Natural Product: NPC25802

Natural Product ID:  NPC25802
Common Name:   Ludongnin I
IUPAC Name:  
Synonyms:   Ludongnin I
Molecular Formula:   C21H30O5
Standard InCHIKey:  YPVJSAYFTDREBJ-CQVBDWECSA-N
Standard InCHI:  InChI=1S/C21H30O5/c1-12-13-5-6-14-20(11-26-18(23)21(14,9-13)16(12)22)8-4-7-19(2)10-25-17(24-3)15(19)20/h12-15,17H,4-11H2,1-3H3/t12-,13-,14+,15-,17+,19+,20-,21+/m1/s1
Canonical SMILES:  CO[C@H]1OC[C@]2([C@@H]1[C@]1(CCC2)COC(=O)[C@]23[C@H]1CC[C@H](C2)[C@H](C3=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
NPO28626.2 Isodon rubescens var. lushiensis Varieties Lamiaceae Eukaryota PMID[14575445]
NPO1927 Isodon eriocalyx Species Lamiaceae Eukaryota Aerial parts PMID[20949916]
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 NPC25802 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 NPC51135
1.0 High Similarity NPC101138
1.0 High Similarity NPC82492
0.9241 High Similarity NPC1882
0.875 High Similarity NPC41649
0.8556 High Similarity NPC193785
0.8295 Intermediate Similarity NPC200580
0.8118 Intermediate Similarity NPC24556
0.7938 Intermediate Similarity NPC88469
0.7938 Intermediate Similarity NPC244247
0.7901 Intermediate Similarity NPC248567
0.7857 Intermediate Similarity NPC164600
0.7857 Intermediate Similarity NPC103172
0.7791 Intermediate Similarity NPC472230
0.7791 Intermediate Similarity NPC472229
0.7778 Intermediate Similarity NPC221993
0.7765 Intermediate Similarity NPC474754
0.7755 Intermediate Similarity NPC101842
0.7738 Intermediate Similarity NPC477918
0.7738 Intermediate Similarity NPC169389
0.7701 Intermediate Similarity NPC13494
0.7674 Intermediate Similarity NPC60568
0.7634 Intermediate Similarity NPC161035
0.7634 Intermediate Similarity NPC472238
0.7634 Intermediate Similarity NPC472237
0.76 Intermediate Similarity NPC96333
0.76 Intermediate Similarity NPC61071
0.76 Intermediate Similarity NPC88833
0.7582 Intermediate Similarity NPC33398
0.7561 Intermediate Similarity NPC197701
0.7556 Intermediate Similarity NPC244174
0.7549 Intermediate Similarity NPC98069
0.7549 Intermediate Similarity NPC49730
0.7529 Intermediate Similarity NPC471151
0.7528 Intermediate Similarity NPC473336
0.7528 Intermediate Similarity NPC471044
0.7527 Intermediate Similarity NPC475878
0.75 Intermediate Similarity NPC472273
0.75 Intermediate Similarity NPC477934
0.7474 Intermediate Similarity NPC305808
0.7474 Intermediate Similarity NPC215570
0.7473 Intermediate Similarity NPC265580
0.7471 Intermediate Similarity NPC125366
0.747 Intermediate Similarity NPC474755
0.7449 Intermediate Similarity NPC178853
0.7412 Intermediate Similarity NPC477933
0.7412 Intermediate Similarity NPC477932
0.7412 Intermediate Similarity NPC471046
0.7391 Intermediate Similarity NPC56413
0.7353 Intermediate Similarity NPC224414
0.7349 Intermediate Similarity NPC469940
0.7347 Intermediate Similarity NPC267921
0.734 Intermediate Similarity NPC474631
