Natural Product: NPC157113

Natural Product ID:  NPC157113
Common Name:   2-Oxopomolic Acid
IUPAC Name:   (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
Synonyms:   2-Oxopomolic Acid
Molecular Formula:   C30H46O5
Standard InCHIKey:  HQZKQSIAHGHXDL-SGOBLLPSSA-N
Standard InCHI:  InChI=1S/C30H46O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,20-23,32,35H,9-16H2,1-7H3,(H,33,34)/t17-,20+,21-,22-,23+,26+,27-,28-,29-,30+/m1/s1
Canonical SMILES:  O=C1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)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
NPO3613 Eriobotrya deflexa Species Rosaceae Eukaryota PMID[11473413]
NPO1524 Rosa rugosa Species Rosaceae Eukaryota Roots PMID[24461297]
NPO16765 Knoxia valerianoides Species Rubiaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 38100 nM 11473413
NPT759 Cell Line H9 Homo sapiens EC50 = 20 ug/ml 9748372
NPT2 Others Unspecified Ratio IC50/EC50 = 2 9748372
NPT24 Organism Human immunodeficiency virus 1 Human immunodeficiency virus 1 IC50 = 40 ug/ml 9748372
NPT462 Individual Protein Sucrase-isomaltase Rattus norvegicus Inhibition < 10 % 24461297

