Natural Product: NPC70834

Natural Product ID:  NPC70834
Common Name:   3-Oxolean-9(11),12-Diene-30-Oic Acid
IUPAC Name:   (2S,4aS,6aR,6bS,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,14b-decahydro-1H-picene-2-carboxylic acid
Synonyms:  
Molecular Formula:   C30H44O3
Standard InCHIKey:  HDWVISPHUGFDMW-IITIDZKMSA-N
Standard InCHI:  InChI=1S/C30H44O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8-9,20-21H,10-18H2,1-7H3,(H,32,33)/t20-,21-,26+,27-,28-,29+,30+/m0/s1
Canonical SMILES:  OC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(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
NPO13817 Maytenus undata Species Celastraceae Eukaryota PMID[10843569]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 50 ug/ml 26394152
NPT2 Others Unspecified IC50 > 100000 nM 18598080
NPT113 Cell Line RAW264.7 Mus musculus Inhibition = 7.36 % 17228866
NPT2 Others Unspecified IC50 > 100000 nM 17970595
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 50 ug/ml PubChem BioAssay data set
NPT113 Cell Line RAW264.7 Mus musculus IC50 > 50000 nM 18052029
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC = 6.25 ug/ml 13678412

  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 NPC70834 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
0.974 High Similarity NPC267691
0.974 High Similarity NPC263272
0.974 High Similarity NPC274050
0.974 High Similarity NPC162632
0.9615 High Similarity NPC69101
0.9615 High Similarity NPC251779
0.9487 High Similarity NPC142244
0.9481 High Similarity NPC16394
0.9375 High Similarity NPC96095
0.9241 High Similarity NPC471898
0.9231 High Similarity NPC231431
0.9221 High Similarity NPC471899
0.9221 High Similarity NPC107039
0.9221 High Similarity NPC471897
0.9114 High Similarity NPC37038
0.9114 High Similarity NPC267517
0.9103 High Similarity NPC110094
0.9103 High Similarity NPC260385
0.9103 High Similarity NPC280654
0.9091 High Similarity NPC89294
0.9048 High Similarity NPC161751
0.9048 High Similarity NPC95246
0.9048 High Similarity NPC474972
0.9036 High Similarity NPC158141
0.9036 High Similarity NPC173089
0.9024 High Similarity NPC474537
0.9012 High Similarity NPC200752
0.9 High Similarity NPC3915
0.8987 High Similarity NPC199595
0.8929 High Similarity NPC474474
0.8929 High Similarity NPC1753
0.8929 High Similarity NPC474511
0.8889 High Similarity NPC310989
0.8875 High Similarity NPC104545
0.8846 High Similarity NPC309399
0.8824 High Similarity NPC474686
0.8824 High Similarity NPC474700
0.8824 High Similarity NPC281524
0.8824 High Similarity NPC112454
0.881 High Similarity NPC130577
0.881 High Similarity NPC68160
0.881 High Similarity NPC142415
0.881 High Similarity NPC51700
0.881 High Similarity NPC18064
0.881 High Similarity NPC88716
0.881 High Similarity NPC307426
0.881 High Similarity NPC102683
0.881 High Similarity NPC98442
0.881 High Similarity NPC293564
0.881 High Similarity NPC242468
0.881 High Similarity NPC171203
0.878 High Similarity NPC69279
0.878 High Similarity NPC83569
0.8765 High Similarity NPC278459
0.8765 High Similarity NPC221647
0.8765 High Similarity NPC147066
0.8736 High Similarity NPC263780
0.8734 High Similarity NPC165711
0.8721 High Similarity NPC193750
0.8721 High Similarity NPC291028
0.8721 High Similarity NPC46441
0.8721 High Similarity NPC198818
0.8718 High Similarity NPC279666
0.8718 High Similarity NPC476844
0.8718 High Similarity NPC192540
0.8706 High Similarity NPC52169
0.8706 High Similarity NPC470629
0.8706 High Similarity NPC246708
0.8706 High Similarity NPC290690
0.8706 High Similarity NPC40552
0.8706 High Similarity NPC182797
0.8706 High Similarity NPC17733
0.8706 High Similarity NPC473242
0.8706 High Similarity NPC181225
0.8706 High Similarity NPC474512
0.8701 High Similarity NPC36310
0.869 High Similarity NPC72638
0.8675 High Similarity NPC312660
0.8675 High Similarity NPC156981
0.8675 High Similarity NPC180834
0.8642 High Similarity NPC477057
0.8621 High Similarity NPC65120
0.8621 High Similarity NPC38754
0.8621 High Similarity NPC474525
0.8621 High Similarity NPC158030
0.8621 High Similarity NPC4036
