Natural Product: NPC224060

Natural Product ID:  NPC224060
Common Name:   6Alpha-Hydroxylup-20-(29)-En-3-Oxo-27,28-Dioic Acid
IUPAC Name:   (1R,3aS,5aS,5bR,7S,7aR,11aR,11bR,13aR,13bR)-7-hydroxy-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid
Synonyms:  
Molecular Formula:   C30H44O6
Standard InCHIKey:  BLMDUACVPBWIGN-CNOSFRAYSA-N
Standard InCHI:  InChI=1S/C30H44O6/c1-16(2)17-9-12-29(24(33)34)13-14-30(25(35)36)18(22(17)29)7-8-20-27(5)11-10-21(32)26(3,4)23(27)19(31)15-28(20,30)6/h17-20,22-23,31H,1,7-15H2,2-6H3,(H,33,34)(H,35,36)/t17-,18+,19-,20+,22+,23-,27+,28+,29-,30+/m0/s1
Canonical SMILES:  O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)C(=O)CC3)C)CC[C@H]1[C@]2(CC[C@@]2([C@@H]1[C@@H](CC2)C(=C)C)C(=O)O)C(=O)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
NPO18814 Viburnum odoratissimum Species Adoxaceae Eukaryota PMID[12141874]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT4162 Cell Line NUGC Homo sapiens Activity > 50 % 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 NPC224060 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 NPC244356
0.9535 High Similarity NPC474719
0.9302 High Similarity NPC2783
0.9195 High Similarity NPC33768
0.9195 High Similarity NPC269360
0.9195 High Similarity NPC264005
0.9186 High Similarity NPC264317
0.9186 High Similarity NPC294438
0.9121 High Similarity NPC98639
0.9111 High Similarity NPC291373
0.9091 High Similarity NPC16377
0.908 High Similarity NPC12774
0.907 High Similarity NPC475745
0.907 High Similarity NPC474482
0.9022 High Similarity NPC200054
0.9022 High Similarity NPC29410
0.9011 High Similarity NPC303863
0.9011 High Similarity NPC277399
0.9 High Similarity NPC198242
0.9 High Similarity NPC211403
0.8989 High Similarity NPC213832
0.8989 High Similarity NPC57954
0.8989 High Similarity NPC220498
0.8977 High Similarity NPC153604
0.8977 High Similarity NPC4643
0.8977 High Similarity NPC57469
0.8953 High Similarity NPC472743
0.8953 High Similarity NPC475726
0.8913 High Similarity NPC263135
0.8913 High Similarity NPC288906
0.8901 High Similarity NPC294263
0.8889 High Similarity NPC169933
0.8876 High Similarity NPC4309
0.8876 High Similarity NPC471900
0.8864 High Similarity NPC472738
0.883 High Similarity NPC28864
0.883 High Similarity NPC38471
0.883 High Similarity NPC38296
0.883 High Similarity NPC20479
0.883 High Similarity NPC98837
0.883 High Similarity NPC471038
0.883 High Similarity NPC162459
0.8817 High Similarity NPC329910
0.8817 High Similarity NPC234564
0.8804 High Similarity NPC470385
0.8804 High Similarity NPC470386
0.8791 High Similarity NPC160506
0.8778 High Similarity NPC247312
0.8778 High Similarity NPC271974
0.875 High Similarity NPC201655
0.875 High Similarity NPC292553
0.8737 High Similarity NPC293866
0.8723 High Similarity NPC10864
0.871 High Similarity NPC266431
0.871 High Similarity NPC470232
0.871 High Similarity NPC470229
0.8696 High Similarity NPC471902
0.8696 High Similarity NPC287118
0.8696 High Similarity NPC473690
0.8696 High Similarity NPC475061
0.8681 High Similarity NPC100313
0.8681 High Similarity NPC46758
0.8681 High Similarity NPC80401
0.8667 High Similarity NPC472739
0.8646 High Similarity NPC52899
0.8646 High Similarity NPC252614
0.8646 High Similarity NPC71706
0.8646 High Similarity NPC253886
0.8646 High Similarity NPC121218
0.8646 High Similarity NPC289148
0.8646 High Similarity NPC46848
0.8646 High Similarity NPC163963
0.8636 High Similarity NPC146683
0.8636 High Similarity NPC264665
0.8636 High Similarity NPC74595
0.8636 High Similarity NPC474233
0.8632 High Similarity NPC89099
0.8617 High Similarity NPC470387
0.8605 High Similarity NPC164999
0.8602 High Similarity NPC47853
0.8602 High Similarity NPC475118
0.8587 High Similarity NPC471901
0.8587 High Similarity NPC475416
0.8587 High Similarity NPC476168
0.8587 High Similarity NPC250753
0.8557 High Similarity NPC170615
0.8557 High Similarity NPC246736
0.8557 High Similarity NPC76866
0.8557 High Similarity NPC214946
0.8557 High Similarity NPC148628
0.8557 High Similarity NPC304832
0.8557 High Similarity NPC286519
0.8557 High Similarity NPC88203
0.8557 High Similarity NPC275990
0.8556 High Similarity NPC259009