0.7327 Intermediate Similarity NPC285927
0.732 Intermediate Similarity NPC266417
0.7312 Intermediate Similarity NPC472233
0.7312 Intermediate Similarity NPC472234
0.73 Intermediate Similarity NPC107385
0.7294 Intermediate Similarity NPC472311
0.7294 Intermediate Similarity NPC132064
0.7283 Intermediate Similarity NPC252714
0.7282 Intermediate Similarity NPC471250
0.7282 Intermediate Similarity NPC469825
0.7273 Intermediate Similarity NPC478181
0.7273 Intermediate Similarity NPC134227
0.7263 Intermediate Similarity NPC476189
0.7253 Intermediate Similarity NPC473350
0.7228 Intermediate Similarity NPC470167
0.7228 Intermediate Similarity NPC469827
0.7222 Intermediate Similarity NPC217559
0.7222 Intermediate Similarity NPC292458
0.7222 Intermediate Similarity NPC15821
0.7222 Intermediate Similarity NPC268578
0.7216 Intermediate Similarity NPC475785
0.7216 Intermediate Similarity NPC476728
0.7216 Intermediate Similarity NPC475765
0.7212 Intermediate Similarity NPC98633
0.7212 Intermediate Similarity NPC106760
0.72 Intermediate Similarity NPC471254
0.72 Intermediate Similarity NPC470172
0.7191 Intermediate Similarity NPC45256
0.7191 Intermediate Similarity NPC260977
0.7191 Intermediate Similarity NPC285480
0.7191 Intermediate Similarity NPC30443
0.7184 Intermediate Similarity NPC469826
0.7184 Intermediate Similarity NPC469845
0.7184 Intermediate Similarity NPC232133
0.7176 Intermediate Similarity NPC477867
0.7176 Intermediate Similarity NPC55508
0.7176 Intermediate Similarity NPC477930
0.7174 Intermediate Similarity NPC477441
0.7157 Intermediate Similarity NPC215408
0.7143 Intermediate Similarity NPC65133
0.7143 Intermediate Similarity NPC470243
0.7143 Intermediate Similarity NPC473062
0.7143 Intermediate Similarity NPC477434
0.7143 Intermediate Similarity NPC272242
0.7143 Intermediate Similarity NPC471251
0.7143 Intermediate Similarity NPC319909
0.7129 Intermediate Similarity NPC473406
0.7129 Intermediate Similarity NPC471253
0.7128 Intermediate Similarity NPC67653
0.7128 Intermediate Similarity NPC61688
0.7128 Intermediate Similarity NPC471459
0.7126 Intermediate Similarity NPC70996
0.7115 Intermediate Similarity NPC469983
0.7113 Intermediate Similarity NPC62407
0.7113 Intermediate Similarity NPC287354
0.7111 Intermediate Similarity NPC102156
0.7111 Intermediate Similarity NPC148740
0.7111 Intermediate Similarity NPC242771
0.7111 Intermediate Similarity NPC477935
0.7111 Intermediate Similarity NPC164289
0.7111 Intermediate Similarity NPC311642
0.7111 Intermediate Similarity NPC477936
0.7111 Intermediate Similarity NPC61107
0.7111 Intermediate Similarity NPC100366
0.7111 Intermediate Similarity NPC289486
0.7108 Intermediate Similarity NPC295788
0.7103 Intermediate Similarity NPC79193
0.7089 Intermediate Similarity NPC306750
0.7083 Intermediate Similarity NPC228700
0.7083 Intermediate Similarity NPC472231
