Natural Product: NPC6247

Natural Product ID:  NPC6247
Common Name:   Mulin-12,14-Dien-11-On-20-Oic Acid
IUPAC Name:   (3R,3aS,5aS,10aS,10bS)-5a,8-dimethyl-10-oxo-3-propan-2-yl-2,3,4,5,10a,10b-hexahydro-1H-cyclohepta[g]indene-3a-carboxylic acid
Synonyms:  
Molecular Formula:   C20H28O3
Standard InCHIKey:  DWLMDEDVSJIZSQ-XCVIRLNASA-N
Standard InCHI:  InChI=1S/C20H28O3/c1-12(2)14-5-6-15-17-16(21)11-13(3)7-8-19(17,4)9-10-20(14,15)18(22)23/h7-8,11-12,14-15,17H,5-6,9-10H2,1-4H3,(H,22,23)/t14-,15+,17-,19-,20+/m1/s1
Canonical SMILES:  CC1=CC(=O)[C@@H]2[C@@](C=C1)(C)CC[C@]1([C@H]2CC[C@@H]1C(C)C)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
NPO32939 azorella compacta Species Apiaceae Eukaryota PMID[10514324]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT16 Organism Staphylococcus aureus Staphylococcus aureus IZ = 8 mm DrugMatrix in vivo data: Pathology
NPT1531 Organism Enterococcus faecium Enterococcus faecium IZ = 8 mm 26860736
NPT16 Organism Staphylococcus aureus Staphylococcus aureus IZ = 8 mm PubChem BioAssay data set
NPT19 Organism Escherichia coli Escherichia coli IZ = 8 mm 19685913