0.8556 High Similarity NPC174619
0.8542 High Similarity NPC37047
0.8542 High Similarity NPC94906
0.8542 High Similarity NPC180733
0.8542 High Similarity NPC287676
0.8542 High Similarity NPC470388
0.8542 High Similarity NPC41971
0.8539 High Similarity NPC98270
0.8526 High Similarity NPC190554
0.8523 High Similarity NPC118800
0.8523 High Similarity NPC471037
0.8511 High Similarity NPC48330
0.8511 High Similarity NPC279974
0.8511 High Similarity NPC473240
0.8495 Intermediate Similarity NPC477855
0.8495 Intermediate Similarity NPC181594
0.8495 Intermediate Similarity NPC144739
0.8488 Intermediate Similarity NPC320144
0.8488 Intermediate Similarity NPC201459
0.8488 Intermediate Similarity NPC192744
0.8485 Intermediate Similarity NPC231530
0.8485 Intermediate Similarity NPC278628
0.8478 Intermediate Similarity NPC291028
0.8469 Intermediate Similarity NPC312900
0.8469 Intermediate Similarity NPC87927
0.8469 Intermediate Similarity NPC277074
0.8469 Intermediate Similarity NPC139347
0.8469 Intermediate Similarity NPC122811
0.8469 Intermediate Similarity NPC209298
0.8462 Intermediate Similarity NPC146937
0.8462 Intermediate Similarity NPC193360
0.8454 Intermediate Similarity NPC295276
0.8454 Intermediate Similarity NPC75941
0.8444 Intermediate Similarity NPC471042
0.8444 Intermediate Similarity NPC187545
0.8444 Intermediate Similarity NPC98236
0.8444 Intermediate Similarity NPC70661
0.8444 Intermediate Similarity NPC269396
0.8438 Intermediate Similarity NPC78427
0.8438 Intermediate Similarity NPC114274
0.8438 Intermediate Similarity NPC472028
0.8438 Intermediate Similarity NPC474793
0.8438 Intermediate Similarity NPC16911
0.8427 Intermediate Similarity NPC475509
0.8421 Intermediate Similarity NPC476327
0.8421 Intermediate Similarity NPC104568
0.8421 Intermediate Similarity NPC476318
0.8421 Intermediate Similarity NPC13949
0.8421 Intermediate Similarity NPC173272
0.8409 Intermediate Similarity NPC289486
0.8409 Intermediate Similarity NPC61107
0.8409 Intermediate Similarity NPC30583
0.8404 Intermediate Similarity NPC104371
0.8404 Intermediate Similarity NPC101233
0.8404 Intermediate Similarity NPC292374
0.8404 Intermediate Similarity NPC153775
0.8404 Intermediate Similarity NPC215271
0.8404 Intermediate Similarity NPC302008
0.8404 Intermediate Similarity NPC280804
0.8404 Intermediate Similarity NPC469982
0.8404 Intermediate Similarity NPC129004
0.8404 Intermediate Similarity NPC111524
0.8404 Intermediate Similarity NPC91772
0.8404 Intermediate Similarity NPC289539
0.8404 Intermediate Similarity NPC474529
0.8404 Intermediate Similarity NPC191094
0.8404 Intermediate Similarity NPC29247
0.8404 Intermediate Similarity NPC261333
0.8404 Intermediate Similarity NPC166906
0.8387 Intermediate Similarity NPC470230
0.8387 Intermediate Similarity NPC198054
0.8387 Intermediate Similarity NPC105189
0.8387 Intermediate Similarity NPC299185
0.8387 Intermediate Similarity NPC86266
0.8387 Intermediate Similarity NPC212301
0.8387 Intermediate Similarity NPC110657
0.8384 Intermediate Similarity NPC47281
0.8384 Intermediate Similarity NPC29705
0.8384 Intermediate Similarity NPC301787
0.8384 Intermediate Similarity NPC98603
0.8372 Intermediate Similarity NPC224802
0.8372 Intermediate Similarity NPC34046
0.8372 Intermediate Similarity NPC80089
0.8372 Intermediate Similarity NPC324700
0.8372 Intermediate Similarity NPC185465
0.8372 Intermediate Similarity NPC171426
0.837 Intermediate Similarity NPC474704
0.837 Intermediate Similarity NPC475921
0.8367 Intermediate Similarity NPC193934
0.8367 Intermediate Similarity NPC124544
0.8367 Intermediate Similarity NPC271980
0.8352 Intermediate Similarity NPC142361
0.8352 Intermediate Similarity NPC472495
0.8352 Intermediate Similarity NPC472497
0.8352 Intermediate Similarity NPC474684
0.8351 Intermediate Similarity NPC15390
0.8333 Intermediate Similarity NPC189880
0.8333 Intermediate Similarity NPC76518
0.8333 Intermediate Similarity NPC190704
0.8333 Intermediate Similarity NPC170978
0.8333 Intermediate Similarity NPC253586
0.8333 Intermediate Similarity NPC471034
0.8333 Intermediate Similarity NPC108078
0.8317 Intermediate Similarity NPC211224
0.8317 Intermediate Similarity NPC94529