0.8621 High Similarity NPC174167
0.8621 High Similarity NPC470036
0.8621 High Similarity NPC6255
0.8621 High Similarity NPC105189
0.8621 High Similarity NPC233455
0.8621 High Similarity NPC301244
0.8621 High Similarity NPC145067
0.8621 High Similarity NPC471588
0.8608 High Similarity NPC69143
0.8605 High Similarity NPC130520
0.8605 High Similarity NPC121798
0.8605 High Similarity NPC290972
0.8605 High Similarity NPC263393
0.8605 High Similarity NPC225585
0.8605 High Similarity NPC127689
0.8605 High Similarity NPC470588
0.8605 High Similarity NPC274330
0.8605 High Similarity NPC270768
0.8605 High Similarity NPC59263
0.8605 High Similarity NPC234346
0.8605 High Similarity NPC143232
0.8605 High Similarity NPC25906
0.8605 High Similarity NPC198664
0.8605 High Similarity NPC64872
0.8605 High Similarity NPC293048
0.8605 High Similarity NPC61543
0.859 High Similarity NPC103958
0.859 High Similarity NPC161923
0.859 High Similarity NPC3753
0.859 High Similarity NPC241854
0.859 High Similarity NPC301065
0.859 High Similarity NPC237591
0.859 High Similarity NPC183503
0.859 High Similarity NPC251970
0.859 High Similarity NPC283908
0.859 High Similarity NPC476046
0.859 High Similarity NPC255168
0.8588 High Similarity NPC71507
0.8571 High Similarity NPC133954
0.8571 High Similarity NPC274724
0.8571 High Similarity NPC160817
0.8554 High Similarity NPC102197
0.8554 High Similarity NPC53733
0.8537 High Similarity NPC38350
0.8537 High Similarity NPC201912
0.8523 High Similarity NPC118490
0.8523 High Similarity NPC214756
0.8523 High Similarity NPC272075
0.8523 High Similarity NPC169343
0.8523 High Similarity NPC295643
0.8519 High Similarity NPC192744
0.8519 High Similarity NPC477371
0.8506 High Similarity NPC18872
0.8506 High Similarity NPC210037
0.8506 High Similarity NPC290614
0.8506 High Similarity NPC113989
0.8506 High Similarity NPC477872
0.8506 High Similarity NPC227467
0.8506 High Similarity NPC7260
0.8506 High Similarity NPC126369
0.8506 High Similarity NPC470589
0.8506 High Similarity NPC86372
0.8506 High Similarity NPC130278
0.8506 High Similarity NPC120968
0.8506 High Similarity NPC474728
0.8506 High Similarity NPC111110
0.8506 High Similarity NPC273621
0.8506 High Similarity NPC120840
0.8506 High Similarity NPC172361
0.8471 Intermediate Similarity NPC324063
0.8471 Intermediate Similarity NPC213412
0.8471 Intermediate Similarity NPC74363
0.8471 Intermediate Similarity NPC475862
0.8452 Intermediate Similarity NPC477289
0.8434 Intermediate Similarity NPC260956
0.8434 Intermediate Similarity NPC320514
0.8427 Intermediate Similarity NPC80365
0.8427 Intermediate Similarity NPC474529
0.8427 Intermediate Similarity NPC148964
0.8427 Intermediate Similarity NPC74751
0.8415 Intermediate Similarity NPC18955
0.8409 Intermediate Similarity NPC966
0.8409 Intermediate Similarity NPC282616
0.8409 Intermediate Similarity NPC288833
0.8409 Intermediate Similarity NPC84319
0.8409 Intermediate Similarity NPC60755
0.8409 Intermediate Similarity NPC25299
0.8409 Intermediate Similarity NPC52021
0.8409 Intermediate Similarity NPC71074
0.8409 Intermediate Similarity NPC306541
0.8409 Intermediate Similarity NPC300351
0.8409 Intermediate Similarity NPC77099
0.8409 Intermediate Similarity NPC187722
0.8409 Intermediate Similarity NPC235884
0.8409 Intermediate Similarity NPC228784
0.8409 Intermediate Similarity NPC155120
0.8409 Intermediate Similarity NPC470590
0.8409 Intermediate Similarity NPC472149
0.8409 Intermediate Similarity NPC324341
0.8409 Intermediate Similarity NPC285184
0.8395 Intermediate Similarity NPC179028
0.8395 Intermediate Similarity NPC321514
0.8391 Intermediate Similarity NPC475049
0.8391 Intermediate Similarity NPC477973
0.8391 Intermediate Similarity NPC30522
0.8375 Intermediate Similarity NPC899
0.8375 Intermediate Similarity NPC180886
0.8372 Intermediate Similarity NPC73064
0.8353 Intermediate Similarity NPC469993
0.8353 Intermediate Similarity NPC29447
0.8333 Intermediate Similarity NPC148523
0.8333 Intermediate Similarity NPC777
0.8333 Intermediate Similarity NPC139570
0.8315 Intermediate Similarity NPC474436

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC70834 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
0.8824 High Similarity NPD7285 Clinical (unspecified phase)
0.8621 High Similarity NPD7515 Phase 2
0.8427 Intermediate Similarity NPD7748 Approved
0.8152 Intermediate Similarity NPD7902 Approved
0.7865 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7849 Intermediate Similarity NPD7614 Phase 1
0.7826 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7826 Intermediate Similarity NPD7900 Approved
0.7816 Intermediate Similarity NPD4786 Approved
0.7802 Intermediate Similarity NPD5281 Approved
0.7802 Intermediate Similarity NPD5284 Approved
0.7791 Intermediate Similarity NPD3667 Approved
0.7791 Intermediate Similarity NPD4221 Approved
0.7791 Intermediate Similarity NPD4223 Phase 3
0.7765 Intermediate Similarity NPD4695 Discontinued
0.7727 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7727 Intermediate Similarity NPD5329 Approved
0.7717 Intermediate Similarity NPD6399 Phase 3
0.764 Intermediate Similarity NPD7334 Approved
0.764 Intermediate Similarity NPD4694 Approved
0.764 Intermediate Similarity NPD6409 Approved
0.764 Intermediate Similarity NPD5330 Approved
0.764 Intermediate Similarity NPD7146 Approved
0.764 Intermediate Similarity NPD6098 Approved
0.764 Intermediate Similarity NPD6684 Approved
0.764 Intermediate Similarity NPD7521 Approved
0.764 Intermediate Similarity NPD5280 Approved
0.7614 Intermediate Similarity NPD3133 Approved
0.7614 Intermediate Similarity NPD3666 Approved
0.7614 Intermediate Similarity NPD4197 Approved
0.7614 Intermediate Similarity NPD3665 Phase 1
0.7556 Intermediate Similarity NPD3573 Approved
0.7529 Intermediate Similarity NPD3617 Approved
0.7473 Intermediate Similarity NPD5737 Approved
0.7473 Intermediate Similarity NPD6672 Approved
0.7473 Intermediate Similarity NPD6903 Approved
0.7444 Intermediate Similarity NPD3618 Phase 1
0.7444 Intermediate Similarity NPD5279 Phase 3
0.7444 Intermediate Similarity NPD4623 Approved
0.7444 Intermediate Similarity NPD4688 Approved
0.7444 Intermediate Similarity NPD4519 Discontinued
0.7444 Intermediate Similarity NPD4690 Approved
0.7444 Intermediate Similarity NPD5205 Approved
0.7444 Intermediate Similarity NPD4138 Approved
0.7444 Intermediate Similarity NPD4693 Phase 3
0.7444 Intermediate Similarity NPD4689 Approved
0.7442 Intermediate Similarity NPD7645 Phase 2
0.7419 Intermediate Similarity NPD6050 Approved
0.7396 Intermediate Similarity NPD6084 Phase 2
0.7396 Intermediate Similarity NPD6083 Phase 2
0.7391 Intermediate Similarity NPD6673 Approved
0.7391 Intermediate Similarity NPD6904 Approved
0.7391 Intermediate Similarity NPD5328 Approved
0.7391 Intermediate Similarity NPD6080 Approved
0.7312 Intermediate Similarity NPD5692 Phase 3
0.7312 Intermediate Similarity NPD5207 Approved
0.7292 Intermediate Similarity NPD7732 Phase 3
0.7283 Intermediate Similarity NPD5208 Approved
0.7262 Intermediate Similarity NPD5733 Approved
0.7262 Intermediate Similarity NPD4058 Approved
0.7253 Intermediate Similarity NPD5690 Phase 2
0.7253 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.725 Intermediate Similarity NPD4224 Phase 2
0.7234 Intermediate Similarity NPD6079 Approved
0.7234 Intermediate Similarity NPD8035 Phase 2
0.7234 Intermediate Similarity NPD6411 Approved
0.7234 Intermediate Similarity NPD5694 Approved
0.7234 Intermediate Similarity NPD8034 Phase 2
0.7222 Intermediate Similarity NPD3668 Phase 3
0.7204 Intermediate Similarity NPD4753 Phase 2
0.7195 Intermediate Similarity NPD4137 Phase 3
0.7188 Intermediate Similarity NPD5695 Phase 3
0.7143 Intermediate Similarity NPD5696 Approved
0.7128 Intermediate Similarity NPD4096 Approved
0.7111 Intermediate Similarity NPD4788 Approved
0.7108 Intermediate Similarity NPD4691 Approved
0.7108 Intermediate Similarity NPD4747 Approved
0.7079 Intermediate Similarity NPD4139 Approved
0.7079 Intermediate Similarity NPD4692 Approved
0.7073 Intermediate Similarity NPD3621 Clinical (unspecified phase)
0.7071 Intermediate Similarity NPD6404 Discontinued
0.7059 Intermediate Similarity NPD4687 Approved
0.7053 Intermediate Similarity NPD5693 Phase 1
0.7045 Intermediate Similarity NPD4195 Approved
0.7024 Intermediate Similarity NPD4243 Approved
0.7024 Intermediate Similarity NPD5276 Approved
0.7024 Intermediate Similarity NPD6081 Approved
0.7021 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7021 Intermediate Similarity NPD6101 Approved
0.701 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.6979 Remote Similarity NPD5133 Approved
0.6979 Remote Similarity NPD4202 Approved
0.6915 Remote Similarity NPD4518 Approved
0.6907 Remote Similarity NPD6001 Approved
0.6893 Remote Similarity NPD5739 Approved
0.6893 Remote Similarity NPD7128 Approved
0.6893 Remote Similarity NPD6675 Approved
0.6893 Remote Similarity NPD6402 Approved
0.6889 Remote Similarity NPD8028 Phase 2
0.686 Remote Similarity NPD4784 Approved
0.686 Remote Similarity NPD4785 Approved
0.6837 Remote Similarity NPD5654 Approved
0.6837 Remote Similarity NPD4629 Approved
0.6837 Remote Similarity NPD5210 Approved
0.6829 Remote Similarity NPD7331 Phase 2
0.6813 Remote Similarity NPD4752 Clinical (unspecified phase)
0.68 Remote Similarity NPD7638 Approved
0.6782 Remote Similarity NPD7339 Approved
0.6782 Remote Similarity NPD6942 Approved
0.6782 Remote Similarity NPD8039 Approved
0.6768 Remote Similarity NPD4697 Phase 3
0.6768 Remote Similarity NPD5221 Approved
0.6768 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6768 Remote Similarity NPD5222 Approved
0.6762 Remote Similarity NPD7320 Approved
0.6762 Remote Similarity NPD6881 Approved
0.6762 Remote Similarity NPD6899 Approved
0.6733 Remote Similarity NPD7639 Approved
0.6733 Remote Similarity NPD7640 Approved
0.6707 Remote Similarity NPD7341 Phase 2
0.6705 Remote Similarity NPD3701 Clinical (unspecified phase)
0.67 Remote Similarity NPD5959 Approved
0.67 Remote Similarity NPD4755 Approved
0.67 Remote Similarity NPD5173 Approved
0.6698 Remote Similarity NPD6373 Approved
0.6698 Remote Similarity NPD6372 Approved
0.6667 Remote Similarity NPD6924 Approved
0.6667 Remote Similarity NPD5360 Phase 3
0.6667 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6412 Phase 2
0.6667 Remote Similarity NPD6926 Approved
0.6667 Remote Similarity NPD5701 Approved
0.6667 Remote Similarity NPD5697 Approved
0.6667 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6636 Remote Similarity NPD6883 Approved
0.6636 Remote Similarity NPD7102 Approved
0.6636 Remote Similarity NPD7290 Approved
0.6633 Remote Similarity NPD5779 Approved
0.6633 Remote Similarity NPD5778 Approved
0.6606 Remote Similarity NPD6858 Approved
0.6606 Remote Similarity NPD7094 Approved
0.6604 Remote Similarity NPD6011 Approved
0.6593 Remote Similarity NPD7525 Registered
0.6591 Remote Similarity NPD4190 Phase 3
0.6591 Remote Similarity NPD5275 Approved
0.6574 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6574 Remote Similarity NPD6869 Approved
0.6574 Remote Similarity NPD6847 Approved
0.6574 Remote Similarity NPD6649 Approved
0.6574 Remote Similarity NPD8130 Phase 1
0.6574 Remote Similarity NPD6650 Approved
0.6574 Remote Similarity NPD6617 Approved
0.6569 Remote Similarity NPD5285 Approved
0.6569 Remote Similarity NPD5286 Approved
0.6569 Remote Similarity NPD4700 Approved
0.6569 Remote Similarity NPD4696 Approved
0.6556 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6542 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6542 Remote Similarity NPD6013 Approved
0.6542 Remote Similarity NPD6012 Approved
0.6542 Remote Similarity NPD6014 Approved
0.6538 Remote Similarity NPD6052 Approved
0.6522 Remote Similarity NPD8328 Phase 3
0.6517 Remote Similarity NPD6933 Approved
0.6517 Remote Similarity NPD6117 Approved
0.6514 Remote Similarity NPD6882 Approved
0.6514 Remote Similarity NPD8297 Approved
0.6512 Remote Similarity NPD4244 Approved
0.6512 Remote Similarity NPD4245 Approved
0.6512 Remote Similarity NPD4789 Approved
0.6505 Remote Similarity NPD5223 Approved
0.6444 Remote Similarity NPD6116 Phase 1
0.6442 Remote Similarity NPD5225 Approved
0.6442 Remote Similarity NPD5224 Approved
0.6442 Remote Similarity NPD4633 Approved
0.6442 Remote Similarity NPD5091 Approved
0.6442 Remote Similarity NPD5211 Phase 2
0.6442 Remote Similarity NPD5226 Approved
0.6437 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6437 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6437 Remote Similarity NPD5777 Approved
0.6429 Remote Similarity NPD7115 Discovery
0.6421 Remote Similarity NPD1694 Approved
0.6413 Remote Similarity NPD8259 Clinical (unspecified phase)
0.64 Remote Similarity NPD5122 Clinical (unspecified phase)
0.6395 Remote Similarity NPD6922 Approved
0.6395 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6395 Remote Similarity NPD6923 Approved
0.6395 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6395 Remote Similarity NPD3698 Phase 2
0.6383 Remote Similarity NPD3527 Clinical (unspecified phase)
0.6381 Remote Similarity NPD5174 Approved
0.6381 Remote Similarity NPD4754 Approved
0.6381 Remote Similarity NPD5175 Approved
0.6374 Remote Similarity NPD6697 Approved
0.6374 Remote Similarity NPD6115 Approved
0.6374 Remote Similarity NPD6118 Approved
0.6374 Remote Similarity NPD6114 Approved
0.6364 Remote Similarity NPD7637 Suspended
0.6355 Remote Similarity NPD6614 Approved

Structure

External Identifiers

PubChem CID   10527644
ChEMBL   CHEMBL496055
ZINC  

Physicochemical Properties

Molecular Weight:  452.33
ALogP:  3.0402
MLogP:  4.43
XLogP:  7.054
# Rotatable Bonds:  9
Polar Surface Area:  54.37
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  5
# Heavy Atoms:  33

Download Data

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