Natural Product: NPC473729

Natural Product ID:  NPC473729
Common Name:   Scortechinone S
IUPAC Name:  
Synonyms:   Scortechinone S
Molecular Formula:   C35H44O11
Standard InCHIKey:  URNSFYRCKOZPSO-IHPUXMNESA-N
Standard InCHI:  InChI=1S/C35H44O11/c1-15(2)19(36)13-18-24(37)21-25(38)22-28(42-9)33(43-10)14-20-32(7,8)46-34(30(33)41,12-11-16(3)29(39)40)35(20,22)45-27(21)23-26(18)44-17(4)31(23,5)6/h11,17,19-20,22,28,36-37H,1,12-14H2,2-10H3,(H,39,40)/b16-11-/t17-,19?,20-,22+,28+,33+,34-,35-/m1/s1
Canonical SMILES:  CO[C@H]1[C@@H]2C(=O)c3c(O[C@]42[C@]2(C(=O)[C@]1(OC)C[C@@H]4C(O2)(C)C)C/C=C(C(=O)O)/C)c1c(c(c3O)CC(C(=C)C)O)O[C@@H](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
NPO13968 Garcinia scortechinii Species Clusiaceae Eukaryota fruits PMID[16038540]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 100000 nM 10354406

  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 NPC473729 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
0.988 High Similarity NPC473607
0.9758 High Similarity NPC476311
0.9701 High Similarity NPC233978
0.9583 High Similarity NPC476210
0.9583 High Similarity NPC476199
0.9581 High Similarity NPC162248
0.9524 High Similarity NPC98943
0.9524 High Similarity NPC227275
0.9461 High Similarity NPC169018
0.929 High Similarity NPC476139
0.929 High Similarity NPC476152
0.9286 High Similarity NPC476196
0.9235 High Similarity NPC475398
0.9231 High Similarity NPC118128
0.9226 High Similarity NPC41598
0.9176 High Similarity NPC476229
0.9176 High Similarity NPC475080
0.9162 High Similarity NPC189689
0.9118 High Similarity NPC476159
0.9112 High Similarity NPC40089
0.9112 High Similarity NPC102810
0.9112 High Similarity NPC158329
0.9112 High Similarity NPC476216
0.9112 High Similarity NPC476146
0.908 High Similarity NPC475656
0.908 High Similarity NPC475148
0.9 High Similarity NPC55422
0.9 High Similarity NPC63514
0.9 High Similarity NPC47634
0.9 High Similarity NPC75141
0.8941 High Similarity NPC223413
0.8935 High Similarity NPC473908
0.8922 High Similarity NPC286422
0.8882 High Similarity NPC62444
0.8882 High Similarity NPC476255
0.8882 High Similarity NPC475109
0.883 High Similarity NPC193222
0.8807 High Similarity NPC208069
0.8772 High Similarity NPC476056
0.8765 High Similarity NPC131578
0.8736 High Similarity NPC469393
0.8728 High Similarity NPC477670
0.8728 High Similarity NPC193698
0.8706 High Similarity NPC94796
0.8686 High Similarity NPC294149
0.8671 High Similarity NPC54903
0.8671 High Similarity NPC286074
0.8655 High Similarity NPC476931
0.8652 High Similarity NPC182693
0.8636 High Similarity NPC312630
0.8636 High Similarity NPC324220
0.8631 High Similarity NPC477674
0.8621 High Similarity NPC313717
0.8621 High Similarity NPC315306
0.8613 High Similarity NPC472622
0.8596 High Similarity NPC475106
0.8588 High Similarity NPC475107
0.8588 High Similarity NPC43490
0.8571 High Similarity NPC477671
0.8571 High Similarity NPC472620
0.8571 High Similarity NPC477529
0.8571 High Similarity NPC477687
0.8555 High Similarity NPC120857
0.8555 High Similarity NPC472621
0.8555 High Similarity NPC85047
0.8555 High Similarity NPC17274
0.8555 High Similarity NPC469394
0.8538 High Similarity NPC476929
0.8531 High Similarity NPC469345
0.8531 High Similarity NPC478050
0.8521 High Similarity NPC164427
0.8512 High Similarity NPC477669
0.8497 Intermediate Similarity NPC316262
0.8497 Intermediate Similarity NPC314653
0.848 Intermediate Similarity NPC472055
0.8475 Intermediate Similarity NPC98667
0.8475 Intermediate Similarity NPC232412
0.8475 Intermediate Similarity NPC86809
0.8471 Intermediate Similarity NPC476930
0.8466 Intermediate Similarity NPC473113
0.8457 Intermediate Similarity NPC472619
0.8457 Intermediate Similarity NPC473096
0.8457 Intermediate Similarity NPC20734
0.8457 Intermediate Similarity NPC473095
0.8453 Intermediate Similarity NPC197972
0.8448 Intermediate Similarity NPC125465
0.8448 Intermediate Similarity NPC82330
0.8443 Intermediate Similarity NPC476509
0.8439 Intermediate Similarity NPC469395
0.8432 Intermediate Similarity NPC316274
0.8432 Intermediate Similarity NPC470195
0.8432 Intermediate Similarity NPC470196
0.8432 Intermediate Similarity NPC470197
0.8432 Intermediate Similarity NPC282474
0.8432 Intermediate Similarity NPC470198
