Natural Product: NPC310546

Natural Product ID:  NPC310546
Common Name:   1Beta,2Alpha-Dihydroxy-3Beta-Acetoxy-11-Oxours-12-Ene
IUPAC Name:   [(1S,2R,3R,4aS,6aR,6bS,8aR,11R,12S,12aR,14aS,14bS)-1,2-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
Synonyms:  
Molecular Formula:   C32H50O5
Standard InCHIKey:  AOIASSREKJZRTB-YICOVJBKSA-N
Standard InCHI:  InChI=1S/C32H50O5/c1-17-10-12-29(6)14-15-30(7)20(23(29)18(17)2)16-21(34)25-31(30,8)13-11-22-28(4,5)27(37-19(3)33)24(35)26(36)32(22,25)9/h16-18,22-27,35-36H,10-15H2,1-9H3/t17-,18+,22+,23+,24-,25+,26-,27+,29-,30-,31-,32+/m1/s1
Canonical SMILES:  CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)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
NPO23829 Salvia kronenburgii Species Lamiaceae Eukaryota PMID[14738403]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT179 Cell Line A2780 Homo sapiens IC50 = 26 ug/ml 20405845

  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 NPC310546 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
0.9126 High Similarity NPC477877
0.9 High Similarity NPC476879
0.9 High Similarity NPC476878
0.89 High Similarity NPC230151
0.8829 High Similarity NPC473401
0.8807 High Similarity NPC475633
0.8807 High Similarity NPC102088
0.88 High Similarity NPC474727
0.8796 High Similarity NPC471967
0.8774 High Similarity NPC293850
0.8762 High Similarity NPC102352
0.875 High Similarity NPC95585
0.875 High Similarity NPC282233
0.8738 High Similarity NPC256247
0.8738 High Similarity NPC476132
0.8738 High Similarity NPC54909
0.8738 High Similarity NPC233012
0.8727 High Similarity NPC328374
0.8727 High Similarity NPC96312
0.8727 High Similarity NPC251236
0.8727 High Similarity NPC40632
0.8725 High Similarity NPC471966
0.8725 High Similarity NPC477875
0.8725 High Similarity NPC58942
0.8725 High Similarity NPC477876
0.8725 High Similarity NPC260149
0.8716 High Similarity NPC62696
0.8716 High Similarity NPC293038
0.8716 High Similarity NPC49451
0.8713 High Similarity NPC307282
0.8713 High Similarity NPC305464
0.8713 High Similarity NPC19376
0.8713 High Similarity NPC25848
0.87 High Similarity NPC74751
0.87 High Similarity NPC296164
0.8679 High Similarity NPC144854
0.8679 High Similarity NPC3316
0.8667 High Similarity NPC65523
0.8641 High Similarity NPC254567
0.8641 High Similarity NPC476195
0.8641 High Similarity NPC474571
0.8636 High Similarity NPC473798
0.8636 High Similarity NPC110861
0.8627 High Similarity NPC26413
0.8627 High Similarity NPC43686
0.8624 High Similarity NPC116794
0.8614 High Similarity NPC139570
0.8611 High Similarity NPC476885
0.8611 High Similarity NPC102914
0.8611 High Similarity NPC75747
0.8611 High Similarity NPC476882
0.8611 High Similarity NPC68419
0.8611 High Similarity NPC199457
0.8611 High Similarity NPC476883
0.8611 High Similarity NPC108709
0.8611 High Similarity NPC476886
0.8611 High Similarity NPC7870
0.8611 High Similarity NPC476887
0.8611 High Similarity NPC110139
0.8611 High Similarity NPC476880
0.8611 High Similarity NPC476884
0.8611 High Similarity NPC476881
0.86 High Similarity NPC86368
0.86 High Similarity NPC214756
0.86 High Similarity NPC307335
0.86 High Similarity NPC136313
0.86 High Similarity NPC272075
0.86 High Similarity NPC295643
0.86 High Similarity NPC74855
0.8598 High Similarity NPC192813
0.8598 High Similarity NPC277017
0.8598 High Similarity NPC154608
0.8596 High Similarity NPC471965
0.8571 High Similarity NPC478057
0.8571 High Similarity NPC225238
0.8559 High Similarity NPC268954
0.8558 High Similarity NPC235920
0.8558 High Similarity NPC96784
0.8545 High Similarity NPC7921
0.8545 High Similarity NPC271138
0.8545 High Similarity NPC208998
0.8545 High Similarity NPC269315
0.8544 High Similarity NPC475876
0.8532 High Similarity NPC179434
0.8532 High Similarity NPC191763
0.8532 High Similarity NPC201992
0.8532 High Similarity NPC146945
0.8532 High Similarity NPC171888
0.8529 High Similarity NPC204961
0.8529 High Similarity NPC98874
0.8529 High Similarity NPC476327
0.8529 High Similarity NPC73004
0.8529 High Similarity NPC173744
