Natural Product: NPC9613

Natural Product ID:  NPC9613
Common Name:   Myrianthic Acid
IUPAC Name:   (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Synonyms:  
Molecular Formula:   C30H48O6
Standard InCHIKey:  YCOKATFNRPZIIU-MGBZEVKYSA-N
Standard InCHI:  InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,19-,20-,21-,22-,23-,25+,26+,27-,28-,29-,30+/m1/s1
Canonical SMILES:  OC[C@]1(C)[C@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@@H](CC1)C)C(=O)O)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
NPO7372 Rosa laevigata Species Rosaceae Eukaryota PMID[23632365]
NPO25776 Buddleja scordioides Species Scrophulariaceae Eukaryota UNPD*
NPO60 Neoshirakia japonica Species Euphorbiaceae Eukaryota UNPD*
NPO26254 Fagus crenata Species Fagaceae Eukaryota UNPD*
NPO26412 Streptomyces tauricus Species Streptomycetaceae Bacteria UNPD*
NPO4048 Inga longispica Species Oecophoridae Eukaryota UNPD*
NPO791 Laburnum anagyroides Species Fabaceae Eukaryota UNPD*
NPO29709 Rosae laevigatae fructus NA NA NA TCMSP*
NPO28563 Potentillae chinensis herba NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT113 Cell Line RAW264.7 Mus musculus IC50 = 10380 nM 23632365
NPT113 Cell Line RAW264.7 Mus musculus IC50 = 8040 nM 23632365
NPT113 Cell Line RAW264.7 Mus musculus IC50 = 8530 nM 23632365
NPT113 Cell Line RAW264.7 Mus musculus IC50 = 14320 nM 23632365
NPT2 Others Unspecified IC50 = 23200 nM 23632365

