Natural Product: NPC145245

Natural Product ID:  NPC145245
Common Name:   Rhodomollein I
IUPAC Name:  
Synonyms:   Rhodomollein I
Molecular Formula:   C22H36O6
Standard InCHIKey:  LHLWKUMQYBFARS-XQCGIQRLSA-N
Standard InCHI:  InChI=1S/C22H36O6/c1-11-9-20-10-13(23)22(28)17(3,4)14(24)15(25)19(22,6)12(2)18(20,5)7-8-21(11,27)16(20)26/h11,13-16,23-28H,2,7-10H2,1,3-6H3/t11-,13+,14-,15+,16+,18-,19+,20-,21+,22-/m0/s1
Canonical SMILES:  C[C@H]1C[C@@]23[C@H]([C@@]1(O)CC[C@@]3(C)C(=C)[C@]1([C@@]([C@@H](C2)O)(O)C(C)(C)[C@H]([C@H]1O)O)C)O
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
NPO25980 Rhododendron molle Species Ericaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 80.4 ug/ml 15974620

  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 NPC145245 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
0.9506 High Similarity NPC242016
0.9286 High Similarity NPC22376
0.8764 High Similarity NPC39453
0.8625 High Similarity NPC139765
0.8625 High Similarity NPC131584
0.8605 High Similarity NPC121981
0.8588 High Similarity NPC255882
0.8256 Intermediate Similarity NPC232023
0.8256 Intermediate Similarity NPC216420
0.8256 Intermediate Similarity NPC85095
0.8256 Intermediate Similarity NPC211135
0.8118 Intermediate Similarity NPC117137
0.8118 Intermediate Similarity NPC66766
0.8118 Intermediate Similarity NPC78545
0.8118 Intermediate Similarity NPC71535
0.8022 Intermediate Similarity NPC475751
0.8022 Intermediate Similarity NPC473956
0.8 Intermediate Similarity NPC475664
0.8 Intermediate Similarity NPC269333
0.7955 Intermediate Similarity NPC256567
0.7931 Intermediate Similarity NPC7988
0.7912 Intermediate Similarity NPC105495
0.7912 Intermediate Similarity NPC109744
0.7889 Intermediate Similarity NPC474657
0.7889 Intermediate Similarity NPC186145
0.7882 Intermediate Similarity NPC67657
0.7882 Intermediate Similarity NPC477817
0.7882 Intermediate Similarity NPC18857
0.7882 Intermediate Similarity NPC477819
0.7857 Intermediate Similarity NPC163597
0.7849 Intermediate Similarity NPC98193
0.7841 Intermediate Similarity NPC2572
0.7841 Intermediate Similarity NPC29342
0.7816 Intermediate Similarity NPC157655
0.7802 Intermediate Similarity NPC473436
0.7778 Intermediate Similarity NPC201273
0.7765 Intermediate Similarity NPC302578
0.7765 Intermediate Similarity NPC477227
0.7765 Intermediate Similarity NPC192046
0.7765 Intermediate Similarity NPC105208
0.7765 Intermediate Similarity NPC185915
0.7765 Intermediate Similarity NPC128951
0.7753 Intermediate Similarity NPC124172
0.7738 Intermediate Similarity NPC317242
0.7711 Intermediate Similarity NPC95165
0.7701 Intermediate Similarity NPC22403
0.7701 Intermediate Similarity NPC47149
0.7692 Intermediate Similarity NPC477600
0.7674 Intermediate Similarity NPC31828
0.7647 Intermediate Similarity NPC91573
0.764 Intermediate Similarity NPC207013
0.764 Intermediate Similarity NPC69953
0.764 Intermediate Similarity NPC110778
0.7634 Intermediate Similarity NPC107189
0.7634 Intermediate Similarity NPC470832
0.7619 Intermediate Similarity NPC48795
0.7609 Intermediate Similarity NPC474668
0.76 Intermediate Similarity NPC474464
0.7586 Intermediate Similarity NPC287452
0.7586 Intermediate Similarity NPC24504
0.7586 Intermediate Similarity NPC476316
0.7586 Intermediate Similarity NPC5604
0.7582 Intermediate Similarity NPC6605
0.7582 Intermediate Similarity NPC94462
0.7582 Intermediate Similarity NPC24277
0.7556 Intermediate Similarity NPC127606
0.7556 Intermediate Similarity NPC475798
0.7553 Intermediate Similarity NPC41554
0.7553 Intermediate Similarity NPC219516
0.7553 Intermediate Similarity NPC210268
0.7553 Intermediate Similarity NPC97404
0.7529 Intermediate Similarity NPC243027
0.7529 Intermediate Similarity NPC196136
0.7529 Intermediate Similarity NPC3403
0.7529 Intermediate Similarity NPC158208
0.7528 Intermediate Similarity NPC30166
0.7528 Intermediate Similarity NPC470614
0.7528 Intermediate Similarity NPC1272
0.7527 Intermediate Similarity NPC470361
0.7525 Intermediate Similarity NPC474015
0.75 Intermediate Similarity NPC470610
0.75 Intermediate Similarity NPC30477
0.75 Intermediate Similarity NPC473348
0.75 Intermediate Similarity NPC153719
0.75 Intermediate Similarity NPC475701
0.75 Intermediate Similarity NPC475679
0.7471 Intermediate Similarity NPC102708
0.7471 Intermediate Similarity NPC472500
0.7471 Intermediate Similarity NPC301707
0.7471 Intermediate Similarity NPC472499
0.7471 Intermediate Similarity NPC475