0.8529 High Similarity NPC476318
0.8522 High Similarity NPC471964
0.8522 High Similarity NPC262199
0.8522 High Similarity NPC202666
0.8522 High Similarity NPC14617
0.8522 High Similarity NPC471961
0.8519 High Similarity NPC167383
0.8519 High Similarity NPC57362
0.8519 High Similarity NPC127853
0.8519 High Similarity NPC306746
0.8519 High Similarity NPC204407
0.8519 High Similarity NPC237503
0.8519 High Similarity NPC27814
0.8515 High Similarity NPC88116
0.8515 High Similarity NPC282395
0.8515 High Similarity NPC263548
0.8515 High Similarity NPC231063
0.8515 High Similarity NPC145667
0.8515 High Similarity NPC20235
0.8515 High Similarity NPC159365
0.8515 High Similarity NPC299996
0.8515 High Similarity NPC32407
0.8505 High Similarity NPC473586
0.8505 High Similarity NPC283849
0.85 High Similarity NPC25299
0.85 High Similarity NPC158030
0.85 High Similarity NPC300351
0.85 High Similarity NPC145067
0.85 High Similarity NPC84319
0.85 High Similarity NPC306541
0.85 High Similarity NPC235884
0.85 High Similarity NPC52021
0.85 High Similarity NPC4036
0.85 High Similarity NPC71074
0.85 High Similarity NPC472149
0.85 High Similarity NPC475708
0.85 High Similarity NPC65120
0.85 High Similarity NPC233455
0.8491 Intermediate Similarity NPC301787
0.8491 Intermediate Similarity NPC475036
0.8482 Intermediate Similarity NPC287343
0.8482 Intermediate Similarity NPC97908
0.8482 Intermediate Similarity NPC470854
0.8482 Intermediate Similarity NPC122033
0.8482 Intermediate Similarity NPC309433
0.8482 Intermediate Similarity NPC474654
0.8468 Intermediate Similarity NPC18547
0.8468 Intermediate Similarity NPC474906
0.8455 Intermediate Similarity NPC472002
0.8455 Intermediate Similarity NPC289312
0.8455 Intermediate Similarity NPC139894
0.8455 Intermediate Similarity NPC11252
0.8455 Intermediate Similarity NPC48249
0.8455 Intermediate Similarity NPC37739
0.8455 Intermediate Similarity NPC128925
0.8455 Intermediate Similarity NPC256798
0.8455 Intermediate Similarity NPC474516
0.8455 Intermediate Similarity NPC473383
0.8455 Intermediate Similarity NPC46388
0.8448 Intermediate Similarity NPC247315
0.8448 Intermediate Similarity NPC471963
0.8448 Intermediate Similarity NPC471962
0.8447 Intermediate Similarity NPC247139
0.8447 Intermediate Similarity NPC261935
0.8447 Intermediate Similarity NPC259788
0.8447 Intermediate Similarity NPC255589
0.8447 Intermediate Similarity NPC106112
0.8447 Intermediate Similarity NPC9613
0.844 Intermediate Similarity NPC56713
0.844 Intermediate Similarity NPC29069
0.844 Intermediate Similarity NPC474589
0.844 Intermediate Similarity NPC127056
0.844 Intermediate Similarity NPC59804
0.844 Intermediate Similarity NPC279554
0.844 Intermediate Similarity NPC164194
0.844 Intermediate Similarity NPC274507
0.844 Intermediate Similarity NPC136877
0.844 Intermediate Similarity NPC220984
0.844 Intermediate Similarity NPC174679
0.844 Intermediate Similarity NPC90856
0.844 Intermediate Similarity NPC270667
0.844 Intermediate Similarity NPC475296
0.8431 Intermediate Similarity NPC96916
0.8431 Intermediate Similarity NPC148523
0.8431 Intermediate Similarity NPC473240
0.8426 Intermediate Similarity NPC476123
0.8426 Intermediate Similarity NPC28198
0.8426 Intermediate Similarity NPC284807
0.8426 Intermediate Similarity NPC177246
0.8426 Intermediate Similarity NPC475263
0.8426 Intermediate Similarity NPC94942
0.8416 Intermediate Similarity NPC275809
0.8411 Intermediate Similarity NPC222833
0.8411 Intermediate Similarity NPC88349
0.8407 Intermediate Similarity NPC286347
0.8407 Intermediate Similarity NPC17772
0.8407 Intermediate Similarity NPC251310
0.84 Intermediate Similarity NPC113989
0.84 Intermediate Similarity NPC291028
0.84 Intermediate Similarity NPC49320
0.84 Intermediate Similarity NPC120840
0.8396 Intermediate Similarity NPC264048
0.8396 Intermediate Similarity NPC275583
0.8393 Intermediate Similarity NPC235539
0.8393 Intermediate Similarity NPC207217
0.8393 Intermediate Similarity NPC134869
0.8393 Intermediate Similarity NPC44170