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC224060 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
0.9186 High Similarity NPD7520 Clinical (unspecified phase)
0.8791 High Similarity NPD8035 Phase 2
0.8791 High Similarity NPD8034 Phase 2
0.8372 Intermediate Similarity NPD6115 Approved
0.8372 Intermediate Similarity NPD6114 Approved
0.8372 Intermediate Similarity NPD6697 Approved
0.8372 Intermediate Similarity NPD6118 Approved
0.8191 Intermediate Similarity NPD7515 Phase 2
0.8172 Intermediate Similarity NPD5328 Approved
0.814 Intermediate Similarity NPD6117 Approved
0.8046 Intermediate Similarity NPD6116 Phase 1
0.8023 Intermediate Similarity NPD3703 Phase 2
0.8 Intermediate Similarity NPD6079 Approved
0.7917 Intermediate Similarity NPD6399 Phase 3
0.7907 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7857 Intermediate Similarity NPD4697 Phase 3
0.7849 Intermediate Similarity NPD3618 Phase 1
0.7835 Intermediate Similarity NPD7748 Approved
0.7826 Intermediate Similarity NPD4786 Approved
0.7778 Intermediate Similarity NPD7902 Approved
0.7767 Intermediate Similarity NPD5739 Approved
0.7767 Intermediate Similarity NPD6675 Approved
0.7767 Intermediate Similarity NPD7128 Approved
0.7767 Intermediate Similarity NPD6402 Approved
0.7717 Intermediate Similarity NPD4788 Approved
0.7714 Intermediate Similarity NPD6372 Approved
0.7714 Intermediate Similarity NPD6373 Approved
0.77 Intermediate Similarity NPD7638 Approved
0.7677 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7677 Intermediate Similarity NPD5221 Approved
0.7677 Intermediate Similarity NPD5222 Approved
0.7674 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.7674 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.7624 Intermediate Similarity NPD7640 Approved
0.7624 Intermediate Similarity NPD7639 Approved
0.7619 Intermediate Similarity NPD6881 Approved
0.7619 Intermediate Similarity NPD6899 Approved
0.7619 Intermediate Similarity NPD7320 Approved
0.7609 Intermediate Similarity NPD3667 Approved
0.76 Intermediate Similarity NPD5173 Approved
0.76 Intermediate Similarity NPD4755 Approved
0.757 Intermediate Similarity NPD6650 Approved
0.757 Intermediate Similarity NPD6649 Approved
0.7524 Intermediate Similarity NPD5697 Approved
0.7524 Intermediate Similarity NPD5701 Approved
0.7477 Intermediate Similarity NPD6883 Approved
0.7477 Intermediate Similarity NPD7290 Approved
0.7477 Intermediate Similarity NPD7102 Approved
0.7475 Intermediate Similarity NPD7900 Approved
0.7475 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7453 Intermediate Similarity NPD6011 Approved
0.7451 Intermediate Similarity NPD5285 Approved
0.7451 Intermediate Similarity NPD5286 Approved
0.7451 Intermediate Similarity NPD4700 Approved
0.7451 Intermediate Similarity NPD4696 Approved
0.7442 Intermediate Similarity NPD3700 Clinical (unspecified phase)
0.7442 Intermediate Similarity NPD3699 Clinical (unspecified phase)
0.7431 Intermediate Similarity NPD4632 Approved
0.7429 Intermediate Similarity NPD6008 Approved
0.7407 Intermediate Similarity NPD8130 Phase 1
0.7407 Intermediate Similarity NPD6869 Approved
0.7407 Intermediate Similarity NPD6617 Approved
0.7407 Intermediate Similarity NPD6847 Approved
0.7407 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7391 Intermediate Similarity NPD7525 Registered