  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 NPC157113 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 NPC62516
0.9663 High Similarity NPC158059
0.9663 High Similarity NPC202728
0.9663 High Similarity NPC118519
0.957 High Similarity NPC118964
0.9556 High Similarity NPC6818
0.9556 High Similarity NPC191412
0.9556 High Similarity NPC114159
0.9551 High Similarity NPC38754
0.9551 High Similarity NPC187722
0.9551 High Similarity NPC474525
0.9551 High Similarity NPC105189
0.9444 High Similarity NPC118490
0.9444 High Similarity NPC229281
0.9438 High Similarity NPC291028
0.9438 High Similarity NPC46441
0.9438 High Similarity NPC120968
0.9438 High Similarity NPC290614
0.9438 High Similarity NPC193750
0.9438 High Similarity NPC227467
0.9438 High Similarity NPC210037
0.9438 High Similarity NPC477872
0.9438 High Similarity NPC18872
0.9438 High Similarity NPC7260
0.9438 High Similarity NPC273621
0.9348 High Similarity NPC132824
0.9348 High Similarity NPC116457
0.9348 High Similarity NPC207922
0.9348 High Similarity NPC259733
0.9348 High Similarity NPC327179
0.9348 High Similarity NPC158371
0.9341 High Similarity NPC148964
0.9326 High Similarity NPC25906
0.9326 High Similarity NPC274330
0.9326 High Similarity NPC64872
0.9326 High Similarity NPC198664
0.9326 High Similarity NPC290972
0.9326 High Similarity NPC143232
0.9271 High Similarity NPC284865
0.9247 High Similarity NPC247139
0.9247 High Similarity NPC255589
0.9247 High Similarity NPC9613
0.9247 High Similarity NPC259788
0.9247 High Similarity NPC187933
0.9239 High Similarity NPC96916
0.9222 High Similarity NPC126369
0.9222 High Similarity NPC470589
0.9222 High Similarity NPC130278
0.9222 High Similarity NPC111110
0.9213 High Similarity NPC17733
0.9213 High Similarity NPC182797
0.9213 High Similarity NPC181225
0.9213 High Similarity NPC473242
0.9213 High Similarity NPC52169
0.9213 High Similarity NPC474512
0.9213 High Similarity NPC470629
0.9213 High Similarity NPC290690
0.9149 High Similarity NPC174663
0.914 High Similarity NPC73004
0.914 High Similarity NPC173744
0.914 High Similarity NPC204961
0.913 High Similarity NPC60692
0.9121 High Similarity NPC233455
0.9121 High Similarity NPC235704
0.9121 High Similarity NPC158030
0.9121 High Similarity NPC145067
0.9121 High Similarity NPC4036
0.9121 High Similarity NPC65120
0.9111 High Similarity NPC127689
0.9111 High Similarity NPC470588
0.9111 High Similarity NPC293048
0.9111 High Similarity NPC61543
0.9111 High Similarity NPC234346
0.9111 High Similarity NPC225585
0.9111 High Similarity NPC130520
0.9111 High Similarity NPC270768
0.9111 High Similarity NPC59263
0.9111 High Similarity NPC121798
0.9111 High Similarity NPC263393
0.9101 High Similarity NPC102683
0.9101 High Similarity NPC88716
0.9101 High Similarity NPC51700
0.9101 High Similarity NPC68160
0.9101 High Similarity NPC130577
0.9101 High Similarity NPC242468
0.9101 High Similarity NPC18064
0.9101 High Similarity NPC171203
0.9101 High Similarity NPC73064
0.9101 High Similarity NPC98442
0.9101 High Similarity NPC293564
0.9101 High Similarity NPC307426
0.9101 High Similarity NPC142415
0.9053 High Similarity NPC35239
0.9043 High Similarity NPC43686
0.9032 High Similarity NPC290481
0.9032 High Similarity NPC473240
0.9032 High Similarity NPC139570
0.9032 High Similarity NPC83693