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC310546 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
0.87 High Similarity NPD7748 Approved
0.8627 High Similarity NPD7902 Approved
0.8522 High Similarity NPD8328 Phase 3
0.85 High Similarity NPD7515 Phase 2
0.8333 Intermediate Similarity NPD7900 Approved
0.8333 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.8182 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7807 Intermediate Similarity NPD8297 Approved
0.7768 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7748 Intermediate Similarity NPD6402 Approved
0.7748 Intermediate Similarity NPD5739 Approved
0.7748 Intermediate Similarity NPD7128 Approved
0.7748 Intermediate Similarity NPD6675 Approved
0.7739 Intermediate Similarity NPD4632 Approved
0.7699 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7699 Intermediate Similarity NPD6372 Approved
0.7699 Intermediate Similarity NPD6373 Approved
0.7685 Intermediate Similarity NPD7638 Approved
0.7679 Intermediate Similarity NPD6412 Phase 2
0.7647 Intermediate Similarity NPD6319 Approved
0.7642 Intermediate Similarity NPD7736 Approved
0.7615 Intermediate Similarity NPD7640 Approved
0.7615 Intermediate Similarity NPD7639 Approved
0.7611 Intermediate Similarity NPD6881 Approved
0.7611 Intermediate Similarity NPD6899 Approved
0.7611 Intermediate Similarity NPD7320 Approved
0.7596 Intermediate Similarity NPD5328 Approved
0.7565 Intermediate Similarity NPD6649 Approved
0.7565 Intermediate Similarity NPD8130 Phase 1
0.7565 Intermediate Similarity NPD6650 Approved
0.7542 Intermediate Similarity NPD7115 Discovery
0.7522 Intermediate Similarity NPD5701 Approved
0.7522 Intermediate Similarity NPD5697 Approved
0.748 Intermediate Similarity NPD7507 Approved
0.7478 Intermediate Similarity NPD6883 Approved
0.7478 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7478 Intermediate Similarity NPD7290 Approved
0.7478 Intermediate Similarity NPD7102 Approved
0.7476 Intermediate Similarity NPD3618 Phase 1
0.7453 Intermediate Similarity NPD8035 Phase 2
0.7453 Intermediate Similarity NPD6079 Approved
0.7453 Intermediate Similarity NPD8034 Phase 2
0.744 Intermediate Similarity NPD7319 Approved
0.7434 Intermediate Similarity NPD6008 Approved
0.7419 Intermediate Similarity NPD8293 Discontinued
0.7414 Intermediate Similarity NPD6617 Approved
0.7414 Intermediate Similarity NPD6869 Approved
0.7414 Intermediate Similarity NPD6847 Approved
0.7404 Intermediate Similarity NPD3573 Approved
0.7398 Intermediate Similarity NPD7492 Approved
0.7395 Intermediate Similarity NPD6009 Approved
0.7391 Intermediate Similarity NPD6012 Approved
0.7391 Intermediate Similarity NPD6014 Approved
0.7391 Intermediate Similarity NPD6013 Approved
0.7383 Intermediate Similarity NPD6399 Phase 3
0.7355 Intermediate Similarity NPD6059 Approved
0.7355 Intermediate Similarity NPD6054 Approved
0.735 Intermediate Similarity NPD6882 Approved
0.7339 Intermediate Similarity NPD4697 Phase 3
0.7339 Intermediate Similarity NPD6616 Approved
0.7333 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7317 Intermediate Similarity NPD7604 Phase 2
0.7304 Intermediate Similarity NPD6686 Approved
0.7304 Intermediate Similarity NPD6011 Approved
0.73 Intermediate Similarity NPD7645 Phase 2