  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 NPC6247 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
0.939 High Similarity NPC142649
0.8675 High Similarity NPC477372
0.8488 Intermediate Similarity NPC29447
0.8471 Intermediate Similarity NPC69279
0.8471 Intermediate Similarity NPC83569
0.8471 Intermediate Similarity NPC102197
0.8434 Intermediate Similarity NPC477371
0.8353 Intermediate Similarity NPC302661
0.8353 Intermediate Similarity NPC238991
0.8353 Intermediate Similarity NPC320514
0.8333 Intermediate Similarity NPC26139
0.8333 Intermediate Similarity NPC204341
0.8276 Intermediate Similarity NPC473038
0.8276 Intermediate Similarity NPC94531
0.8276 Intermediate Similarity NPC123319
0.8276 Intermediate Similarity NPC311702
0.8235 Intermediate Similarity NPC147066
0.8235 Intermediate Similarity NPC201912
0.8235 Intermediate Similarity NPC38350
0.8193 Intermediate Similarity NPC74685
0.8152 Intermediate Similarity NPC56525
0.8148 Intermediate Similarity NPC321017
0.814 Intermediate Similarity NPC260956
0.814 Intermediate Similarity NPC133391
0.8132 Intermediate Similarity NPC473986
0.8132 Intermediate Similarity NPC474018
0.8111 Intermediate Similarity NPC262043
0.809 Intermediate Similarity NPC136548
0.809 Intermediate Similarity NPC136948
0.8072 Intermediate Similarity NPC180886
0.8068 Intermediate Similarity NPC11711
0.8065 Intermediate Similarity NPC171395
0.8049 Intermediate Similarity NPC3753
0.8049 Intermediate Similarity NPC237591
0.8046 Intermediate Similarity NPC168188
0.8046 Intermediate Similarity NPC470015
0.8046 Intermediate Similarity NPC477373
0.8022 Intermediate Similarity NPC129913
0.8 Intermediate Similarity NPC158846
0.8 Intermediate Similarity NPC274996
0.8 Intermediate Similarity NPC196827
0.7976 Intermediate Similarity NPC165711
0.7955 Intermediate Similarity NPC209882
0.7955 Intermediate Similarity NPC164577
0.7952 Intermediate Similarity NPC476844
0.7935 Intermediate Similarity NPC19114
0.7931 Intermediate Similarity NPC469799
0.7931 Intermediate Similarity NPC469806
0.7931 Intermediate Similarity NPC193347
0.7927 Intermediate Similarity NPC177826
0.7889 Intermediate Similarity NPC141292
0.7889 Intermediate Similarity NPC236618
0.7882 Intermediate Similarity NPC74410
0.7872 Intermediate Similarity NPC88310
0.7865 Intermediate Similarity NPC469948
0.7865 Intermediate Similarity NPC269638
0.7857 Intermediate Similarity NPC309399
0.7841 Intermediate Similarity NPC97913
0.7841 Intermediate Similarity NPC167103
0.7841 Intermediate Similarity NPC3856
0.7841 Intermediate Similarity NPC477852
0.7841 Intermediate Similarity NPC65350
0.7841 Intermediate Similarity NPC279639
0.7841 Intermediate Similarity NPC310470
0.7831 Intermediate Similarity NPC301065
0.7816 Intermediate Similarity NPC278459
0.7816 Intermediate Similarity NPC471898
0.7802 Intermediate Similarity NPC117122
0.7802 Intermediate Similarity NPC292491
0.7802 Intermediate Similarity NPC310752
0.7791 Intermediate Similarity NPC215843
0.7789 Intermediate Similarity NPC472941
0.7789 Intermediate Similarity NPC471153
0.7789 Intermediate Similarity NPC250757
0.7789 Intermediate Similarity NPC456
0.7789 Intermediate Similarity NPC301534
0.7778 Intermediate Similarity NPC472869
0.7778 Intermediate Similarity NPC186975
0.7766 Intermediate Similarity NPC124207
0.7765 Intermediate Similarity NPC475932
0.7765 Intermediate Similarity NPC212661
0.7765 Intermediate Similarity NPC97377
0.7765 Intermediate Similarity NPC471035
0.7753 Intermediate Similarity NPC87552
0.7753 Intermediate Similarity NPC472864
0.7753 Intermediate Similarity NPC85774
0.7753 Intermediate Similarity NPC473246
0.7753 Intermediate Similarity NPC472865
0.7753 Intermediate Similarity NPC144258
0.7753 Intermediate Similarity NPC165064
0.7753 Intermediate Similarity NPC19849
0.7753 Intermediate Similarity NPC214043
0.7753 Intermediate Similarity NPC320801
0.7753 Intermediate Similarity NPC237712
0.775 Intermediate Similarity NPC60120
0.7738 Intermediate Similarity NPC192540
0.7738 Intermediate Similarity NPC279666
0.7732 Intermediate Similarity NPC51370
0.7732 Intermediate Similarity NPC287833