0.7083 Intermediate Similarity NPC472232
0.7083 Intermediate Similarity NPC474379
0.7079 Intermediate Similarity NPC170038
0.7079 Intermediate Similarity NPC472853
0.7079 Intermediate Similarity NPC471216
0.7079 Intermediate Similarity NPC475456
0.7079 Intermediate Similarity NPC471217
0.7071 Intermediate Similarity NPC26270
0.7065 Intermediate Similarity NPC477205
0.7059 Intermediate Similarity NPC109510
0.7053 Intermediate Similarity NPC77756
0.7048 Intermediate Similarity NPC124053
0.7048 Intermediate Similarity NPC130302
0.7048 Intermediate Similarity NPC255655
0.7045 Intermediate Similarity NPC185465
0.7041 Intermediate Similarity NPC116683
0.7033 Intermediate Similarity NPC472847
0.703 Intermediate Similarity NPC213528
0.703 Intermediate Similarity NPC94919
0.703 Intermediate Similarity NPC244969
0.7024 Intermediate Similarity NPC477929
0.7021 Intermediate Similarity NPC90676
0.7019 Intermediate Similarity NPC92890
0.7019 Intermediate Similarity NPC202898
0.7019 Intermediate Similarity NPC475319
0.701 Intermediate Similarity NPC206878
0.701 Intermediate Similarity NPC470424
0.7009 Intermediate Similarity NPC285086
0.7009 Intermediate Similarity NPC102619
0.7 Intermediate Similarity NPC58631
0.7 Intermediate Similarity NPC271572
0.7 Intermediate Similarity NPC71541
0.7 Intermediate Similarity NPC20028
0.7 Intermediate Similarity NPC474870
0.7 Intermediate Similarity NPC41843
0.7 Intermediate Similarity NPC80417
0.6989 Remote Similarity NPC92139
0.6989 Remote Similarity NPC474008
0.6981 Remote Similarity NPC329953
0.6981 Remote Similarity NPC469824
0.6979 Remote Similarity NPC52756
0.6979 Remote Similarity NPC470230
0.6972 Remote Similarity NPC179429
0.697 Remote Similarity NPC74466
0.697 Remote Similarity NPC253586
0.697 Remote Similarity NPC187159
0.697 Remote Similarity NPC469810
0.697 Remote Similarity NPC471241
0.697 Remote Similarity NPC96839
0.6966 Remote Similarity NPC31302
0.6966 Remote Similarity NPC80891
0.6966 Remote Similarity NPC320144
0.6966 Remote Similarity NPC245029
0.6966 Remote Similarity NPC477287
0.6966 Remote Similarity NPC118987
0.6966 Remote Similarity NPC201276
0.6961 Remote Similarity NPC139347
0.6961 Remote Similarity NPC34562
0.6957 Remote Similarity NPC237938
0.6957 Remote Similarity NPC9060
0.6957 Remote Similarity NPC219535
0.6957 Remote Similarity NPC181871
0.6952 Remote Similarity NPC273002
0.6952 Remote Similarity NPC92297
0.6952 Remote Similarity NPC233433
0.6952 Remote Similarity NPC227879
0.6952 Remote Similarity NPC208333
0.6952 Remote Similarity NPC473817
0.6952 Remote Similarity NPC220836
0.6952 Remote Similarity NPC94086
0.6951 Remote Similarity NPC477931
0.6951 Remote Similarity NPC268736
0.6947 Remote Similarity NPC477443
0.6947 Remote Similarity NPC471043
0.6947 Remote Similarity NPC477440
0.6941 Remote Similarity NPC473267
0.6941 Remote Similarity NPC478227