0.7471 Intermediate Similarity NPC42853
0.7471 Intermediate Similarity NPC472501
0.7471 Intermediate Similarity NPC472502
0.7449 Intermediate Similarity NPC275865
0.7447 Intermediate Similarity NPC204188
0.7447 Intermediate Similarity NPC11216
0.7447 Intermediate Similarity NPC291484
0.7447 Intermediate Similarity NPC329596
0.7447 Intermediate Similarity NPC3345
0.7447 Intermediate Similarity NPC80561
0.7444 Intermediate Similarity NPC141941
0.7444 Intermediate Similarity NPC478054
0.7444 Intermediate Similarity NPC193870
0.7444 Intermediate Similarity NPC477818
0.7444 Intermediate Similarity NPC470929
0.7426 Intermediate Similarity NPC471111
0.7419 Intermediate Similarity NPC280556
0.7419 Intermediate Similarity NPC470542
0.7419 Intermediate Similarity NPC2158
0.7419 Intermediate Similarity NPC133588
0.7416 Intermediate Similarity NPC474531
0.7416 Intermediate Similarity NPC473257
0.7412 Intermediate Similarity NPC228994
0.7412 Intermediate Similarity NPC192501
0.7412 Intermediate Similarity NPC472503
0.7412 Intermediate Similarity NPC475458
0.7412 Intermediate Similarity NPC10476
0.7412 Intermediate Similarity NPC304499
0.7412 Intermediate Similarity NPC308440
0.74 Intermediate Similarity NPC228049
0.74 Intermediate Similarity NPC52585
0.74 Intermediate Similarity NPC68630
0.7396 Intermediate Similarity NPC473258
0.7391 Intermediate Similarity NPC71520
0.7391 Intermediate Similarity NPC269058
0.7391 Intermediate Similarity NPC293287
0.7391 Intermediate Similarity NPC64862
0.7391 Intermediate Similarity NPC6391
0.7391 Intermediate Similarity NPC152808
0.7386 Intermediate Similarity NPC475727
0.7386 Intermediate Similarity NPC116119
0.7386 Intermediate Similarity NPC49627
0.7386 Intermediate Similarity NPC80297
0.7386 Intermediate Similarity NPC49599
0.7386 Intermediate Similarity NPC472742
0.7374 Intermediate Similarity NPC471247
0.7363 Intermediate Similarity NPC209802
0.7363 Intermediate Similarity NPC86238
0.7356 Intermediate Similarity NPC260301
0.7356 Intermediate Similarity NPC138502
0.7356 Intermediate Similarity NPC307336
0.7356 Intermediate Similarity NPC202540
0.7347 Intermediate Similarity NPC475033
0.7347 Intermediate Similarity NPC76486
0.7347 Intermediate Similarity NPC170978
0.7347 Intermediate Similarity NPC475032
0.7347 Intermediate Similarity NPC477226
0.7333 Intermediate Similarity NPC475388
0.7333 Intermediate Similarity NPC477599
0.7312 Intermediate Similarity NPC271967
0.7312 Intermediate Similarity NPC5943
0.7308 Intermediate Similarity NPC128133
0.7303 Intermediate Similarity NPC322313
0.7303 Intermediate Similarity NPC236112
0.7303 Intermediate Similarity NPC26117
0.7303 Intermediate Similarity NPC13554
0.7303 Intermediate Similarity NPC236237
0.7303 Intermediate Similarity NPC102253
0.73 Intermediate Similarity NPC470168
0.73 Intermediate Similarity NPC474022
0.73 Intermediate Similarity NPC73385
0.73 Intermediate Similarity NPC144486
0.7292 Intermediate Similarity NPC310013
0.7292 Intermediate Similarity NPC26046
0.7292 Intermediate Similarity NPC296620
0.7284 Intermediate Similarity NPC300442
0.7273 Intermediate Similarity NPC309493
0.7273 Intermediate Similarity NPC147993
0.7262 Intermediate Similarity NPC232925
0.7262 Intermediate Similarity NPC251201
0.7262 Intermediate Similarity NPC63588
0.7255 Intermediate Similarity NPC80809
0.7255 Intermediate Similarity NPC475521
0.7255 Intermediate Similarity NPC288502
0.7255 Intermediate Similarity NPC475335
0.7255 Intermediate Similarity NPC103298
0.7255 Intermediate Similarity NPC121518
0.7255 Intermediate Similarity NPC181104
0.7255 Intermediate Similarity NPC475331
0.7255 Intermediate Similarity NPC201144
0.7253 Intermediate Similarity NPC260852
0.7253 Intermediate Similarity NPC132635
0.7245 Intermediate Similarity NPC72204
0.7245 Intermediate Similarity NPC471903
0.7245 Intermediate Similarity NPC306797
0.7245 Intermediate Similarity NPC111834
0.7245 Intermediate Similarity NPC288970
0.7245 Intermediate Similarity NPC169270
0.7245 Intermediate Similarity NPC292718
0.7241 Intermediate Similarity NPC38141
0.7241 Intermediate Similarity NPC63958
0.7241 Intermediate Similarity NPC86305
0.7241 Intermediate Similarity NPC278091
0.7241 Intermediate Similarity NPC93662
0.7241 Intermediate Similarity NPC78067
0.7241 Intermediate Similarity NPC14112
0.7234 Intermediate Similarity NPC67872
0.7234 Intermediate Similarity NPC160304
0.7229 Intermediate Similarity NPC474756