0.7383 Intermediate Similarity NPD6013 Approved
0.7383 Intermediate Similarity NPD6012 Approved
0.7383 Intermediate Similarity NPD6014 Approved
0.7379 Intermediate Similarity NPD5223 Approved
0.7374 Intermediate Similarity NPD4202 Approved
0.7339 Intermediate Similarity NPD6882 Approved
0.7339 Intermediate Similarity NPD8297 Approved
0.732 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7308 Intermediate Similarity NPD5225 Approved
0.7308 Intermediate Similarity NPD4633 Approved
0.7308 Intermediate Similarity NPD5226 Approved
0.7308 Intermediate Similarity NPD5224 Approved
0.7308 Intermediate Similarity NPD5211 Phase 2
0.7273 Intermediate Similarity NPD6081 Approved
0.7263 Intermediate Similarity NPD3133 Approved
0.7263 Intermediate Similarity NPD3665 Phase 1
0.7263 Intermediate Similarity NPD3666 Approved
0.7255 Intermediate Similarity NPD6083 Phase 2
0.7255 Intermediate Similarity NPD6084 Phase 2
0.7238 Intermediate Similarity NPD4754 Approved
0.7238 Intermediate Similarity NPD5174 Approved
0.7238 Intermediate Similarity NPD5175 Approved
0.7232 Intermediate Similarity NPD6009 Approved
0.717 Intermediate Similarity NPD5141 Approved
0.7159 Intermediate Similarity NPD4789 Approved
0.7159 Intermediate Similarity NPD4245 Approved
0.7159 Intermediate Similarity NPD4244 Approved
0.7156 Intermediate Similarity NPD4634 Approved
0.7143 Intermediate Similarity NPD7632 Discontinued
0.7143 Intermediate Similarity NPD6672 Approved
0.7143 Intermediate Similarity NPD5737 Approved
0.7143 Intermediate Similarity NPD6868 Approved
0.713 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7126 Intermediate Similarity NPD5360 Phase 3
0.7126 Intermediate Similarity NPD5361 Clinical (unspecified phase)
0.7117 Intermediate Similarity NPD8133 Approved
0.7113 Intermediate Similarity NPD7146 Approved
0.7113 Intermediate Similarity NPD6684 Approved
0.7113 Intermediate Similarity NPD7521 Approved
0.7113 Intermediate Similarity NPD7334 Approved
0.7113 Intermediate Similarity NPD6409 Approved
0.7113 Intermediate Similarity NPD5330 Approved
0.7103 Intermediate Similarity NPD4767 Approved
0.7103 Intermediate Similarity NPD4768 Approved
0.7093 Intermediate Similarity NPD4224 Phase 2
0.7083 Intermediate Similarity NPD3668 Phase 3
0.708 Intermediate Similarity NPD7115 Discovery
0.7071 Intermediate Similarity NPD4753 Phase 2
0.7059 Intermediate Similarity NPD7736 Approved
0.7059 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7045 Intermediate Similarity NPD3698 Phase 2
0.7043 Intermediate Similarity NPD6319 Approved
0.7034 Intermediate Similarity NPD7507 Approved
0.7019 Intermediate Similarity NPD5696 Approved
0.7018 Intermediate Similarity NPD6335 Approved
0.7009 Intermediate Similarity NPD7604 Phase 2
0.7009 Intermediate Similarity NPD8328 Phase 3
0.6991 Remote Similarity NPD6274 Approved
0.6983 Remote Similarity NPD5983 Phase 2
0.6977 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6972 Remote Similarity NPD4729 Approved
0.6972 Remote Similarity NPD5128 Approved
0.6972 Remote Similarity NPD4730 Approved
0.6972 Remote Similarity NPD5168 Approved
0.697 Remote Similarity NPD6903 Approved
0.6957 Remote Similarity NPD7100 Approved
0.6957 Remote Similarity NPD7101 Approved
0.6949 Remote Similarity NPD7492 Approved