0.8432 Intermediate Similarity NPC470193
0.8432 Intermediate Similarity NPC470194
0.8432 Intermediate Similarity NPC470200
0.843 Intermediate Similarity NPC92589
0.8421 Intermediate Similarity NPC470339
0.8421 Intermediate Similarity NPC218818
0.8421 Intermediate Similarity NPC239118
0.8421 Intermediate Similarity NPC4950
0.8418 Intermediate Similarity NPC471969
0.8415 Intermediate Similarity NPC314672
0.8412 Intermediate Similarity NPC477675
0.8409 Intermediate Similarity NPC251144
0.8409 Intermediate Similarity NPC241387
0.84 Intermediate Similarity NPC476459
0.84 Intermediate Similarity NPC473094
0.8398 Intermediate Similarity NPC106700
0.8393 Intermediate Similarity NPC477672
0.8393 Intermediate Similarity NPC476162
0.8393 Intermediate Similarity NPC473131
0.8393 Intermediate Similarity NPC470675
0.8393 Intermediate Similarity NPC477673
0.8391 Intermediate Similarity NPC472049
0.838 Intermediate Similarity NPC477682
0.838 Intermediate Similarity NPC477683
0.8371 Intermediate Similarity NPC474345
0.8363 Intermediate Similarity NPC196448
0.8363 Intermediate Similarity NPC158542
0.8362 Intermediate Similarity NPC121333
0.8352 Intermediate Similarity NPC297195
0.8352 Intermediate Similarity NPC207574
0.8352 Intermediate Similarity NPC291795
0.8343 Intermediate Similarity NPC207575
0.8343 Intermediate Similarity NPC119589
0.8343 Intermediate Similarity NPC313452
0.8343 Intermediate Similarity NPC13481
0.8333 Intermediate Similarity NPC244903
0.8333 Intermediate Similarity NPC100849
0.8333 Intermediate Similarity NPC327059
0.8333 Intermediate Similarity NPC321387
0.8333 Intermediate Similarity NPC314687
0.8333 Intermediate Similarity NPC109180
0.8333 Intermediate Similarity NPC470908
0.8324 Intermediate Similarity NPC470199
0.8324 Intermediate Similarity NPC103816
0.8324 Intermediate Similarity NPC314459
0.8324 Intermediate Similarity NPC472346
0.8324 Intermediate Similarity NPC475233
0.8324 Intermediate Similarity NPC61382
0.8324 Intermediate Similarity NPC117985
0.8323 Intermediate Similarity NPC472345
0.8315 Intermediate Similarity NPC73899
0.8315 Intermediate Similarity NPC147363
0.8315 Intermediate Similarity NPC295436
0.8315 Intermediate Similarity NPC472054
0.8315 Intermediate Similarity NPC474276
0.8315 Intermediate Similarity NPC17105
0.8314 Intermediate Similarity NPC472617
0.8314 Intermediate Similarity NPC125969
0.8306 Intermediate Similarity NPC282636
0.8306 Intermediate Similarity NPC294863
0.8305 Intermediate Similarity NPC477571
0.8305 Intermediate Similarity NPC279209
0.8305 Intermediate Similarity NPC477572
0.8305 Intermediate Similarity NPC102277
0.8305 Intermediate Similarity NPC477573
0.8304 Intermediate Similarity NPC215917
0.8304 Intermediate Similarity NPC10754
0.8304 Intermediate Similarity NPC474386
0.8304 Intermediate Similarity NPC470625
0.8304 Intermediate Similarity NPC20530
0.8295 Intermediate Similarity NPC150131
0.8295 Intermediate Similarity NPC76647
0.8294 Intermediate Similarity NPC75310
0.8287 Intermediate Similarity NPC315221
0.8286 Intermediate Similarity NPC21016
0.8286 Intermediate Similarity NPC476861
0.8286 Intermediate Similarity NPC270312
0.8286 Intermediate Similarity NPC476850
0.8286 Intermediate Similarity NPC146584
0.828 Intermediate Similarity NPC314020
0.8278 Intermediate Similarity NPC5671
0.8276 Intermediate Similarity NPC473022
0.8268 Intermediate Similarity NPC472665
0.8268 Intermediate Similarity NPC68381
0.8266 Intermediate Similarity NPC313368
0.8266 Intermediate Similarity NPC470810
0.8266 Intermediate Similarity NPC306978
0.8266 Intermediate Similarity NPC472618
0.8266 Intermediate Similarity NPC243701
0.8258 Intermediate Similarity NPC148185
0.8258 Intermediate Similarity NPC472584
0.8249 Intermediate Similarity NPC152477
0.8249 Intermediate Similarity NPC288813
0.8249 Intermediate Similarity NPC242395
0.8249 Intermediate Similarity NPC294512
0.8249 Intermediate Similarity NPC213416
0.8249 Intermediate Similarity NPC217378
0.8246 Intermediate Similarity NPC471116
0.8246 Intermediate Similarity NPC175192
0.8246 Intermediate Similarity NPC68727
0.8242 Intermediate Similarity NPC150977
0.8242 Intermediate Similarity NPC228209
0.8239 Intermediate Similarity NPC296558
0.8239 Intermediate Similarity NPC271235
0.8239 Intermediate Similarity NPC160651