0.7727 Intermediate Similarity NPC100297
0.7727 Intermediate Similarity NPC477269
0.7727 Intermediate Similarity NPC129080
0.7727 Intermediate Similarity NPC477271
0.7727 Intermediate Similarity NPC296367
0.7727 Intermediate Similarity NPC469804
0.7727 Intermediate Similarity NPC477270
0.7727 Intermediate Similarity NPC469805
0.7717 Intermediate Similarity NPC118011
0.7717 Intermediate Similarity NPC84271
0.7717 Intermediate Similarity NPC77168
0.7717 Intermediate Similarity NPC36668
0.7717 Intermediate Similarity NPC102414
0.7717 Intermediate Similarity NPC66344
0.7708 Intermediate Similarity NPC43747
0.7708 Intermediate Similarity NPC202705
0.7701 Intermediate Similarity NPC469798
0.7701 Intermediate Similarity NPC469797
0.7701 Intermediate Similarity NPC164218
0.7692 Intermediate Similarity NPC476293
0.7692 Intermediate Similarity NPC93778
0.7692 Intermediate Similarity NPC476409
0.7692 Intermediate Similarity NPC128644
0.7692 Intermediate Similarity NPC96496
0.7692 Intermediate Similarity NPC58063
0.7674 Intermediate Similarity NPC189485
0.7674 Intermediate Similarity NPC275494
0.7674 Intermediate Similarity NPC169095
0.7674 Intermediate Similarity NPC471409
0.7674 Intermediate Similarity NPC179028
0.7667 Intermediate Similarity NPC474537
0.7667 Intermediate Similarity NPC8571
0.766 Intermediate Similarity NPC152897
0.766 Intermediate Similarity NPC66429
0.7647 Intermediate Similarity NPC69143
0.7647 Intermediate Similarity NPC20466
0.764 Intermediate Similarity NPC70834
0.764 Intermediate Similarity NPC271784
0.764 Intermediate Similarity NPC470165
0.7634 Intermediate Similarity NPC475965
0.7634 Intermediate Similarity NPC474842
0.7634 Intermediate Similarity NPC472866
0.7634 Intermediate Similarity NPC46281
0.7629 Intermediate Similarity NPC166745
0.7629 Intermediate Similarity NPC57079
0.7629 Intermediate Similarity NPC471717
0.7629 Intermediate Similarity NPC108368
0.7629 Intermediate Similarity NPC235464
0.7629 Intermediate Similarity NPC114274
0.7619 Intermediate Similarity NPC476046
0.7619 Intermediate Similarity NPC103958
0.7619 Intermediate Similarity NPC161923
0.7619 Intermediate Similarity NPC251970
0.7619 Intermediate Similarity NPC283908
0.7619 Intermediate Similarity NPC183503
0.7619 Intermediate Similarity NPC241854
0.7614 Intermediate Similarity NPC90055
0.7614 Intermediate Similarity NPC121984
0.7614 Intermediate Similarity NPC189237
0.7614 Intermediate Similarity NPC136150
0.7614 Intermediate Similarity NPC142244
0.7614 Intermediate Similarity NPC225515
0.7609 Intermediate Similarity NPC472870
0.7609 Intermediate Similarity NPC328539
0.7609 Intermediate Similarity NPC72397
0.7604 Intermediate Similarity NPC9812
0.7604 Intermediate Similarity NPC473164
0.759 Intermediate Similarity NPC160817
0.759 Intermediate Similarity NPC288667
0.7586 Intermediate Similarity NPC229204
0.7586 Intermediate Similarity NPC28319
0.7586 Intermediate Similarity NPC192744
0.7582 Intermediate Similarity NPC155011
0.7582 Intermediate Similarity NPC31564
0.7582 Intermediate Similarity NPC118648
0.7582 Intermediate Similarity NPC145879
0.7582 Intermediate Similarity NPC327115
0.7582 Intermediate Similarity NPC222613
0.7582 Intermediate Similarity NPC475022
0.7582 Intermediate Similarity NPC474778
0.7582 Intermediate Similarity NPC474732
0.7582 Intermediate Similarity NPC474733
0.7579 Intermediate Similarity NPC166906
0.7558 Intermediate Similarity NPC472300
0.7558 Intermediate Similarity NPC66105
0.7558 Intermediate Similarity NPC61952
0.7556 Intermediate Similarity NPC96095
0.7556 Intermediate Similarity NPC248758
0.7556 Intermediate Similarity NPC476038
0.7556 Intermediate Similarity NPC161423
0.7556 Intermediate Similarity NPC329043
0.7556 Intermediate Similarity NPC227064
0.7556 Intermediate Similarity NPC194937
0.7556 Intermediate Similarity NPC321187
0.7556 Intermediate Similarity NPC58841
0.7553 Intermediate Similarity NPC218301
0.7553 Intermediate Similarity NPC230064
0.7551 Intermediate Similarity NPC266955
0.7551 Intermediate Similarity NPC35751
0.7529 Intermediate Similarity NPC201027
0.7529 Intermediate Similarity NPC476795