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC25802 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
0.75 Intermediate Similarity NPD3702 Approved
0.7349 Intermediate Similarity NPD5777 Approved
0.7228 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7191 Intermediate Similarity NPD1779 Approved
0.7191 Intermediate Similarity NPD1780 Approved
0.6951 Remote Similarity NPD4224 Phase 2
0.6941 Remote Similarity NPD6081 Approved
0.6932 Remote Similarity NPD6116 Phase 1
0.6854 Remote Similarity NPD6115 Approved
0.6854 Remote Similarity NPD6697 Approved
0.6854 Remote Similarity NPD6118 Approved
0.6854 Remote Similarity NPD6114 Approved
0.6829 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6818 Remote Similarity NPD6117 Approved
0.6782 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6703 Remote Similarity NPD6928 Phase 2
0.6628 Remote Similarity NPD4789 Approved
0.6552 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6552 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6517 Remote Similarity NPD3703 Phase 2
0.6512 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6512 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6512 Remote Similarity NPD3698 Phase 2
0.6509 Remote Similarity NPD6008 Approved
0.6495 Remote Similarity NPD5737 Approved
0.6495 Remote Similarity NPD6672 Approved
0.6489 Remote Similarity NPD3669 Approved
0.6489 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6484 Remote Similarity NPD4802 Phase 2
0.6484 Remote Similarity NPD4238 Approved
0.6449 Remote Similarity NPD6412 Phase 2
0.6441 Remote Similarity NPD8293 Discontinued
0.6437 Remote Similarity NPD4245 Approved
0.6437 Remote Similarity NPD4244 Approved
0.64 Remote Similarity NPD6399 Phase 3
0.64 Remote Similarity NPD8171 Discontinued
0.6395 Remote Similarity NPD5360 Phase 3
0.6395 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6387 Remote Similarity NPD7736 Approved
0.6379 Remote Similarity NPD6370 Approved
0.6327 Remote Similarity NPD6903 Approved
0.63 Remote Similarity NPD8034 Phase 2
0.63 Remote Similarity NPD8035 Phase 2
0.6289 Remote Similarity NPD6409 Approved
0.6289 Remote Similarity NPD7334 Approved
0.6289 Remote Similarity NPD5330 Approved
0.6289 Remote Similarity NPD7146 Approved
0.6289 Remote Similarity NPD6684 Approved
0.6289 Remote Similarity NPD7521 Approved
0.6286 Remote Similarity NPD1700 Approved
0.6283 Remote Similarity NPD6940 Discontinued
0.6275 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6271 Remote Similarity NPD7492 Approved
0.6262 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6262 Remote Similarity NPD4056 Clinical (unspecified phase)
0.625 Remote Similarity NPD2687 Approved
0.625 Remote Similarity NPD8133 Approved
0.625 Remote Similarity NPD2686 Approved
0.625 Remote Similarity NPD2254 Approved
0.6218 Remote Similarity NPD6616 Approved
0.6207 Remote Similarity NPD6054 Approved
0.6207 Remote Similarity NPD6059 Approved
0.6207 Remote Similarity NPD229 Approved
0.6198 Remote Similarity NPD7319 Approved
0.6182 Remote Similarity NPD8132 Clinical (unspecified phase)
0.618 Remote Similarity NPD4758 Discontinued
0.6167 Remote Similarity NPD7078 Approved
0.6162 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6154 Remote Similarity NPD6016 Approved
0.6154 Remote Similarity NPD6015 Approved
0.6122 Remote Similarity NPD6098 Approved
0.6102 Remote Similarity NPD5988 Approved
0.61 Remote Similarity NPD6673 Approved
0.61 Remote Similarity NPD6904 Approved
0.61 Remote Similarity NPD6080 Approved
0.6091 Remote Similarity NPD6686 Approved
0.6087 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6083 Remote Similarity NPD7507 Approved
0.604 Remote Similarity NPD5207 Approved
0.602 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6019 Remote Similarity NPD6001 Approved
0.6018 Remote Similarity NPD6882 Approved
0.6 Remote Similarity NPD5208 Approved
0.6 Remote Similarity NPD6083 Phase 2
0.6 Remote Similarity NPD6084 Phase 2