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC145245 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
0.7303 Intermediate Similarity NPD7525 Registered
0.7143 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.6947 Remote Similarity NPD7524 Approved
0.6923 Remote Similarity NPD4748 Discontinued
0.6854 Remote Similarity NPD6933 Approved
0.6854 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6809 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6771 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6742 Remote Similarity NPD7339 Approved
0.6742 Remote Similarity NPD6942 Approved
0.6739 Remote Similarity NPD6931 Approved
0.6739 Remote Similarity NPD6930 Phase 2
0.6702 Remote Similarity NPD6695 Phase 3
0.663 Remote Similarity NPD6929 Approved
0.6629 Remote Similarity NPD6924 Approved
0.6629 Remote Similarity NPD6926 Approved
0.6606 Remote Similarity NPD4634 Approved
0.6593 Remote Similarity NPD6932 Approved
0.6505 Remote Similarity NPD4755 Approved
0.6477 Remote Similarity NPD4787 Phase 1
0.6466 Remote Similarity NPD8033 Approved
0.6452 Remote Similarity NPD6683 Phase 2
0.6444 Remote Similarity NPD4785 Approved
0.6444 Remote Similarity NPD4784 Approved
0.6436 Remote Similarity NPD4202 Approved
0.6435 Remote Similarity NPD7516 Approved
0.6429 Remote Similarity NPD7750 Discontinued
0.6422 Remote Similarity NPD7320 Approved
0.6413 Remote Similarity NPD6925 Approved
0.6413 Remote Similarity NPD5776 Phase 2
0.6404 Remote Similarity NPD4243 Approved
0.6392 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6392 Remote Similarity NPD6893 Approved
0.6383 Remote Similarity NPD7509 Discontinued
0.6383 Remote Similarity NPD6928 Phase 2
0.6383 Remote Similarity NPD7514 Phase 3
0.6381 Remote Similarity NPD5286 Approved
0.6381 Remote Similarity NPD5285 Approved
0.6381 Remote Similarity NPD4700 Approved
0.6381 Remote Similarity NPD4696 Approved
0.6354 Remote Similarity NPD4788 Approved
0.6348 Remote Similarity NPD7327 Approved
0.6348 Remote Similarity NPD7328 Approved
0.6344 Remote Similarity NPD7145 Approved
0.6321 Remote Similarity NPD4159 Approved
0.6289 Remote Similarity NPD4786 Approved
0.6277 Remote Similarity NPD7645 Phase 2
0.6275 Remote Similarity NPD8171 Discontinued
0.6262 Remote Similarity NPD5225 Approved
0.6262 Remote Similarity NPD4633 Approved
0.6262 Remote Similarity NPD5211 Phase 2
0.6262 Remote Similarity NPD5226 Approved
0.6262 Remote Similarity NPD5224 Approved
0.6239 Remote Similarity NPD6675 Approved
0.6239 Remote Similarity NPD6059 Approved
0.6239 Remote Similarity NPD6054 Approved
0.6239 Remote Similarity NPD5739 Approved
0.6239 Remote Similarity NPD6402 Approved
0.6239 Remote Similarity NPD8294 Approved
0.6239 Remote Similarity NPD7128 Approved
0.6239 Remote Similarity NPD8377 Approved
0.6222 Remote Similarity NPD7151 Approved
0.6222 Remote Similarity NPD7152 Approved
0.6222 Remote Similarity NPD7150 Approved
0.6211 Remote Similarity NPD7332 Phase 2
0.6204 Remote Similarity NPD5174 Approved
0.6204 Remote Similarity NPD5175 Approved
0.6186 Remote Similarity NPD8378 Approved
0.6186 Remote Similarity NPD8296 Approved
0.6186 Remote Similarity NPD8335 Approved
0.6186 Remote Similarity NPD8380 Approved
0.6186 Remote Similarity NPD8379 Approved
0.618 Remote Similarity NPD6922 Approved
0.618 Remote Similarity NPD6923 Approved
0.6176 Remote Similarity NPD8035 Phase 2
0.6176 Remote Similarity NPD8034 Phase 2
0.6176 Remote Similarity NPD7087 Discontinued
0.617 Remote Similarity NPD6697 Approved
0.617 Remote Similarity NPD6114 Approved
0.617 Remote Similarity NPD6118 Approved
0.617 Remote Similarity NPD6115 Approved
0.6168 Remote Similarity NPD5223 Approved
0.6163 Remote Similarity NPD371 Approved
0.6147 Remote Similarity NPD5141 Approved
0.6146 Remote Similarity NPD6898 Phase 1
0.6146 Remote Similarity NPD6902 Approved
0.614 Remote Similarity NPD4632 Approved
0.6139 Remote Similarity NPD5328 Approved
0.6139 Remote Similarity NPD4753 Phase 2
0.6134 Remote Similarity NPD6370 Approved
0.6132 Remote Similarity NPD7638 Approved
0.6126 Remote Similarity NPD6899 Approved
0.6126 Remote Similarity NPD6881 Approved
0.6111 Remote Similarity NPD7143 Approved
0.6111 Remote Similarity NPD7144 Approved
0.6102 Remote Similarity NPD6319 Approved
0.6091 Remote Similarity NPD4767 Approved
0.6091 Remote Similarity NPD4768 Approved
0.6082 Remote Similarity NPD3667 Approved
0.6075 Remote Similarity NPD7639 Approved
0.6075 Remote Similarity NPD7640 Approved
0.6071 Remote Similarity NPD6373 Approved
0.6071 Remote Similarity NPD6372 Approved
0.6066 Remote Similarity NPD7078 Approved
0.6064 Remote Similarity NPD6116 Phase 1
0.6055 Remote Similarity NPD4754 Approved
0.6053 Remote Similarity NPD6053 Discontinued
0.6053 Remote Similarity NPD8297 Approved
0.605 Remote Similarity NPD6015 Approved
0.605 Remote Similarity NPD6016 Approved
0.6036 Remote Similarity NPD5701 Approved
0.6036 Remote Similarity NPD6412 Phase 2
0.6036 Remote Similarity NPD5697 Approved
0.6033 Remote Similarity NPD7492 Approved
0.6022 Remote Similarity NPD5275 Approved
0.6022 Remote Similarity NPD4190 Phase 3
0.6019 Remote Similarity NPD6079 Approved
0.6018 Remote Similarity NPD7102 Approved
0.6018 Remote Similarity NPD7290 Approved
0.6018 Remote Similarity NPD6883 Approved
0.6 Remote Similarity NPD8133 Approved
0.6 Remote Similarity NPD3618 Phase 1
0.6 Remote Similarity NPD5988 Approved
0.5984 Remote Similarity NPD6616 Approved
0.5984 Remote Similarity NPD7507 Approved
0.5982 Remote Similarity NPD4729 Approved
0.5982 Remote Similarity NPD5128 Approved
0.5982 Remote Similarity NPD4730 Approved
0.5965 Remote Similarity NPD6617 Approved
0.5965 Remote Similarity NPD6650 Approved
0.5965 Remote Similarity NPD6847 Approved
0.5965 Remote Similarity NPD6649 Approved
0.5965 Remote Similarity NPD6869 Approved
0.5965 Remote Similarity NPD8130 Phase 1
0.5962 Remote Similarity NPD6399 Phase 3
0.596 Remote Similarity NPD3665 Phase 1
0.596 Remote Similarity NPD3133 Approved
0.596 Remote Similarity NPD3666 Approved
0.5957 Remote Similarity NPD6117 Approved
0.5946 Remote Similarity NPD6008 Approved
0.5938 Remote Similarity NPD4195 Approved
0.5935 Remote Similarity NPD8293 Discontinued
0.5929 Remote Similarity NPD6013 Approved
0.5929 Remote Similarity NPD6012 Approved
0.5929 Remote Similarity NPD6014 Approved
0.5917 Remote Similarity NPD7503 Approved
0.5913 Remote Similarity NPD6882 Approved
0.5888 Remote Similarity NPD6084 Phase 2
0.5888 Remote Similarity NPD6083 Phase 2
0.5887 Remote Similarity NPD7736 Approved
0.5877 Remote Similarity NPD5250 Approved
0.5877 Remote Similarity NPD5251 Approved
0.5877 Remote Similarity NPD5247 Approved
0.5877 Remote Similarity NPD5249 Phase 3
0.5877 Remote Similarity NPD5248 Approved
0.5876 Remote Similarity NPD4819 Approved
0.5876 Remote Similarity NPD4821 Approved
0.5876 Remote Similarity NPD4820 Approved
0.5876 Remote Similarity NPD4822 Approved
0.5872 Remote Similarity NPD5344 Discontinued
0.5872 Remote Similarity NPD1700 Approved
0.587 Remote Similarity NPD4808 Clinical (unspecified phase)
0.587 Remote Similarity NPD4809 Clinical (unspecified phase)
0.5851 Remote Similarity NPD3703 Phase 2
0.5849 Remote Similarity NPD4629 Approved
0.5849 Remote Similarity NPD5210 Approved
0.5847 Remote Similarity NPD6009 Approved
0.5841 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5841 Remote Similarity NPD6011 Approved
0.584 Remote Similarity NPD7319 Approved
0.5833 Remote Similarity NPD7322 Clinical (unspecified phase)
0.5826 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5826 Remote Similarity NPD5215 Approved
0.5826 Remote Similarity NPD5216 Approved
0.5826 Remote Similarity NPD5217 Approved
0.5818 Remote Similarity NPD7632 Discontinued
0.5794 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5794 Remote Similarity NPD5222 Approved
0.5794 Remote Similarity NPD4697 Phase 3
0.5794 Remote Similarity NPD5221 Approved
0.5789 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5769 Remote Similarity NPD3168 Discontinued
0.5761 Remote Similarity NPD4245 Approved
0.5761 Remote Similarity NPD4244 Approved
0.576 Remote Similarity NPD6033 Approved
0.5758 Remote Similarity NPD4221 Approved
0.5758 Remote Similarity NPD4223 Phase 3
0.575 Remote Similarity NPD4522 Approved
0.5745 Remote Similarity NPD6113 Clinical (unspecified phase)
0.5743 Remote Similarity NPD5329 Approved
0.5741 Remote Similarity NPD5173 Approved
0.5739 Remote Similarity NPD5169 Approved
0.5739 Remote Similarity NPD5135 Approved
0.5739 Remote Similarity NPD5134 Clinical (unspecified phase)
0.5714 Remote Similarity NPD7115 Discovery
0.5714 Remote Similarity NPD7637 Suspended
0.5714 Remote Similarity NPD8170 Clinical (unspecified phase)
0.5701 Remote Similarity NPD5695 Phase 3
0.57 Remote Similarity NPD5332 Approved
0.57 Remote Similarity NPD5331 Approved

Structure

External Identifiers

PubChem CID   44583962
ChEMBL   CHEMBL518213
ZINC  

Physicochemical Properties

Molecular Weight:  396.25
ALogP:  -1.0975
MLogP:  3.22
XLogP:  0.972
# Rotatable Bonds:  11
Polar Surface Area:  121.38
# H-Bond Aceptor:  6
# H-Bond Donor:  6
# Rings:  4
# Heavy Atoms:  28

Download Data

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