  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 NPC9613 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 NPC247139
0.9889 High Similarity NPC73004
0.9889 High Similarity NPC158371
0.9889 High Similarity NPC259733
0.9889 High Similarity NPC207922
0.9889 High Similarity NPC204961
0.9889 High Similarity NPC173744
0.9783 High Similarity NPC35239
0.978 High Similarity NPC259788
0.978 High Similarity NPC255589
0.9778 High Similarity NPC96916
0.9677 High Similarity NPC256247
0.9674 High Similarity NPC271614
0.9674 High Similarity NPC111214
0.9674 High Similarity NPC29765
0.9667 High Similarity NPC263548
0.9667 High Similarity NPC20235
0.9667 High Similarity NPC231063
0.9667 High Similarity NPC145667
0.9667 High Similarity NPC299996
0.9667 High Similarity NPC114159
0.9667 High Similarity NPC191412
0.9667 High Similarity NPC282395
0.9667 High Similarity NPC6818
0.9667 High Similarity NPC32407
0.9667 High Similarity NPC88116
0.9565 High Similarity NPC106112
0.9565 High Similarity NPC261935
0.9565 High Similarity NPC43686
0.956 High Similarity NPC32118
0.9556 High Similarity NPC229281
0.9556 High Similarity NPC158059
0.9556 High Similarity NPC275809
0.9556 High Similarity NPC202728
0.9556 High Similarity NPC118519
0.9468 High Similarity NPC54909
0.9468 High Similarity NPC233012
0.9457 High Similarity NPC201657
0.9457 High Similarity NPC25848
0.9457 High Similarity NPC132824
0.9457 High Similarity NPC19376
0.9457 High Similarity NPC116457
0.9457 High Similarity NPC307282
0.9457 High Similarity NPC305464
0.9444 High Similarity NPC84319
0.9444 High Similarity NPC472149
0.9444 High Similarity NPC25299
0.9444 High Similarity NPC306541
0.9444 High Similarity NPC235884
0.9444 High Similarity NPC187722
0.9444 High Similarity NPC52021
0.9444 High Similarity NPC71074
0.9444 High Similarity NPC300351
0.9355 High Similarity NPC312075
0.9355 High Similarity NPC203343
0.9341 High Similarity NPC136313
0.9341 High Similarity NPC118490
0.9341 High Similarity NPC307335
0.9341 High Similarity NPC74855
0.9341 High Similarity NPC133579
0.9341 High Similarity NPC474806
0.9333 High Similarity NPC49320
0.9333 High Similarity NPC290614
0.9333 High Similarity NPC477872
0.9333 High Similarity NPC7260
0.9333 High Similarity NPC126369
0.9333 High Similarity NPC18872
0.9333 High Similarity NPC273621
0.9333 High Similarity NPC120968
0.9333 High Similarity NPC470589
0.9333 High Similarity NPC130278
0.9333 High Similarity NPC227467
0.9333 High Similarity NPC210037
0.9333 High Similarity NPC111110
0.9255 High Similarity NPC174663
0.9247 High Similarity NPC88847
0.9247 High Similarity NPC62516
0.9247 High Similarity NPC327179
0.9247 High Similarity NPC157113
0.9239 High Similarity NPC87095
0.9231 High Similarity NPC105189
0.9231 High Similarity NPC38754
0.9222 High Similarity NPC225585
0.9222 High Similarity NPC25906
0.9222 High Similarity NPC198664
0.9222 High Similarity NPC290972
0.9222 High Similarity NPC293048
0.9222 High Similarity NPC127689
0.9222 High Similarity NPC64872
0.9222 High Similarity NPC274330
0.9222 High Similarity NPC130520
0.9222 High Similarity NPC143232
0.9222 High Similarity NPC121798
0.9222 High Similarity NPC263393
0.9222 High Similarity NPC61543
0.9222 High Similarity NPC270768
0.9222 High Similarity NPC59263
0.9222 High Similarity NPC234346