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC6247 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
0.8333 Intermediate Similarity NPD5281 Approved
0.8333 Intermediate Similarity NPD5284 Approved
0.7978 Intermediate Similarity NPD5280 Approved
0.7978 Intermediate Similarity NPD4694 Approved
0.7931 Intermediate Similarity NPD4221 Approved
0.7931 Intermediate Similarity NPD4223 Phase 3
0.7826 Intermediate Similarity NPD5207 Approved
0.7778 Intermediate Similarity NPD5690 Phase 2
0.7778 Intermediate Similarity NPD5279 Phase 3
0.7753 Intermediate Similarity NPD4197 Approved
0.7742 Intermediate Similarity NPD5694 Approved
0.7667 Intermediate Similarity NPD5329 Approved
0.7634 Intermediate Similarity NPD5692 Phase 3
0.7629 Intermediate Similarity NPD5696 Approved
0.7619 Intermediate Similarity NPD4687 Approved
0.7582 Intermediate Similarity NPD4689 Approved
0.7582 Intermediate Similarity NPD5205 Approved
0.7582 Intermediate Similarity NPD4693 Phase 3
0.7582 Intermediate Similarity NPD4690 Approved
0.7582 Intermediate Similarity NPD4138 Approved
0.7582 Intermediate Similarity NPD4688 Approved
0.7556 Intermediate Similarity NPD3665 Phase 1
0.7556 Intermediate Similarity NPD3666 Approved
0.7556 Intermediate Similarity NPD3133 Approved
0.7553 Intermediate Similarity NPD6050 Approved
0.7553 Intermediate Similarity NPD6079 Approved
0.7527 Intermediate Similarity NPD5328 Approved
0.75 Intermediate Similarity NPD4629 Approved
0.75 Intermediate Similarity NPD5695 Phase 3
0.75 Intermediate Similarity NPD5210 Approved
0.7471 Intermediate Similarity NPD3617 Approved
0.7447 Intermediate Similarity NPD4096 Approved
0.7419 Intermediate Similarity NPD5208 Approved
0.7419 Intermediate Similarity NPD6672 Approved
0.7419 Intermediate Similarity NPD5737 Approved
0.7419 Intermediate Similarity NPD4518 Approved
0.7412 Intermediate Similarity NPD5733 Approved
0.7412 Intermediate Similarity NPD4058 Approved
0.7391 Intermediate Similarity NPD6684 Approved
0.7391 Intermediate Similarity NPD5330 Approved
0.7391 Intermediate Similarity NPD7146 Approved
0.7391 Intermediate Similarity NPD6409 Approved
0.7391 Intermediate Similarity NPD7334 Approved
0.7391 Intermediate Similarity NPD3618 Phase 1
0.7391 Intermediate Similarity NPD7521 Approved
0.7386 Intermediate Similarity NPD4195 Approved
0.7381 Intermediate Similarity NPD5276 Approved
0.7363 Intermediate Similarity NPD4786 Approved
0.7347 Intermediate Similarity NPD6083 Phase 2
0.7347 Intermediate Similarity NPD6084 Phase 2
0.734 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.734 Intermediate Similarity NPD6080 Approved
0.734 Intermediate Similarity NPD6904 Approved
0.734 Intermediate Similarity NPD6673 Approved
0.734 Intermediate Similarity NPD4753 Phase 2
0.7333 Intermediate Similarity NPD3667 Approved
0.7292 Intermediate Similarity NPD6399 Phase 3
0.7292 Intermediate Similarity NPD5133 Approved
0.7262 Intermediate Similarity NPD4747 Approved
0.7245 Intermediate Similarity NPD5222 Approved
0.7245 Intermediate Similarity NPD5221 Approved
0.7245 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7234 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7234 Intermediate Similarity NPD6903 Approved
0.7204 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7204 Intermediate Similarity NPD6098 Approved
0.7204 Intermediate Similarity NPD4623 Approved
0.7204 Intermediate Similarity NPD4519 Discontinued
0.72 Intermediate Similarity NPD6404 Discontinued
0.7188 Intermediate Similarity NPD5693 Phase 1
0.7172 Intermediate Similarity NPD5173 Approved
0.7143 Intermediate Similarity NPD4137 Phase 3
0.7143 Intermediate Similarity NPD5654 Approved
0.7128 Intermediate Similarity NPD3573 Approved
0.7115 Intermediate Similarity NPD5697 Approved
0.7113 Intermediate Similarity NPD4202 Approved
0.7111 Intermediate Similarity NPD4695 Discontinued
0.7079 Intermediate Similarity NPD5784 Clinical (unspecified phase)
0.7071 Intermediate Similarity NPD7614 Phase 1
0.7071 Intermediate Similarity NPD4697 Phase 3
0.7059 Intermediate Similarity NPD5091 Approved
0.7059 Intermediate Similarity NPD4691 Approved
0.7048 Intermediate Similarity NPD6881 Approved
0.7048 Intermediate Similarity NPD6011 Approved
0.7048 Intermediate Similarity NPD6899 Approved
0.7041 Intermediate Similarity NPD6001 Approved
0.7033 Intermediate Similarity NPD4139 Approved
0.7033 Intermediate Similarity NPD4692 Approved
0.703 Intermediate Similarity NPD5286 Approved
0.703 Intermediate Similarity NPD4696 Approved
0.703 Intermediate Similarity NPD5285 Approved
0.7019 Intermediate Similarity NPD7128 Approved
0.7019 Intermediate Similarity NPD5739 Approved
0.7019 Intermediate Similarity NPD6675 Approved
0.7019 Intermediate Similarity NPD6402 Approved
0.701 Intermediate Similarity NPD7515 Phase 2
0.7 Intermediate Similarity NPD5959 Approved