0.598 Remote Similarity NPD5693 Phase 1
0.5962 Remote Similarity NPD5695 Phase 3
0.5962 Remote Similarity NPD7991 Discontinued
0.5957 Remote Similarity NPD3671 Phase 1
0.5957 Remote Similarity NPD5364 Discontinued
0.5948 Remote Similarity NPD6009 Approved
0.5946 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5946 Remote Similarity NPD7320 Approved
0.5943 Remote Similarity NPD5696 Approved
0.5917 Remote Similarity NPD8328 Phase 3
0.5909 Remote Similarity NPD5739 Approved
0.5909 Remote Similarity NPD7128 Approved
0.5909 Remote Similarity NPD6402 Approved
0.5909 Remote Similarity NPD6675 Approved
0.5882 Remote Similarity NPD5692 Phase 3
0.587 Remote Similarity NPD1811 Approved
0.587 Remote Similarity NPD1810 Approved
0.5862 Remote Similarity NPD9496 Clinical (unspecified phase)
0.5856 Remote Similarity NPD5697 Approved
0.5856 Remote Similarity NPD5701 Approved
0.5854 Remote Similarity NPD6033 Approved
0.5854 Remote Similarity NPD8336 Approved
0.5854 Remote Similarity NPD8337 Approved
0.5825 Remote Similarity NPD6050 Approved
0.5825 Remote Similarity NPD5694 Approved
0.5816 Remote Similarity NPD4788 Approved
0.5806 Remote Similarity NPD2257 Approved
0.5804 Remote Similarity NPD6011 Approved
0.5804 Remote Similarity NPD6881 Approved
0.5804 Remote Similarity NPD6899 Approved
0.5798 Remote Similarity NPD6319 Approved
0.5785 Remote Similarity NPD6067 Discontinued
0.5758 Remote Similarity NPD3668 Phase 3
0.5758 Remote Similarity NPD4786 Approved
0.5752 Remote Similarity NPD6372 Approved
0.5752 Remote Similarity NPD6012 Approved
0.5752 Remote Similarity NPD6373 Approved
0.5752 Remote Similarity NPD6013 Approved
0.5752 Remote Similarity NPD6014 Approved
0.5743 Remote Similarity NPD3573 Approved
0.5727 Remote Similarity NPD6052 Approved
0.5714 Remote Similarity NPD4752 Clinical (unspecified phase)
0.5714 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5714 Remote Similarity NPD7900 Approved
0.5714 Remote Similarity NPD3667 Approved
0.5702 Remote Similarity NPD6883 Approved
0.5702 Remote Similarity NPD7290 Approved
0.5702 Remote Similarity NPD7102 Approved
0.569 Remote Similarity NPD4632 Approved
0.5673 Remote Similarity NPD5281 Approved
0.5673 Remote Similarity NPD5284 Approved
0.566 Remote Similarity NPD5654 Approved
0.5656 Remote Similarity NPD7122 Discontinued
0.5652 Remote Similarity NPD6869 Approved
0.5652 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5652 Remote Similarity NPD8130 Phase 1
0.5652 Remote Similarity NPD6847 Approved
0.5652 Remote Similarity NPD6617 Approved
0.5652 Remote Similarity NPD6649 Approved
0.5652 Remote Similarity NPD6650 Approved
0.5648 Remote Similarity NPD7638 Approved
0.5644 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5636 Remote Similarity NPD8083 Approved
0.5636 Remote Similarity NPD8084 Approved
0.5636 Remote Similarity NPD8138 Approved
0.5636 Remote Similarity NPD8082 Approved
0.5636 Remote Similarity NPD8300 Approved
0.5636 Remote Similarity NPD8301 Approved
0.5636 Remote Similarity NPD8086 Approved
0.5636 Remote Similarity NPD8085 Approved
0.5636 Remote Similarity NPD8139 Approved
0.5635 Remote Similarity NPD5956 Approved
0.5631 Remote Similarity NPD5328 Approved
0.5631 Remote Similarity NPD4753 Phase 2
0.563 Remote Similarity NPD7327 Approved
0.563 Remote Similarity NPD7328 Approved
0.5625 Remote Similarity NPD3617 Approved
0.5604 Remote Similarity NPD3726 Approved
0.5604 Remote Similarity NPD3725 Approved
0.5603 Remote Similarity NPD8297 Approved
0.56 Remote Similarity NPD3666 Approved
0.56 Remote Similarity NPD3133 Approved
0.56 Remote Similarity NPD3665 Phase 1

Structure

External Identifiers

PubChem CID   11245399
ChEMBL   CHEMBL466373
ZINC  

Physicochemical Properties

Molecular Weight:  362.21
ALogP:  -0.3801
MLogP:  3.22
XLogP:  2.96
# Rotatable Bonds:  4
Polar Surface Area:  61.83
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  5
# Heavy Atoms:  26

Download Data

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