0.7295 Intermediate Similarity NPD5983 Phase 2
0.728 Intermediate Similarity NPD7078 Approved
0.7273 Intermediate Similarity NPD6084 Phase 2
0.7273 Intermediate Similarity NPD4755 Approved
0.7273 Intermediate Similarity NPD6083 Phase 2
0.7265 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7236 Intermediate Similarity NPD6370 Approved
0.7217 Intermediate Similarity NPD5954 Clinical (unspecified phase)
0.7212 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7207 Intermediate Similarity NPD4225 Approved
0.72 Intermediate Similarity NPD6336 Discontinued
0.7182 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7182 Intermediate Similarity NPD5221 Approved
0.7182 Intermediate Similarity NPD5222 Approved
0.7179 Intermediate Similarity NPD4634 Approved
0.7154 Intermediate Similarity NPD8378 Approved
0.7154 Intermediate Similarity NPD6015 Approved
0.7154 Intermediate Similarity NPD8380 Approved
0.7154 Intermediate Similarity NPD8335 Approved
0.7154 Intermediate Similarity NPD6016 Approved
0.7154 Intermediate Similarity NPD8379 Approved
0.7154 Intermediate Similarity NPD8296 Approved
0.7143 Intermediate Similarity NPD7521 Approved
0.7143 Intermediate Similarity NPD7334 Approved
0.7143 Intermediate Similarity NPD6684 Approved
0.7143 Intermediate Similarity NPD5285 Approved
0.7143 Intermediate Similarity NPD7146 Approved
0.7143 Intermediate Similarity NPD6409 Approved
0.7143 Intermediate Similarity NPD4700 Approved
0.7143 Intermediate Similarity NPD5286 Approved
0.7143 Intermediate Similarity NPD4696 Approved
0.7143 Intermediate Similarity NPD8133 Approved
0.7143 Intermediate Similarity NPD5330 Approved
0.7131 Intermediate Similarity NPD7516 Approved
0.713 Intermediate Similarity NPD6411 Approved
0.7117 Intermediate Similarity NPD5173 Approved
0.7103 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD5988 Approved
0.7073 Intermediate Similarity NPD8294 Approved
0.7073 Intermediate Similarity NPD8377 Approved
0.7054 Intermediate Similarity NPD5696 Approved
0.7049 Intermediate Similarity NPD7327 Approved
0.7049 Intermediate Similarity NPD7328 Approved
0.7025 Intermediate Similarity NPD6274 Approved
0.7025 Intermediate Similarity NPD6868 Approved
0.7018 Intermediate Similarity NPD5225 Approved
0.7018 Intermediate Similarity NPD5226 Approved
0.7018 Intermediate Similarity NPD4633 Approved
0.7018 Intermediate Similarity NPD7632 Discontinued
0.7018 Intermediate Similarity NPD5224 Approved
0.7018 Intermediate Similarity NPD5211 Phase 2
0.7016 Intermediate Similarity NPD6921 Approved
0.7016 Intermediate Similarity NPD8033 Approved
0.7009 Intermediate Similarity NPD6672 Approved
0.7009 Intermediate Similarity NPD6903 Approved
0.7009 Intermediate Similarity NPD5737 Approved
0.6992 Remote Similarity NPD7100 Approved
0.6992 Remote Similarity NPD7101 Approved
0.6957 Remote Similarity NPD5174 Approved
0.6957 Remote Similarity NPD5175 Approved
0.6952 Remote Similarity NPD3665 Phase 1
0.6952 Remote Similarity NPD3666 Approved
0.6952 Remote Similarity NPD3133 Approved
0.6952 Remote Similarity NPD4786 Approved
0.6944 Remote Similarity NPD6101 Approved
0.6944 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6937 Remote Similarity NPD5695 Phase 3
0.6937 Remote Similarity NPD6356 Clinical (unspecified phase)