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC473729 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
0.8363 Intermediate Similarity NPD7075 Discontinued
0.8246 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.8187 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.8187 Intermediate Similarity NPD8434 Phase 2
0.8108 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.8081 Intermediate Similarity NPD7819 Suspended
0.807 Intermediate Similarity NPD7411 Suspended
0.8045 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.8036 Intermediate Similarity NPD2533 Approved
0.8036 Intermediate Similarity NPD2534 Approved
0.8036 Intermediate Similarity NPD2532 Approved
0.8023 Intermediate Similarity NPD6801 Discontinued
0.7978 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7955 Intermediate Similarity NPD5494 Approved
0.7944 Intermediate Similarity NPD5844 Phase 1
0.7935 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7933 Intermediate Similarity NPD7473 Discontinued
0.7907 Intermediate Similarity NPD4380 Phase 2
0.7907 Intermediate Similarity NPD6599 Discontinued
0.7898 Intermediate Similarity NPD5537 Clinical (unspecified phase)
0.7886 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7877 Intermediate Similarity NPD6166 Phase 2
0.7877 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7877 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7869 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7857 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7844 Intermediate Similarity NPD2800 Approved
0.7829 Intermediate Similarity NPD5402 Approved
0.7809 Intermediate Similarity NPD6959 Discontinued
0.7796 Intermediate Similarity NPD8150 Discontinued
0.7784 Intermediate Similarity NPD3882 Suspended
0.7772 Intermediate Similarity NPD7808 Phase 3
0.7771 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7765 Intermediate Similarity NPD6232 Discontinued
0.774 Intermediate Similarity NPD3749 Approved
0.774 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7727 Intermediate Similarity NPD3817 Phase 2
0.7719 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7719 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7717 Intermediate Similarity NPD6559 Discontinued
0.7717 Intermediate Similarity NPD7251 Discontinued
0.7692 Intermediate Similarity NPD3818 Discontinued
0.7684 Intermediate Similarity NPD7768 Phase 2
0.7663 Intermediate Similarity NPD6797 Phase 2
0.7661 Intermediate Similarity NPD6799 Approved
0.7634 Intermediate Similarity NPD8312 Approved
0.7634 Intermediate Similarity NPD8313 Approved
0.763 Intermediate Similarity NPD5403 Approved
0.7614 Intermediate Similarity NPD1934 Approved
0.7609 Intermediate Similarity NPD7074 Phase 3
0.7602 Intermediate Similarity NPD7435 Discontinued
0.7596 Intermediate Similarity NPD7228 Approved
0.7584 Intermediate Similarity NPD4965 Approved
0.7584 Intermediate Similarity NPD4967 Phase 2
0.7584 Intermediate Similarity NPD4966 Approved
0.7569 Intermediate Similarity NPD5711 Approved
0.7569 Intermediate Similarity NPD5710 Approved
0.7554 Intermediate Similarity NPD7054 Approved
0.7543 Intermediate Similarity NPD3226 Approved
0.7514 Intermediate Similarity NPD1247 Approved
0.7514 Intermediate Similarity NPD7472 Approved
0.7514 Intermediate Similarity NPD5401 Approved
0.75 Intermediate Similarity NPD6234 Discontinued
0.75 Intermediate Similarity NPD3751 Discontinued
0.7485 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7485 Intermediate Similarity NPD6651 Approved