0.9022 High Similarity NPC214756
0.9022 High Similarity NPC275809
0.9022 High Similarity NPC295643
0.9022 High Similarity NPC272075
0.9011 High Similarity NPC474728
0.9 High Similarity NPC246708
0.9 High Similarity NPC40552
0.8989 High Similarity NPC475862
0.8989 High Similarity NPC74363
0.8989 High Similarity NPC72638
0.8958 High Similarity NPC256247
0.8958 High Similarity NPC54909
0.8958 High Similarity NPC233012
0.8947 High Similarity NPC111214
0.8947 High Similarity NPC271614
0.8947 High Similarity NPC29765
0.8936 High Similarity NPC476318
0.8936 High Similarity NPC476327
0.8925 High Similarity NPC282395
0.8925 High Similarity NPC474529
0.8925 High Similarity NPC263548
0.8925 High Similarity NPC145667
0.8925 High Similarity NPC209868
0.8925 High Similarity NPC88116
0.8925 High Similarity NPC32407
0.8925 High Similarity NPC20235
0.8925 High Similarity NPC299996
0.8925 High Similarity NPC159365
0.8925 High Similarity NPC231063
0.8913 High Similarity NPC228784
0.8913 High Similarity NPC471588
0.8913 High Similarity NPC282616
0.8913 High Similarity NPC324341
0.8913 High Similarity NPC6255
0.8913 High Similarity NPC71074
0.8913 High Similarity NPC285184
0.8913 High Similarity NPC25299
0.8913 High Similarity NPC60755
0.8913 High Similarity NPC300351
0.8913 High Similarity NPC77099
0.8913 High Similarity NPC52021
0.8913 High Similarity NPC155120
0.8913 High Similarity NPC84319
0.8913 High Similarity NPC306541
0.8913 High Similarity NPC472149
0.8913 High Similarity NPC235884
0.8913 High Similarity NPC966
0.8913 High Similarity NPC288833
0.8913 High Similarity NPC470590
0.8901 High Similarity NPC474686
0.8901 High Similarity NPC95246
0.8901 High Similarity NPC474972
0.8901 High Similarity NPC161751
0.8889 High Similarity NPC71507
0.8876 High Similarity NPC133954
0.8842 High Similarity NPC261935
0.8842 High Similarity NPC312075
0.8842 High Similarity NPC106112
0.8842 High Similarity NPC189880
0.8842 High Similarity NPC203343
0.883 High Similarity NPC148523
0.883 High Similarity NPC32118
0.883 High Similarity NPC147232
0.8817 High Similarity NPC474806
0.8817 High Similarity NPC474436
0.8817 High Similarity NPC86368
0.8817 High Similarity NPC74855
0.8817 High Similarity NPC63118
0.8817 High Similarity NPC298554
0.8817 High Similarity NPC133579
0.8817 High Similarity NPC136313
0.8817 High Similarity NPC49776
0.8817 High Similarity NPC307335
0.8804 High Similarity NPC86372
0.8804 High Similarity NPC172361
0.8804 High Similarity NPC120840
0.8804 High Similarity NPC49320
0.8804 High Similarity NPC113989
0.8791 High Similarity NPC474511
0.8791 High Similarity NPC230387
0.8791 High Similarity NPC1753
0.8778 High Similarity NPC73038
0.8778 High Similarity NPC56588
0.8778 High Similarity NPC213412
0.8764 High Similarity NPC180834
0.875 High Similarity NPC471966
0.875 High Similarity NPC164349
0.875 High Similarity NPC260149
0.875 High Similarity NPC58942
0.8737 High Similarity NPC307282
0.8737 High Similarity NPC305464
0.8737 High Similarity NPC98874
0.8737 High Similarity NPC201657
0.8737 High Similarity NPC19376
0.8737 High Similarity NPC25848
0.8723 High Similarity NPC74751
0.8723 High Similarity NPC222047
0.8723 High Similarity NPC91010
0.8723 High Similarity NPC80365
0.8723 High Similarity NPC87095
0.8723 High Similarity NPC23170
0.871 High Similarity NPC301244