0.9175 High Similarity NPC284865
0.9149 High Similarity NPC187933
0.914 High Similarity NPC83693
0.914 High Similarity NPC198245
0.914 High Similarity NPC53565
0.9121 High Similarity NPC291028
0.9121 High Similarity NPC193750
0.9111 High Similarity NPC473242
0.9111 High Similarity NPC52169
0.9111 High Similarity NPC470629
0.9111 High Similarity NPC181225
0.9111 High Similarity NPC290690
0.9111 High Similarity NPC182797
0.9111 High Similarity NPC474512
0.9111 High Similarity NPC17733
0.9062 High Similarity NPC118964
0.9053 High Similarity NPC188833
0.9043 High Similarity NPC230151
0.9043 High Similarity NPC476327
0.9043 High Similarity NPC476318
0.9032 High Similarity NPC148964
0.9032 High Similarity NPC60692
0.9032 High Similarity NPC188102
0.9032 High Similarity NPC159365
0.9022 High Similarity NPC324341
0.9022 High Similarity NPC966
0.9022 High Similarity NPC235704
0.9022 High Similarity NPC288833
0.9022 High Similarity NPC282616
0.9022 High Similarity NPC228784
0.9022 High Similarity NPC155120
0.9011 High Similarity NPC470588
0.9 High Similarity NPC171203
0.9 High Similarity NPC18064
0.9 High Similarity NPC51700
0.9 High Similarity NPC130577
0.9 High Similarity NPC293564
0.9 High Similarity NPC68160
0.9 High Similarity NPC307426
0.9 High Similarity NPC477926
0.9 High Similarity NPC142415
0.9 High Similarity NPC98442
0.9 High Similarity NPC102683
0.9 High Similarity NPC242468
0.9 High Similarity NPC88716
0.8936 High Similarity NPC473240
0.8936 High Similarity NPC290481
0.8925 High Similarity NPC86368
0.8913 High Similarity NPC474728
0.8913 High Similarity NPC86372
0.8913 High Similarity NPC172361
0.8901 High Similarity NPC40552
0.8901 High Similarity NPC246708
0.8889 High Similarity NPC477877
0.8889 High Similarity NPC72638
0.8854 High Similarity NPC164349
0.883 High Similarity NPC209868
0.883 High Similarity NPC222047
0.883 High Similarity NPC80365
0.883 High Similarity NPC296164
0.8817 High Similarity NPC6255
0.8817 High Similarity NPC475708
0.8817 High Similarity NPC285184
0.8817 High Similarity NPC4036
0.8817 High Similarity NPC233455
0.8817 High Similarity NPC474525
0.8817 High Similarity NPC77099
0.8817 High Similarity NPC145067
0.8817 High Similarity NPC60755
0.8817 High Similarity NPC470590
0.8817 High Similarity NPC65120
0.8817 High Similarity NPC158030
0.8817 High Similarity NPC471588
0.8804 High Similarity NPC474972
0.8804 High Similarity NPC474686
0.8804 High Similarity NPC161751
0.8804 High Similarity NPC95246
0.88 High Similarity NPC301666
0.8791 High Similarity NPC73064
0.8791 High Similarity NPC71507
0.8788 High Similarity NPC475036
0.8763 High Similarity NPC476195
0.875 High Similarity NPC189880
0.8737 High Similarity NPC195715
0.8737 High Similarity NPC139570
0.8737 High Similarity NPC148523
0.8723 High Similarity NPC49776
0.8723 High Similarity NPC298554
0.8723 High Similarity NPC214756
0.8723 High Similarity NPC272075
0.8723 High Similarity NPC63118
0.8723 High Similarity NPC474436
0.8723 High Similarity NPC295643
0.871 High Similarity NPC46441
0.871 High Similarity NPC113989
0.871 High Similarity NPC120840
0.8681 High Similarity NPC475862
0.8681 High Similarity NPC73038
0.8681 High Similarity NPC324063
0.8681 High Similarity NPC74363
0.8681 High Similarity NPC213412
0.8673 High Similarity NPC476132