0.7474 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7472 Intermediate Similarity NPD2801 Approved
0.7471 Intermediate Similarity NPD1549 Phase 2
0.7463 Intermediate Similarity NPD7874 Approved
0.7463 Intermediate Similarity NPD7875 Clinical (unspecified phase)
0.7435 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7427 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7424 Intermediate Similarity NPD7698 Approved
0.7424 Intermediate Similarity NPD7696 Phase 3
0.7424 Intermediate Similarity NPD7697 Approved
0.7416 Intermediate Similarity NPD37 Approved
0.7413 Intermediate Similarity NPD8151 Discontinued
0.7412 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7412 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7403 Intermediate Similarity NPD919 Approved
0.7387 Intermediate Similarity NPD7870 Phase 2
0.7387 Intermediate Similarity NPD7871 Phase 2
0.7384 Intermediate Similarity NPD4628 Phase 3
0.7377 Intermediate Similarity NPD3787 Discontinued
0.7374 Intermediate Similarity NPD5761 Phase 2
0.7374 Intermediate Similarity NPD1465 Phase 2
0.7374 Intermediate Similarity NPD5760 Phase 2
0.7368 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.736 Intermediate Similarity NPD6776 Approved
0.736 Intermediate Similarity NPD6780 Approved
0.736 Intermediate Similarity NPD6779 Approved
0.736 Intermediate Similarity NPD6781 Approved
0.736 Intermediate Similarity NPD6777 Approved
0.736 Intermediate Similarity NPD6778 Approved
0.736 Intermediate Similarity NPD6782 Approved
0.7353 Intermediate Similarity NPD6100 Approved
0.7353 Intermediate Similarity NPD6099 Approved
0.7337 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7322 Intermediate Similarity NPD8127 Discontinued
0.7314 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7312 Intermediate Similarity NPD7799 Discontinued
0.73 Intermediate Similarity NPD8319 Approved
0.73 Intermediate Similarity NPD8320 Phase 1
0.7283 Intermediate Similarity NPD3750 Approved
0.7277 Intermediate Similarity NPD7701 Phase 2
0.7273 Intermediate Similarity NPD1512 Approved
0.7259 Intermediate Similarity NPD7699 Phase 2
0.7259 Intermediate Similarity NPD7700 Phase 2
0.7255 Intermediate Similarity NPD7783 Phase 2
0.7255 Intermediate Similarity NPD7801 Approved
0.7255 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.7251 Intermediate Similarity NPD2796 Approved
0.7249 Intermediate Similarity NPD6764 Approved
0.7249 Intermediate Similarity NPD7240 Approved
0.7249 Intermediate Similarity NPD6765 Approved
0.7247 Intermediate Similarity NPD7458 Discontinued
0.7232 Intermediate Similarity NPD920 Approved
0.7228 Intermediate Similarity NPD7199 Phase 2
0.7219 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.7219 Intermediate Similarity NPD5124 Phase 1
0.7209 Intermediate Similarity NPD2346 Discontinued
0.7204 Intermediate Similarity NPD2403 Approved
0.7194 Intermediate Similarity NPD6535 Approved
0.7194 Intermediate Similarity NPD6534 Approved
0.7193 Intermediate Similarity NPD1510 Phase 2
0.719 Intermediate Similarity NPD8366 Approved
0.7159 Intermediate Similarity NPD1511 Approved
0.7151 Intermediate Similarity NPD3926 Phase 2
0.7151 Intermediate Similarity NPD2935 Discontinued
0.7151 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD6190 Approved
0.7136 Intermediate Similarity NPD8491 Approved
0.7136 Intermediate Similarity NPD8285 Discontinued
0.7135 Intermediate Similarity NPD8407 Phase 2
0.7126 Intermediate Similarity NPD1243 Approved