0.693 Remote Similarity NPD5223 Approved
0.6923 Remote Similarity NPD3667 Approved
0.6911 Remote Similarity NPD6335 Approved
0.6909 Remote Similarity NPD5779 Approved
0.6909 Remote Similarity NPD4202 Approved
0.6909 Remote Similarity NPD5778 Approved
0.6897 Remote Similarity NPD5141 Approved
0.688 Remote Similarity NPD6908 Approved
0.688 Remote Similarity NPD8517 Approved
0.688 Remote Similarity NPD8516 Approved
0.688 Remote Similarity NPD6909 Approved
0.688 Remote Similarity NPD8515 Approved
0.688 Remote Similarity NPD8513 Phase 3
0.6875 Remote Similarity NPD7732 Phase 3
0.6875 Remote Similarity NPD7614 Phase 1
0.6838 Remote Similarity NPD4768 Approved
0.6838 Remote Similarity NPD4767 Approved
0.6829 Remote Similarity NPD6317 Approved
0.6822 Remote Similarity NPD6033 Approved
0.681 Remote Similarity NPD4754 Approved
0.6789 Remote Similarity NPD4753 Phase 2
0.6783 Remote Similarity NPD5344 Discontinued
0.6774 Remote Similarity NPD6313 Approved
0.6774 Remote Similarity NPD6314 Approved
0.6772 Remote Similarity NPD6067 Discontinued
0.6746 Remote Similarity NPD7503 Approved
0.6746 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6727 Remote Similarity NPD46 Approved
0.6727 Remote Similarity NPD6698 Approved
0.6723 Remote Similarity NPD4730 Approved
0.6723 Remote Similarity NPD4729 Approved
0.6723 Remote Similarity NPD5128 Approved
0.6667 Remote Similarity NPD7983 Approved
0.6667 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6639 Remote Similarity NPD6053 Discontinued
0.6637 Remote Similarity NPD4629 Approved
0.6637 Remote Similarity NPD5210 Approved
0.6636 Remote Similarity NPD6080 Approved
0.6636 Remote Similarity NPD6904 Approved
0.6636 Remote Similarity NPD6673 Approved
0.6612 Remote Similarity NPD5249 Phase 3
0.6612 Remote Similarity NPD5247 Approved
0.6612 Remote Similarity NPD5251 Approved
0.6612 Remote Similarity NPD5250 Approved
0.6612 Remote Similarity NPD5248 Approved
0.661 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6583 Remote Similarity NPD5168 Approved
0.6574 Remote Similarity NPD1694 Approved
0.6571 Remote Similarity NPD4695 Discontinued
0.6557 Remote Similarity NPD5216 Approved
0.6557 Remote Similarity NPD5215 Approved
0.6557 Remote Similarity NPD5217 Approved
0.6549 Remote Similarity NPD6001 Approved
0.6538 Remote Similarity NPD6118 Approved
0.6538 Remote Similarity NPD6115 Approved
0.6538 Remote Similarity NPD6114 Approved
0.6538 Remote Similarity NPD6697 Approved
0.6518 Remote Similarity NPD5281 Approved
0.6518 Remote Similarity NPD5284 Approved
0.6514 Remote Similarity NPD5279 Phase 3
0.6481 Remote Similarity NPD3668 Phase 3
0.6475 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6475 Remote Similarity NPD5169 Approved
0.6475 Remote Similarity NPD5135 Approved
0.6475 Remote Similarity NPD6371 Approved
0.6455 Remote Similarity NPD7524 Approved

Structure

External Identifiers

PubChem CID   21600000
ChEMBL   CHEMBL478808
ZINC  

Physicochemical Properties

Molecular Weight:  514.37
ALogP:  1.5022
MLogP:  4.43
XLogP:  8.039
# Rotatable Bonds:  13
Polar Surface Area:  83.83
# H-Bond Aceptor:  5
# H-Bond Donor:  2
# Rings:  5
# Heavy Atoms:  37

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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