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC157113 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
0.9121 High Similarity NPD7515 Phase 2
0.8842 High Similarity NPD7902 Approved
0.8723 High Similarity NPD7748 Approved
0.8526 High Similarity NPD7901 Clinical (unspecified phase)
0.8526 High Similarity NPD7900 Approved
0.8229 Intermediate Similarity NPD6399 Phase 3
0.8105 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.8065 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.8058 Intermediate Similarity NPD6402 Approved
0.8058 Intermediate Similarity NPD5739 Approved
0.8058 Intermediate Similarity NPD6675 Approved
0.8058 Intermediate Similarity NPD7128 Approved
0.8 Intermediate Similarity NPD6372 Approved
0.8 Intermediate Similarity NPD6373 Approved
0.7979 Intermediate Similarity NPD3618 Phase 1
0.7957 Intermediate Similarity NPD4786 Approved
0.7938 Intermediate Similarity NPD8035 Phase 2
0.7938 Intermediate Similarity NPD8034 Phase 2
0.7935 Intermediate Similarity NPD3667 Approved
0.7905 Intermediate Similarity NPD6899 Approved
0.7905 Intermediate Similarity NPD6881 Approved
0.7905 Intermediate Similarity NPD7320 Approved
0.79 Intermediate Similarity NPD4755 Approved
0.785 Intermediate Similarity NPD6650 Approved
0.785 Intermediate Similarity NPD6649 Approved
0.781 Intermediate Similarity NPD5701 Approved
0.781 Intermediate Similarity NPD5697 Approved
0.7802 Intermediate Similarity NPD7645 Phase 2
0.78 Intermediate Similarity NPD4697 Phase 3
0.7757 Intermediate Similarity NPD7290 Approved
0.7757 Intermediate Similarity NPD6883 Approved
0.7757 Intermediate Similarity NPD7102 Approved
0.7745 Intermediate Similarity NPD5286 Approved
0.7745 Intermediate Similarity NPD4700 Approved
0.7745 Intermediate Similarity NPD4696 Approved
0.7745 Intermediate Similarity NPD5285 Approved
0.7736 Intermediate Similarity NPD6011 Approved
0.7732 Intermediate Similarity NPD5328 Approved
0.7723 Intermediate Similarity NPD6083 Phase 2
0.7723 Intermediate Similarity NPD6084 Phase 2
0.7685 Intermediate Similarity NPD6847 Approved
0.7685 Intermediate Similarity NPD8130 Phase 1
0.7685 Intermediate Similarity NPD6869 Approved
0.7685 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7685 Intermediate Similarity NPD6617 Approved
0.7677 Intermediate Similarity NPD4202 Approved
0.767 Intermediate Similarity NPD5223 Approved
0.7664 Intermediate Similarity NPD6013 Approved
0.7664 Intermediate Similarity NPD6012 Approved
0.7664 Intermediate Similarity NPD6014 Approved
0.7624 Intermediate Similarity NPD5221 Approved
0.7624 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7624 Intermediate Similarity NPD5222 Approved
0.7615 Intermediate Similarity NPD6882 Approved
0.7615 Intermediate Similarity NPD8297 Approved
0.7596 Intermediate Similarity NPD5224 Approved
0.7596 Intermediate Similarity NPD5225 Approved
0.7596 Intermediate Similarity NPD4633 Approved
0.7596 Intermediate Similarity NPD5226 Approved
0.7596 Intermediate Similarity NPD5211 Phase 2
0.7576 Intermediate Similarity NPD6079 Approved
0.7565 Intermediate Similarity NPD8328 Phase 3
0.7551 Intermediate Similarity NPD4753 Phase 2
0.7549 Intermediate Similarity NPD5173 Approved
0.7527 Intermediate Similarity NPD7525 Registered
0.7527 Intermediate Similarity NPD4695 Discontinued
0.7524 Intermediate Similarity NPD5175 Approved
0.7524 Intermediate Similarity NPD4754 Approved
0.7524 Intermediate Similarity NPD5174 Approved
0.75 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7476 Intermediate Similarity NPD5696 Approved
0.7453 Intermediate Similarity NPD5141 Approved
0.7449 Intermediate Similarity NPD5737 Approved
0.7449 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7449 Intermediate Similarity NPD6672 Approved
0.7396 Intermediate Similarity NPD3133 Approved
0.7396 Intermediate Similarity NPD3668 Phase 3
0.7396 Intermediate Similarity NPD3666 Approved
0.7396 Intermediate Similarity NPD3665 Phase 1
0.7387 Intermediate Similarity NPD4632 Approved
0.7383 Intermediate Similarity NPD4767 Approved
0.7383 Intermediate Similarity NPD4768 Approved
0.7353 Intermediate Similarity NPD4629 Approved
0.7353 Intermediate Similarity NPD5695 Phase 3
0.7353 Intermediate Similarity NPD5210 Approved
0.7347 Intermediate Similarity NPD3573 Approved
0.7345 Intermediate Similarity NPD7115 Discovery
0.7339 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.732 Intermediate Similarity NPD5329 Approved
0.7308 Intermediate Similarity NPD7638 Approved
0.7281 Intermediate Similarity NPD6335 Approved
0.7257 Intermediate Similarity NPD6274 Approved
0.7248 Intermediate Similarity NPD4730 Approved
0.7248 Intermediate Similarity NPD4729 Approved
0.7248 Intermediate Similarity NPD5128 Approved
0.7245 Intermediate Similarity NPD7334 Approved
0.7245 Intermediate Similarity NPD6684 Approved
0.7245 Intermediate Similarity NPD7521 Approved
0.7245 Intermediate Similarity NPD5279 Phase 3
0.7245 Intermediate Similarity NPD7146 Approved