0.7 Intermediate Similarity NPD4755 Approved
0.6981 Remote Similarity NPD6012 Approved
0.6981 Remote Similarity NPD6014 Approved
0.6981 Remote Similarity NPD6013 Approved
0.6977 Remote Similarity NPD6081 Approved
0.697 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6961 Remote Similarity NPD5223 Approved
0.6952 Remote Similarity NPD5701 Approved
0.6916 Remote Similarity NPD6883 Approved
0.6916 Remote Similarity NPD7290 Approved
0.6916 Remote Similarity NPD7102 Approved
0.6915 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6893 Remote Similarity NPD5211 Phase 2
0.6893 Remote Similarity NPD5226 Approved
0.6893 Remote Similarity NPD5225 Approved
0.6893 Remote Similarity NPD5224 Approved
0.6893 Remote Similarity NPD4633 Approved
0.6887 Remote Similarity NPD7320 Approved
0.6882 Remote Similarity NPD4788 Approved
0.6869 Remote Similarity NPD7748 Approved
0.6863 Remote Similarity NPD4700 Approved
0.6852 Remote Similarity NPD8130 Phase 1
0.6852 Remote Similarity NPD6650 Approved
0.6852 Remote Similarity NPD6617 Approved
0.6852 Remote Similarity NPD6869 Approved
0.6852 Remote Similarity NPD6649 Approved
0.6852 Remote Similarity NPD6847 Approved
0.6827 Remote Similarity NPD5174 Approved
0.6827 Remote Similarity NPD5175 Approved
0.6822 Remote Similarity NPD6373 Approved
0.6822 Remote Similarity NPD6372 Approved
0.6809 Remote Similarity NPD3668 Phase 3
0.6792 Remote Similarity NPD6614 Approved
0.6789 Remote Similarity NPD6882 Approved
0.6789 Remote Similarity NPD8297 Approved
0.6786 Remote Similarity NPD4224 Phase 2
0.6786 Remote Similarity NPD7331 Phase 2
0.6774 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6762 Remote Similarity NPD5141 Approved
0.6739 Remote Similarity NPD5368 Approved
0.6727 Remote Similarity NPD4632 Approved
0.6702 Remote Similarity NPD3527 Clinical (unspecified phase)
0.6697 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4754 Approved
0.6667 Remote Similarity NPD6411 Approved
0.6667 Remote Similarity NPD7902 Approved
0.6667 Remote Similarity NPD7341 Phase 2
0.6629 Remote Similarity NPD6924 Approved
0.6629 Remote Similarity NPD4784 Approved
0.6629 Remote Similarity NPD6926 Approved
0.6629 Remote Similarity NPD4785 Approved
0.6628 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6607 Remote Similarity NPD6868 Approved
0.6602 Remote Similarity NPD7638 Approved
0.6596 Remote Similarity NPD6435 Approved
0.6591 Remote Similarity NPD4243 Approved
0.6574 Remote Similarity NPD5168 Approved
0.6574 Remote Similarity NPD4730 Approved
0.6574 Remote Similarity NPD4729 Approved
0.6569 Remote Similarity NPD7732 Phase 3
0.6566 Remote Similarity NPD5785 Approved
0.6562 Remote Similarity NPD1694 Approved
0.6562 Remote Similarity NPD5363 Approved
0.6549 Remote Similarity NPD6317 Approved
0.6549 Remote Similarity NPD6009 Approved
0.6542 Remote Similarity NPD4767 Approved
0.6542 Remote Similarity NPD6008 Approved
0.6542 Remote Similarity NPD4768 Approved
0.6538 Remote Similarity NPD7640 Approved
0.6538 Remote Similarity NPD7639 Approved
0.6526 Remote Similarity NPD5362 Discontinued
0.6509 Remote Similarity NPD6052 Approved
0.65 Remote Similarity NPD8034 Phase 2
0.65 Remote Similarity NPD7637 Suspended
0.65 Remote Similarity NPD8035 Phase 2
0.6491 Remote Similarity NPD6335 Approved
0.6491 Remote Similarity NPD6313 Approved
0.6491 Remote Similarity NPD6314 Approved
0.6489 Remote Similarity NPD5369 Approved
0.6484 Remote Similarity NPD6933 Approved
0.6477 Remote Similarity NPD7144 Approved
0.6477 Remote Similarity NPD7143 Approved
0.6471 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6471 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6465 Remote Similarity NPD6101 Approved
0.6465 Remote Similarity NPD5764 Clinical (unspecified phase)
0.646 Remote Similarity NPD6274 Approved
0.6455 Remote Similarity NPD5247 Approved
0.6455 Remote Similarity NPD5248 Approved
0.6455 Remote Similarity NPD5135 Approved
0.6455 Remote Similarity NPD5249 Phase 3
0.6455 Remote Similarity NPD5250 Approved
0.6455 Remote Similarity NPD5251 Approved
0.6455 Remote Similarity NPD4634 Approved
0.6455 Remote Similarity NPD5169 Approved
0.6455 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6435 Remote Similarity NPD7100 Approved
0.6435 Remote Similarity NPD7101 Approved
0.6422 Remote Similarity NPD5128 Approved
0.6421 Remote Similarity NPD4270 Approved
0.6421 Remote Similarity NPD4269 Approved
0.6404 Remote Similarity NPD7152 Approved
0.6404 Remote Similarity NPD7115 Discovery

Structure

External Identifiers

PubChem CID   21668789
ChEMBL   CHEMBL480080
ZINC  

Physicochemical Properties

Molecular Weight:  316.20
ALogP:  1.6697
MLogP:  3.33
XLogP:  4.483
# Rotatable Bonds:  7
Polar Surface Area:  54.37
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  23

Download Data

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