5897 Remote Similarity NPD615 Clinical (unspecified phase)
0.5893 Remote Similarity NPD4632 Approved
0.5888 Remote Similarity NPD4057 Clinical (unspecified phase)
0.5888 Remote Similarity NPD4056 Clinical (unspecified phase)
0.5882 Remote Similarity NPD5654 Approved
0.5876 Remote Similarity NPD3618 Phase 1
0.587 Remote Similarity NPD3617 Approved
0.5865 Remote Similarity NPD7638 Approved
0.5862 Remote Similarity NPD3726 Approved
0.5862 Remote Similarity NPD3725 Approved
0.5859 Remote Similarity NPD4753 Phase 2
0.5859 Remote Similarity NPD5328 Approved
0.5856 Remote Similarity NPD8130 Phase 1
0.5856 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5856 Remote Similarity NPD6617 Approved
0.5856 Remote Similarity NPD6869 Approved
0.5856 Remote Similarity NPD6847 Approved
0.5842 Remote Similarity NPD8171 Discontinued
0.5833 Remote Similarity NPD3666 Approved
0.5833 Remote Similarity NPD3665 Phase 1
0.5833 Remote Similarity NPD3133 Approved
0.5825 Remote Similarity NPD4697 Phase 3
0.5818 Remote Similarity NPD8132 Clinical (unspecified phase)
0.5812 Remote Similarity NPD6291 Clinical (unspecified phase)
0.581 Remote Similarity NPD7640 Approved
0.581 Remote Similarity NPD7639 Approved
0.581 Remote Similarity NPD8418 Phase 2
0.5804 Remote Similarity NPD6882 Approved
0.5804 Remote Similarity NPD8297 Approved
0.5789 Remote Similarity NPD4221 Approved
0.5789 Remote Similarity NPD4223 Phase 3
0.5789 Remote Similarity NPD6940 Discontinued
0.5784 Remote Similarity NPD5282 Discontinued
0.5784 Remote Similarity NPD7748 Approved
0.578 Remote Similarity NPD5954 Clinical (unspecified phase)
0.5773 Remote Similarity NPD1694 Approved
0.5769 Remote Similarity NPD5959 Approved
0.5769 Remote Similarity NPD4755 Approved
0.5752 Remote Similarity NPD8133 Approved
0.5743 Remote Similarity NPD6411 Approved
0.5743 Remote Similarity NPD6079 Approved
0.5739 Remote Similarity NPD8295 Clinical (unspecified phase)
0.5739 Remote Similarity NPD7115 Discovery
0.5739 Remote Similarity NPD6009 Approved
0.5738 Remote Similarity NPD7319 Approved
0.5732 Remote Similarity NPD3198 Approved
0.5728 Remote Similarity NPD5210 Approved
0.5728 Remote Similarity NPD7991 Discontinued
0.5728 Remote Similarity NPD4629 Approved
0.5701 Remote Similarity NPD7632 Discontinued
0.57 Remote Similarity NPD6051 Approved
0.5686 Remote Similarity NPD4202 Approved
0.5684 Remote Similarity NPD4139 Approved
0.5684 Remote Similarity NPD4692 Approved
0.5682 Remote Similarity NPD4267 Clinical (unspecified phase)
0.5678 Remote Similarity NPD6921 Approved
0.5678 Remote Similarity NPD5983 Phase 2
0.5673 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5673 Remote Similarity NPD5221 Approved
0.5673 Remote Similarity NPD5349 Clinical (unspecified phase)
0.5673 Remote Similarity NPD5222 Approved
0.567 Remote Similarity NPD4197 Approved
0.566 Remote Similarity NPD5285 Approved
0.566 Remote Similarity NPD4696 Approved
0.566 Remote Similarity NPD4700 Approved
0.566 Remote Similarity NPD5286 Approved
0.5656 Remote Similarity NPD6033 Approved
0.5652 Remote Similarity NPD6274 Approved
0.5641 Remote Similarity NPD7518 Approved
0.5641 Remote Similarity NPD7519 Approved
0.5641 Remote Similarity NPD7517 Approved
0.5636 Remote Similarity NPD6614 Approved
0.5625 Remote Similarity NPD4634 Approved
0.5625 Remote Similarity NPD5955 Clinical (unspecified phase)
0.562 Remote Similarity NPD7507 Approved
0.5619 Remote Similarity NPD5173 Approved
0.5618 Remote Similarity NPD2687 Approved
0.5618 Remote Similarity NPD2254 Approved
0.5618 Remote Similarity NPD2686 Approved
0.5618 Remote Similarity NPD4747 Approved
0.5612 Remote Similarity NPD5329 Approved
0.5607 Remote Similarity NPD5223 Approved
0.5603 Remote Similarity NPD6317 Approved
0.56 Remote Similarity NPD4264 Clinical (unspecified phase)
0.56 Remote Similarity NPD344 Approved

Structure

External Identifiers

PubChem CID   12067305
ChEMBL   CHEMBL455057
ZINC  

Physicochemical Properties

Molecular Weight:  346.18
ALogP:  -0.5079
MLogP:  3.11
XLogP:  2.665
# Rotatable Bonds:  2
Polar Surface Area:  69.67
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  5
# Heavy Atoms:  25

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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