0.7245 Intermediate Similarity NPD6409 Approved
0.7245 Intermediate Similarity NPD6098 Approved
0.7245 Intermediate Similarity NPD5330 Approved
0.7245 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7238 Intermediate Similarity NPD7640 Approved
0.7238 Intermediate Similarity NPD7639 Approved
0.7228 Intermediate Similarity NPD5281 Approved
0.7228 Intermediate Similarity NPD6411 Approved
0.7228 Intermediate Similarity NPD5284 Approved
0.7222 Intermediate Similarity NPD6008 Approved
0.7217 Intermediate Similarity NPD7100 Approved
0.7217 Intermediate Similarity NPD7101 Approved
0.7216 Intermediate Similarity NPD4197 Approved
0.7204 Intermediate Similarity NPD6116 Phase 1
0.72 Intermediate Similarity NPD6904 Approved
0.72 Intermediate Similarity NPD6080 Approved
0.72 Intermediate Similarity NPD6673 Approved
0.7193 Intermediate Similarity NPD6317 Approved
0.7193 Intermediate Similarity NPD6009 Approved
0.7184 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.713 Intermediate Similarity NPD6313 Approved
0.713 Intermediate Similarity NPD6314 Approved
0.7117 Intermediate Similarity NPD5251 Approved
0.7117 Intermediate Similarity NPD4634 Approved
0.7117 Intermediate Similarity NPD5169 Approved
0.7117 Intermediate Similarity NPD5249 Phase 3
0.7117 Intermediate Similarity NPD5250 Approved
0.7117 Intermediate Similarity NPD5134 Clinical (unspecified phase)
0.7117 Intermediate Similarity NPD5247 Approved
0.7117 Intermediate Similarity NPD5248 Approved
0.7117 Intermediate Similarity NPD5135 Approved
0.7115 Intermediate Similarity NPD7614 Phase 1
0.7105 Intermediate Similarity NPD6868 Approved
0.71 Intermediate Similarity NPD6903 Approved
0.7097 Intermediate Similarity NPD6117 Approved
0.7094 Intermediate Similarity NPD6909 Approved
0.7094 Intermediate Similarity NPD6291 Clinical (unspecified phase)
0.7094 Intermediate Similarity NPD6908 Approved
0.7091 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7054 Intermediate Similarity NPD5217 Approved
0.7054 Intermediate Similarity NPD5127 Approved
0.7054 Intermediate Similarity NPD5216 Approved
0.7054 Intermediate Similarity NPD5215 Approved
0.703 Intermediate Similarity NPD6101 Approved
0.703 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7025 Intermediate Similarity NPD7736 Approved
0.701 Intermediate Similarity NPD4223 Phase 3
0.701 Intermediate Similarity NPD4221 Approved
0.7009 Intermediate Similarity NPD6319 Approved
0.6989 Remote Similarity NPD6942 Approved
0.6989 Remote Similarity NPD7339 Approved
0.6979 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6975 Remote Similarity NPD7604 Phase 2
0.6949 Remote Similarity NPD5983 Phase 2
0.6947 Remote Similarity NPD6115 Approved
0.6947 Remote Similarity NPD6114 Approved
0.6947 Remote Similarity NPD3617 Approved
0.6947 Remote Similarity NPD6697 Approved
0.6947 Remote Similarity NPD6118 Approved
0.6939 Remote Similarity NPD4788 Approved
0.6937 Remote Similarity NPD5168 Approved
0.6917 Remote Similarity NPD7492 Approved
0.6915 Remote Similarity NPD3701 Clinical (unspecified phase)
0.69 Remote Similarity NPD5280 Approved
0.69 Remote Similarity NPD4694 Approved
0.69 Remote Similarity NPD5690 Phase 2
0.6893 Remote Similarity NPD6050 Approved
0.6893 Remote Similarity NPD5693 Phase 1
0.6882 Remote Similarity NPD6113 Clinical (unspecified phase)
0.687 Remote Similarity NPD5167 Approved
0.6864 Remote Similarity NPD6054 Approved
0.6864 Remote Similarity NPD6059 Approved
0.686 Remote Similarity NPD6616 Approved
0.686 Remote Similarity NPD6336 Discontinued
0.6847 Remote Similarity NPD6412 Phase 2
0.6822 Remote Similarity NPD4225 Approved
0.6803 Remote Similarity NPD8293 Discontinued
0.6803 Remote Similarity NPD7078 Approved
0.6796 Remote Similarity NPD5692 Phase 3
0.6792 Remote Similarity NPD7732 Phase 3
0.6762 Remote Similarity NPD6001 Approved
0.675 Remote Similarity NPD6370 Approved
0.6735 Remote Similarity NPD5369 Approved
0.6733 Remote Similarity NPD4138 Approved
0.6733 Remote Similarity NPD4693 Phase 3
0.6733 Remote Similarity NPD4689 Approved
0.6733 Remote Similarity NPD4688 Approved
0.6733 Remote Similarity NPD4623 Approved
0.6733 Remote Similarity NPD4690 Approved
0.6733 Remote Similarity NPD5205 Approved
0.6733 Remote Similarity NPD4519 Discontinued
0.6731 Remote Similarity NPD5694 Approved
0.6726 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6016 Approved
0.6667 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5778 Approved
0.6667 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5779 Approved
0.6667 Remote Similarity NPD6015 Approved

Structure

External Identifiers

PubChem CID   44593379
ChEMBL   CHEMBL461703
ZINC  

Physicochemical Properties

Molecular Weight:  486.33
ALogP:  0.9346
MLogP:  4.21
XLogP:  5.823
# Rotatable Bonds:  11
Polar Surface Area:  94.83
# H-Bond Aceptor:  5
# H-Bond Donor:  3
# Rings:  5
# Heavy Atoms:  35

Download Data

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