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC9613 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
0.8817 High Similarity NPD7515 Phase 2
0.8557 High Similarity NPD7902 Approved
0.8438 Intermediate Similarity NPD7748 Approved
0.8247 Intermediate Similarity NPD7900 Approved
0.8247 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7979 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7959 Intermediate Similarity NPD6399 Phase 3
0.7912 Intermediate Similarity NPD7645 Phase 2
0.7857 Intermediate Similarity NPD8034 Phase 2
0.7857 Intermediate Similarity NPD8035 Phase 2
0.7757 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7708 Intermediate Similarity NPD3618 Phase 1
0.7684 Intermediate Similarity NPD4786 Approved
0.766 Intermediate Similarity NPD3667 Approved
0.7642 Intermediate Similarity NPD6675 Approved
0.7642 Intermediate Similarity NPD5739 Approved
0.7642 Intermediate Similarity NPD6402 Approved
0.7642 Intermediate Similarity NPD7128 Approved
0.7593 Intermediate Similarity NPD6372 Approved
0.7593 Intermediate Similarity NPD6373 Approved
0.7589 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7589 Intermediate Similarity NPD7115 Discovery
0.75 Intermediate Similarity NPD6881 Approved
0.75 Intermediate Similarity NPD8328 Phase 3
0.75 Intermediate Similarity NPD7320 Approved
0.75 Intermediate Similarity NPD6899 Approved
0.7476 Intermediate Similarity NPD4755 Approved
0.7475 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7475 Intermediate Similarity NPD5328 Approved
0.7455 Intermediate Similarity NPD6650 Approved
0.7455 Intermediate Similarity NPD6649 Approved
0.7447 Intermediate Similarity NPD7525 Registered
0.7426 Intermediate Similarity NPD4202 Approved
0.7407 Intermediate Similarity NPD5701 Approved
0.7407 Intermediate Similarity NPD5697 Approved
0.7387 Intermediate Similarity NPD8297 Approved
0.7364 Intermediate Similarity NPD7102 Approved
0.7364 Intermediate Similarity NPD7290 Approved
0.7364 Intermediate Similarity NPD6883 Approved
0.7333 Intermediate Similarity NPD5285 Approved
0.7333 Intermediate Similarity NPD5286 Approved
0.7333 Intermediate Similarity NPD4700 Approved
0.7333 Intermediate Similarity NPD4696 Approved
0.7327 Intermediate Similarity NPD6411 Approved
0.7327 Intermediate Similarity NPD6079 Approved
0.7308 Intermediate Similarity NPD6083 Phase 2
0.7308 Intermediate Similarity NPD6084 Phase 2
0.7297 Intermediate Similarity NPD8130 Phase 1
0.7297 Intermediate Similarity NPD6847 Approved
0.7297 Intermediate Similarity NPD6869 Approved
0.7297 Intermediate Similarity NPD6617 Approved
0.7273 Intermediate Similarity NPD6014 Approved
0.7273 Intermediate Similarity NPD6013 Approved
0.7273 Intermediate Similarity NPD6012 Approved
0.7273 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7238 Intermediate Similarity NPD4225 Approved
0.7238 Intermediate Similarity NPD7638 Approved
0.7232 Intermediate Similarity NPD6882 Approved
0.7212 Intermediate Similarity NPD4697 Phase 3
0.72 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7196 Intermediate Similarity NPD4633 Approved
0.7196 Intermediate Similarity NPD5224 Approved
0.7196 Intermediate Similarity NPD5226 Approved
0.7196 Intermediate Similarity NPD5225 Approved
0.7196 Intermediate Similarity NPD5211 Phase 2
0.7182 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7182 Intermediate Similarity NPD6011 Approved
0.717 Intermediate Similarity NPD7640 Approved
0.717 Intermediate Similarity NPD7639 Approved
0.7168 Intermediate Similarity NPD4632 Approved
0.7143 Intermediate Similarity NPD3665 Phase 1
0.7143 Intermediate Similarity NPD3133 Approved
0.7143 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD3668 Phase 3
0.7143 Intermediate Similarity NPD3666 Approved
0.713 Intermediate Similarity NPD5174 Approved
0.713 Intermediate Similarity NPD5175 Approved
0.7129 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7129 Intermediate Similarity NPD6101 Approved
0.7129 Intermediate Similarity NPD4753 Phase 2
0.7128 Intermediate Similarity NPD6116 Phase 1
0.7103 Intermediate Similarity NPD5223 Approved
0.71 Intermediate Similarity NPD3573 Approved
0.7091 Intermediate Similarity NPD6412 Phase 2
0.7075 Intermediate Similarity NPD5696 Approved
0.7064 Intermediate Similarity NPD5141 Approved
0.7054 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7054 Intermediate Similarity NPD4634 Approved
0.7048 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7048 Intermediate Similarity NPD5222 Approved
0.7048 Intermediate Similarity NPD5221 Approved
0.7021 Intermediate Similarity NPD6117 Approved
0.7018 Intermediate Similarity NPD8133 Approved
0.7 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD7521 Approved
0.7 Intermediate Similarity NPD4767 Approved
0.7 Intermediate Similarity NPD7146 Approved