0.7119 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7109 Intermediate Similarity NPD8155 Clinical (unspecified phase)
0.7105 Intermediate Similarity NPD5953 Discontinued
0.7103 Intermediate Similarity NPD8469 Approved
0.7102 Intermediate Similarity NPD7236 Approved
0.71 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7098 Intermediate Similarity NPD6784 Approved
0.7098 Intermediate Similarity NPD6785 Approved
0.7097 Intermediate Similarity NPD7229 Phase 3
0.7093 Intermediate Similarity NPD2799 Discontinued
0.709 Intermediate Similarity NPD7286 Phase 2
0.7081 Intermediate Similarity NPD8404 Phase 2
0.7079 Intermediate Similarity NPD6273 Approved
0.7076 Intermediate Similarity NPD1607 Approved
0.7068 Intermediate Similarity NPD7685 Pre-registration
0.7068 Intermediate Similarity NPD8368 Discontinued
0.7059 Intermediate Similarity NPD1240 Approved
0.7052 Intermediate Similarity NPD1551 Phase 2
0.7039 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD7893 Clinical (unspecified phase)
0.7031 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.703 Intermediate Similarity NPD6823 Phase 2
0.7028 Intermediate Similarity NPD7907 Approved
0.7006 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD7239 Suspended
0.6995 Remote Similarity NPD8455 Phase 2
0.6994 Remote Similarity NPD3748 Approved
0.6994 Remote Similarity NPD1509 Clinical (unspecified phase)
0.699 Remote Similarity NPD8435 Approved
0.699 Remote Similarity NPD8360 Approved
0.699 Remote Similarity NPD4287 Approved
0.699 Remote Similarity NPD8361 Approved
0.6989 Remote Similarity NPD1878 Clinical (unspecified phase)
0.6966 Remote Similarity NPD7390 Discontinued
0.6941 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6941 Remote Similarity NPD1699 Clinical (unspecified phase)
0.6941 Remote Similarity NPD2313 Discontinued
0.6931 Remote Similarity NPD7784 Clinical (unspecified phase)
0.6919 Remote Similarity NPD6355 Discontinued
0.6914 Remote Similarity NPD1471 Phase 3
0.6912 Remote Similarity NPD7497 Discontinued
0.6893 Remote Similarity NPD7584 Approved
0.6893 Remote Similarity NPD7982 Clinical (unspecified phase)
0.6893 Remote Similarity NPD7003 Approved
0.6885 Remote Similarity NPD7615 Clinical (unspecified phase)
0.6881 Remote Similarity NPD7237 Clinical (unspecified phase)
0.6866 Remote Similarity NPD8485 Approved
0.6854 Remote Similarity NPD4665 Approved
0.6854 Remote Similarity NPD4111 Phase 1
0.685 Remote Similarity NPD4360 Phase 2
0.685 Remote Similarity NPD4363 Phase 3
0.6849 Remote Similarity NPD8067 Phase 3
0.6842 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6842 Remote Similarity NPD6410 Clinical (unspecified phase)
0.6836 Remote Similarity NPD6674 Discontinued
0.6829 Remote Similarity NPD7680 Approved
0.6825 Remote Similarity NPD7930 Approved
0.6821 Remote Similarity NPD230 Phase 1
0.6818 Remote Similarity NPD6002 Phase 3
0.6818 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6818 Remote Similarity NPD6005 Phase 3
0.6818 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6818 Remote Similarity NPD6004 Phase 3
0.6818 Remote Similarity NPD2344 Approved

Structure

External Identifiers

PubChem CID   44559272
ChEMBL   CHEMBL450478
ZINC  

Physicochemical Properties

Molecular Weight:  640.29
ALogP:  0.1043
MLogP:  4.1
XLogP:  0.393
# Rotatable Bonds:  20
Polar Surface Area:  158.05
# H-Bond Aceptor:  8
# H-Bond Donor:  3
# Rings:  4
# Heavy Atoms:  46

Download Data

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