0.6939 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6939 Remote Similarity NPD5279 Phase 3
0.6931 Remote Similarity NPD5281 Approved
0.6931 Remote Similarity NPD5284 Approved
0.693 Remote Similarity NPD8295 Clinical (unspecified phase)
0.693 Remote Similarity NPD6317 Approved
0.6915 Remote Similarity NPD7645 Phase 2
0.6909 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6897 Remote Similarity NPD6059 Approved
0.6897 Remote Similarity NPD6054 Approved
0.6893 Remote Similarity NPD5210 Approved
0.6893 Remote Similarity NPD4629 Approved
0.6893 Remote Similarity NPD5695 Phase 3
0.6891 Remote Similarity NPD6336 Discontinued
0.6891 Remote Similarity NPD6616 Approved
0.6889 Remote Similarity NPD5777 Approved
0.6881 Remote Similarity NPD6412 Phase 2
0.6875 Remote Similarity NPD4221 Approved
0.6875 Remote Similarity NPD4223 Phase 3
0.687 Remote Similarity NPD6313 Approved
0.687 Remote Similarity NPD6314 Approved
0.6869 Remote Similarity NPD3573 Approved
0.686 Remote Similarity NPD7319 Approved
0.6848 Remote Similarity NPD3702 Approved
0.6848 Remote Similarity NPD7339 Approved
0.6848 Remote Similarity NPD6942 Approved
0.6847 Remote Similarity NPD5248 Approved
0.6847 Remote Similarity NPD5247 Approved
0.6847 Remote Similarity NPD5135 Approved
0.6847 Remote Similarity NPD5169 Approved
0.6847 Remote Similarity NPD5249 Phase 3
0.6847 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6847 Remote Similarity NPD5251 Approved
0.6847 Remote Similarity NPD5250 Approved
0.6838 Remote Similarity NPD6909 Approved
0.6838 Remote Similarity NPD6908 Approved
0.6838 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6837 Remote Similarity NPD5329 Approved
0.6833 Remote Similarity NPD7078 Approved
0.6833 Remote Similarity NPD8293 Discontinued
0.6809 Remote Similarity NPD3671 Phase 1
0.6809 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6792 Remote Similarity NPD8418 Phase 2
0.6786 Remote Similarity NPD5127 Approved
0.6786 Remote Similarity NPD5215 Approved
0.6786 Remote Similarity NPD5216 Approved
0.6786 Remote Similarity NPD5217 Approved
0.678 Remote Similarity NPD6370 Approved
0.6768 Remote Similarity NPD6098 Approved
0.6765 Remote Similarity NPD6411 Approved
0.6735 Remote Similarity NPD4197 Approved
0.6733 Remote Similarity NPD6904 Approved
0.6733 Remote Similarity NPD6673 Approved
0.6733 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6733 Remote Similarity NPD6080 Approved
0.6703 Remote Similarity NPD4758 Discontinued
0.6697 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6695 Remote Similarity NPD6015 Approved
0.6695 Remote Similarity NPD6016 Approved
0.6667 Remote Similarity NPD5368 Approved
0.6667 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6639 Remote Similarity NPD5988 Approved
0.6635 Remote Similarity NPD6001 Approved
0.6632 Remote Similarity NPD3617 Approved
0.6632 Remote Similarity NPD5364 Discontinued
0.6609 Remote Similarity NPD5167 Approved
0.6602 Remote Similarity NPD7637 Suspended

Structure

External Identifiers

PubChem CID   12040950
ChEMBL   CHEMBL508080
ZINC  

Physicochemical Properties

Molecular Weight:  500.31
ALogP:  1.2711
MLogP:  4.1
XLogP:  4.643
# Rotatable Bonds:  11
Polar Surface Area:  111.9
# H-Bond Aceptor:  6
# H-Bond Donor:  3
# Rings:  5
# Heavy Atoms:  36

Download Data

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