0.7 Intermediate Similarity NPD4768 Approved
0.7 Intermediate Similarity NPD6684 Approved
0.7 Intermediate Similarity NPD5330 Approved
0.7 Intermediate Similarity NPD6008 Approved
0.7 Intermediate Similarity NPD6409 Approved
0.7 Intermediate Similarity NPD7334 Approved
0.699 Remote Similarity NPD5281 Approved
0.699 Remote Similarity NPD5284 Approved
0.6981 Remote Similarity NPD5173 Approved
0.6972 Remote Similarity NPD4754 Approved
0.6952 Remote Similarity NPD5210 Approved
0.6952 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6952 Remote Similarity NPD5695 Phase 3
0.6952 Remote Similarity NPD4629 Approved
0.6949 Remote Similarity NPD6319 Approved
0.6942 Remote Similarity NPD7507 Approved
0.6915 Remote Similarity NPD6942 Approved
0.6915 Remote Similarity NPD7339 Approved
0.6907 Remote Similarity NPD4695 Discontinued
0.6897 Remote Similarity NPD6274 Approved
0.6887 Remote Similarity NPD7614 Phase 1
0.6875 Remote Similarity NPD6115 Approved
0.6875 Remote Similarity NPD6697 Approved
0.6875 Remote Similarity NPD4729 Approved
0.6875 Remote Similarity NPD6686 Approved
0.6875 Remote Similarity NPD4730 Approved
0.6875 Remote Similarity NPD6118 Approved
0.6875 Remote Similarity NPD6114 Approved
0.6875 Remote Similarity NPD5128 Approved
0.6864 Remote Similarity NPD7100 Approved
0.6864 Remote Similarity NPD7101 Approved
0.6863 Remote Similarity NPD5737 Approved
0.6863 Remote Similarity NPD6903 Approved
0.6863 Remote Similarity NPD6672 Approved
0.6842 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6838 Remote Similarity NPD6009 Approved
0.6829 Remote Similarity NPD7736 Approved
0.6809 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6786 Remote Similarity NPD5954 Clinical (unspecified phase)
0.678 Remote Similarity NPD6335 Approved
0.6774 Remote Similarity NPD7319 Approved
0.6768 Remote Similarity NPD4223 Phase 3
0.6768 Remote Similarity NPD4221 Approved
0.6762 Remote Similarity NPD5779 Approved
0.6762 Remote Similarity NPD5778 Approved
0.6754 Remote Similarity NPD5249 Phase 3
0.6754 Remote Similarity NPD5247 Approved
0.6754 Remote Similarity NPD5250 Approved
0.6754 Remote Similarity NPD5251 Approved
0.6754 Remote Similarity NPD5248 Approved
0.675 Remote Similarity NPD8033 Approved
0.675 Remote Similarity NPD6909 Approved
0.675 Remote Similarity NPD6908 Approved
0.6733 Remote Similarity NPD5329 Approved
0.6723 Remote Similarity NPD7516 Approved
0.6721 Remote Similarity NPD7492 Approved
0.67 Remote Similarity NPD4788 Approved
0.6696 Remote Similarity NPD5217 Approved
0.6696 Remote Similarity NPD5215 Approved
0.6696 Remote Similarity NPD5216 Approved
0.6695 Remote Similarity NPD6317 Approved
0.6667 Remote Similarity NPD6616 Approved
0.6667 Remote Similarity NPD6054 Approved
0.6667 Remote Similarity NPD5279 Phase 3
0.6667 Remote Similarity NPD6933 Approved
0.6667 Remote Similarity NPD8377 Approved
0.6667 Remote Similarity NPD6098 Approved
0.6667 Remote Similarity NPD8294 Approved
0.6667 Remote Similarity NPD6059 Approved
0.6639 Remote Similarity NPD6314 Approved
0.6639 Remote Similarity NPD7604 Phase 2
0.6639 Remote Similarity NPD7327 Approved
0.6639 Remote Similarity NPD7328 Approved
0.6639 Remote Similarity NPD6313 Approved
0.6635 Remote Similarity NPD6080 Approved
0.6635 Remote Similarity NPD6904 Approved
0.6635 Remote Similarity NPD6673 Approved
0.6634 Remote Similarity NPD4197 Approved
0.6613 Remote Similarity NPD7078 Approved
0.6613 Remote Similarity NPD8293 Discontinued
0.6612 Remote Similarity NPD8296 Approved
0.6612 Remote Similarity NPD8517 Approved
0.6612 Remote Similarity NPD8379 Approved
0.6612 Remote Similarity NPD8378 Approved
0.6612 Remote Similarity NPD8516 Approved
0.6612 Remote Similarity NPD5983 Phase 2
0.6612 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6612 Remote Similarity NPD8515 Approved
0.6612 Remote Similarity NPD8380 Approved
0.6612 Remote Similarity NPD8335 Approved
0.6612 Remote Similarity NPD8513 Phase 3
0.661 Remote Similarity NPD6868 Approved
0.6609 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6609 Remote Similarity NPD5169 Approved
0.6609 Remote Similarity NPD5135 Approved
0.6577 Remote Similarity NPD7632 Discontinued
0.6574 Remote Similarity NPD7732 Phase 3
0.6557 Remote Similarity NPD6370 Approved
0.6552 Remote Similarity NPD5127 Approved
0.6542 Remote Similarity NPD6001 Approved
0.6532 Remote Similarity NPD6336 Discontinued
0.6505 Remote Similarity NPD4690 Approved
0.6505 Remote Similarity NPD4519 Discontinued

Structure

External Identifiers

PubChem CID   182497
ChEMBL   CHEMBL2385208
ZINC  

Physicochemical Properties

Molecular Weight:  504.35
ALogP:  -0.2687
MLogP:  4.1
XLogP:  5.263
# Rotatable Bonds:  13
Polar Surface Area:  118.22
# H-Bond Aceptor:  6
# H-Bond Donor:  5
# Rings:  5
# Heavy Atoms:  36

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs