Natural Product: NPC472148

Natural Product ID:  NPC472148
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C30H46O5
Standard InCHIKey:  CWGOYIQCGRKVNH-AWJYMUORSA-N
Standard InCHI:  InChI=1S/C30H46O5/c1-24(2)10-12-29-13-11-28(7)27(6)9-8-18-25(3,4)22(33)17(31)15-26(18,5)19(27)14-21(32)30(28,20(29)16-24)35-23(29)34/h17-20,22,31,33H,8-16H2,1-7H3/t17-,18+,19-,20-,22-,26+,27-,28+,29+,30-/m1/s1
Canonical SMILES:  O[C@@H]1C[C@@]2(C)[C@H](C([C@@H]1O)(C)C)CC[C@@]1([C@@H]2CC(=O)[C@]23[C@@]1(C)CC[C@@]1([C@H]3CC(C)(C)CC1)C(=O)O2)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
NPO14026.1 Vitex negundo var. cannabifolia Varieties Lamiaceae Eukaryota PMID[25245917]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT113 Cell Line RAW264.7 Mus musculus Activity < 70 % PubChem BioAssay data set

  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 NPC472148 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 NPC472147
0.9186 High Similarity NPC62572
0.8889 High Similarity NPC472146
0.8889 High Similarity NPC185529
0.8851 High Similarity NPC105895
0.8721 High Similarity NPC280781
0.8721 High Similarity NPC48756
0.8602 High Similarity NPC247877
0.8602 High Similarity NPC309127
0.8421 Intermediate Similarity NPC163685
0.8372 Intermediate Similarity NPC26029
0.8352 Intermediate Similarity NPC470920
0.8333 Intermediate Similarity NPC470632
0.8316 Intermediate Similarity NPC82633
0.8295 Intermediate Similarity NPC50658
0.828 Intermediate Similarity NPC50443
0.828 Intermediate Similarity NPC18536
0.8276 Intermediate Similarity NPC73013
0.8261 Intermediate Similarity NPC236459
0.8247 Intermediate Similarity NPC472144
0.8242 Intermediate Similarity NPC120395
0.8242 Intermediate Similarity NPC248216
0.8229 Intermediate Similarity NPC235109
0.8222 Intermediate Similarity NPC25037
0.8222 Intermediate Similarity NPC34984
0.8202 Intermediate Similarity NPC30583
0.8202 Intermediate Similarity NPC61107
0.8202 Intermediate Similarity NPC289486
0.8161 Intermediate Similarity NPC243594
0.8161 Intermediate Similarity NPC31031
0.8161 Intermediate Similarity NPC472608
0.8144 Intermediate Similarity NPC472145
0.8144 Intermediate Similarity NPC74466
0.809 Intermediate Similarity NPC474870
0.809 Intermediate Similarity NPC476071
0.809 Intermediate Similarity NPC271572
0.8043 Intermediate Similarity NPC92139
0.8023 Intermediate Similarity NPC267753
0.8022 Intermediate Similarity NPC473299
0.7979 Intermediate Similarity NPC67653
0.7979 Intermediate Similarity NPC471459
0.7961 Intermediate Similarity NPC316930
0.7935 Intermediate Similarity NPC477445
0.7931 Intermediate Similarity NPC108840
0.7912 Intermediate Similarity NPC269684
0.7907 Intermediate Similarity NPC168511
0.7907 Intermediate Similarity NPC130011
0.7907 Intermediate Similarity NPC159325
0.7889 Intermediate Similarity NPC58631
0.7885 Intermediate Similarity NPC321661
0.7885 Intermediate Similarity NPC320475
0.7857 Intermediate Similarity NPC223169
0.7835 Intermediate Similarity NPC206878
0.7826 Intermediate Similarity NPC219535
0.7826 Intermediate Similarity NPC474996
0.7826 Intermediate Similarity NPC237938
0.7791 Intermediate Similarity NPC68426
0.7791 Intermediate Similarity NPC81759
0.7791 Intermediate Similarity NPC282905
0.7791 Intermediate Similarity NPC477229
0.7778 Intermediate Similarity NPC261616
0.7742 Intermediate Similarity NPC131350
0.7708 Intermediate Similarity NPC477442
0.7708 Intermediate Similarity NPC477444
0.7708 Intermediate Similarity NPC477433
0.77 Intermediate Similarity NPC474724
0.7692 Intermediate Similarity NPC12933
0.7684 Intermediate Similarity NPC473319
0.7684 Intermediate Similarity NPC3032
0.7684 Intermediate Similarity NPC131104
0.7684 Intermediate Similarity NPC476435
0.767 Intermediate Similarity NPC327093
0.7667 Intermediate Similarity NPC320144
0.766 Intermediate Similarity NPC80700
0.766 Intermediate Similarity NPC83242
0.764 Intermediate Similarity NPC112463
0.764 Intermediate Similarity NPC307865
0.764 Intermediate Similarity NPC143133
0.764 Intermediate Similarity NPC23884
0.764 Intermediate Similarity NPC298168
0.7634 Intermediate Similarity NPC79308
0.7634 Intermediate Similarity NPC477434
0.7624 Intermediate Similarity NPC80417
0.7614 Intermediate Similarity NPC179858
0.7609 Intermediate Similarity NPC328007
0.7609 Intermediate Similarity NPC121121
0.7604 Intermediate Similarity NPC477443
0.7604 Intermediate Similarity NPC477440
0.76 Intermediate Similarity NPC470425
0.7586 Intermediate Similarity NPC475230
0.7576 Intermediate Similarity NPC470031
0.7573 Intermediate Similarity NPC225238
0.7556 Intermediate Similarity NPC185465
0.7551 Intermediate Similarity NPC474379
0.7547 Intermediate Similarity NPC154906
0.7528 Intermediate Similarity NPC5767
0.7528 Intermediate Similarity NPC4209
0.7528 Intermediate Similarity NPC475742
0.7528 Intermediate Similarity NPC471046
0.7526 Intermediate Similarity NPC475211
0.7526 Intermediate Similarity NPC88337
0.7526 Intermediate Similarity NPC470114
0.7524 Intermediate Similarity NPC203974
0.7523 Intermediate Similarity NPC477465
0.75 Intermediate Similarity NPC476379
0.75 Intermediate Similarity NPC284865
0.75 Intermediate Similarity NPC475785
0.75 Intermediate Similarity NPC90676
0.7477 Intermediate Similarity NPC470622
0.7476 Intermediate Similarity NPC80640
0.7475 Intermediate Similarity NPC470424
0.7474 Intermediate Similarity NPC476727
0.7474 Intermediate Similarity NPC472272
0.7474 Intermediate Similarity NPC476726
0.7473 Intermediate Similarity NPC472310
0.7473 Intermediate Similarity NPC201276
0.7473 Intermediate Similarity NPC80891
0.7471 Intermediate Similarity NPC290058
0.7449 Intermediate Similarity NPC216137
0.7447 Intermediate Similarity NPC473336
0.7447 Intermediate Similarity NPC471044
0.7444 Intermediate Similarity NPC207010
0.7444 Intermediate Similarity NPC317913
0.7444 Intermediate Similarity NPC221420
0.7431 Intermediate Similarity NPC97002
0.7429 Intermediate Similarity NPC181357
0.7426 Intermediate Similarity NPC259788
0.7426 Intermediate Similarity NPC255589
0.7423 Intermediate Similarity NPC11611
0.7423 Intermediate Similarity NPC220498
0.7419 Intermediate Similarity NPC317066
0.7416 Intermediate Similarity NPC97534
0.7416 Intermediate Similarity NPC212733
0.7416 Intermediate Similarity NPC174964
0.7416 Intermediate Similarity NPC472311
0.7416 Intermediate Similarity NPC195155
0.74 Intermediate Similarity NPC62407
0.74 Intermediate Similarity NPC287354
0.7396 Intermediate Similarity NPC239938
0.7391 Intermediate Similarity NPC472853
0.7387 Intermediate Similarity NPC470778
0.7387 Intermediate Similarity NPC146432
0.7386 Intermediate Similarity NPC109510
0.7383 Intermediate Similarity NPC236753
0.7383 Intermediate Similarity NPC228190
0.7379 Intermediate Similarity NPC54909
0.7379 Intermediate Similarity NPC233012
0.7374 Intermediate Similarity NPC63118
0.7374 Intermediate Similarity NPC136313
0.7374 Intermediate Similarity NPC275809
0.7374 Intermediate Similarity NPC74855
0.7374 Intermediate Similarity NPC49776
0.7374 Intermediate Similarity NPC307335
0.7374 Intermediate Similarity NPC474436
0.7363 Intermediate Similarity NPC199965
0.7363 Intermediate Similarity NPC34046
0.7363 Intermediate Similarity NPC324700
0.7363 Intermediate Similarity NPC224802
0.7363 Intermediate Similarity NPC476732
0.7363 Intermediate Similarity NPC80089
0.7363 Intermediate Similarity NPC171426
0.7358 Intermediate Similarity NPC301666
0.7358 Intermediate Similarity NPC126753
0.7347 Intermediate Similarity NPC263977
0.7347 Intermediate Similarity NPC49320
0.734 Intermediate Similarity NPC327451
0.7333 Intermediate Similarity NPC472486
0.7333 Intermediate Similarity NPC267637
0.7333 Intermediate Similarity NPC472487
0.7327 Intermediate Similarity NPC476728
0.7327 Intermediate Similarity NPC256227
0.7327 Intermediate Similarity NPC230151
0.7327 Intermediate Similarity NPC475765
0.7327 Intermediate Similarity NPC158371
0.7327 Intermediate Similarity NPC62516
0.7327 Intermediate Similarity NPC259733
0.7327 Intermediate Similarity NPC207922
0.7327 Intermediate Similarity NPC104568
0.7327 Intermediate Similarity NPC116683
0.7327 Intermediate Similarity NPC157113
0.7326 Intermediate Similarity NPC31187
0.7326 Intermediate Similarity NPC100917
0.7326 Intermediate Similarity NPC2568
0.7326 Intermediate Similarity NPC281203
0.7326 Intermediate Similarity NPC475893
0.7326 Intermediate Similarity NPC469724
0.7326 Intermediate Similarity NPC260319
0.7326 Intermediate Similarity NPC180777
0.7326 Intermediate Similarity NPC103647
0.732 Intermediate Similarity NPC471221
0.732 Intermediate Similarity NPC474719
0.7303 Intermediate Similarity NPC280026
0.7303 Intermediate Similarity NPC317212
0.7303 Intermediate Similarity NPC254340
0.7303 Intermediate Similarity NPC167702
0.7303 Intermediate Similarity NPC74639
0.7303 Intermediate Similarity NPC133922
0.7303 Intermediate Similarity NPC55508
0.73 Intermediate Similarity NPC303863
0.7297 Intermediate Similarity NPC173686

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472148 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
0.7528 Intermediate Similarity NPD6117 Approved
0.7444 Intermediate Similarity NPD6116 Phase 1
0.7363 Intermediate Similarity NPD6118 Approved
0.7363 Intermediate Similarity NPD6114 Approved
0.7363 Intermediate Similarity NPD6697 Approved
0.7363 Intermediate Similarity NPD6115 Approved
0.7303 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.71 Intermediate Similarity NPD8035 Phase 2
0.71 Intermediate Similarity NPD8034 Phase 2
0.7079 Intermediate Similarity NPD6081 Approved
0.7079 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.7079 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.7045 Intermediate Similarity NPD3700 Clinical (unspecified phase)
0.7045 Intermediate Similarity NPD3699 Clinical (unspecified phase)
0.7033 Intermediate Similarity NPD3703 Phase 2
0.701 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.6972 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6966 Remote Similarity NPD4789 Approved
0.6961 Remote Similarity NPD7748 Approved
0.6931 Remote Similarity NPD7515 Phase 2
0.6923 Remote Similarity NPD7902 Approved
0.6889 Remote Similarity NPD5777 Approved
0.6848 Remote Similarity NPD3702 Approved
0.6789 Remote Similarity NPD6675 Approved
0.6789 Remote Similarity NPD7128 Approved
0.6789 Remote Similarity NPD6402 Approved
0.6789 Remote Similarity NPD5739 Approved
0.6783 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6778 Remote Similarity NPD4245 Approved
0.6778 Remote Similarity NPD4244 Approved
0.6757 Remote Similarity NPD6372 Approved
0.6757 Remote Similarity NPD6373 Approved
0.6742 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6742 Remote Similarity NPD5360 Phase 3
0.6705 Remote Similarity NPD4224 Phase 2
0.6697 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3698 Phase 2
0.6667 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7320 Approved
0.6667 Remote Similarity NPD6899 Approved
0.6667 Remote Similarity NPD6881 Approved
0.6637 Remote Similarity NPD6649 Approved
0.6637 Remote Similarity NPD6650 Approved
0.6635 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6635 Remote Similarity NPD7900 Approved
0.6607 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6583 Remote Similarity NPD8328 Phase 3
0.6579 Remote Similarity NPD8297 Approved
0.6577 Remote Similarity NPD5697 Approved
0.6577 Remote Similarity NPD5701 Approved
0.6574 Remote Similarity NPD1700 Approved
0.6549 Remote Similarity NPD6883 Approved
0.6549 Remote Similarity NPD7102 Approved
0.6549 Remote Similarity NPD7290 Approved
0.6542 Remote Similarity NPD5696 Approved
0.6518 Remote Similarity NPD6011 Approved
0.6491 Remote Similarity NPD6617 Approved
0.6491 Remote Similarity NPD6847 Approved
0.6491 Remote Similarity NPD6869 Approved
0.6491 Remote Similarity NPD8130 Phase 1
0.6491 Remote Similarity NPD6401 Clinical (unspecified phase)
0.646 Remote Similarity NPD6013 Approved
0.646 Remote Similarity NPD6014 Approved
0.646 Remote Similarity NPD6012 Approved
0.6458 Remote Similarity NPD3671 Phase 1
0.6449 Remote Similarity NPD6084 Phase 2
0.6449 Remote Similarity NPD6083 Phase 2
0.6435 Remote Similarity NPD6882 Approved
0.6404 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6381 Remote Similarity NPD6399 Phase 3
0.6344 Remote Similarity NPD4758 Discontinued
0.6289 Remote Similarity NPD5364 Discontinued
0.6281 Remote Similarity NPD6921 Approved
0.624 Remote Similarity NPD7736 Approved
0.6239 Remote Similarity NPD4632 Approved
0.6239 Remote Similarity NPD8133 Approved
0.6218 Remote Similarity NPD7115 Discovery
0.6204 Remote Similarity NPD4697 Phase 3
0.6198 Remote Similarity NPD6319 Approved
0.6195 Remote Similarity NPD6920 Discontinued
0.6174 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6167 Remote Similarity NPD6335 Approved
0.6154 Remote Similarity NPD5737 Approved
0.6154 Remote Similarity NPD6672 Approved
0.6147 Remote Similarity NPD4755 Approved
0.6134 Remote Similarity NPD6274 Approved
0.6134 Remote Similarity NPD6868 Approved
0.6129 Remote Similarity NPD7492 Approved
0.6117 Remote Similarity NPD3618 Phase 1
0.6116 Remote Similarity NPD7100 Approved
0.6116 Remote Similarity NPD7101 Approved
0.6111 Remote Similarity NPD7909 Approved
0.6111 Remote Similarity NPD5695 Phase 3
0.6095 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6095 Remote Similarity NPD5328 Approved
0.6091 Remote Similarity NPD7638 Approved
0.6083 Remote Similarity NPD6009 Approved
0.6083 Remote Similarity NPD6317 Approved
0.608 Remote Similarity NPD6616 Approved
0.6066 Remote Similarity NPD6054 Approved
0.6066 Remote Similarity NPD6059 Approved
0.6055 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6055 Remote Similarity NPD5222 Approved
0.6055 Remote Similarity NPD5221 Approved
0.6048 Remote Similarity NPD7604 Phase 2
0.6036 Remote Similarity NPD7639 Approved
0.6036 Remote Similarity NPD7640 Approved
0.6036 Remote Similarity NPD4696 Approved
0.6036 Remote Similarity NPD5285 Approved
0.6036 Remote Similarity NPD5286 Approved
0.6036 Remote Similarity NPD8418 Phase 2
0.6036 Remote Similarity NPD4700 Approved
0.6033 Remote Similarity NPD6314 Approved
0.6033 Remote Similarity NPD6313 Approved
0.6032 Remote Similarity NPD7078 Approved
0.6032 Remote Similarity NPD8293 Discontinued
0.6016 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6016 Remote Similarity NPD6909 Approved
0.6016 Remote Similarity NPD6908 Approved
0.6016 Remote Similarity NPD5983 Phase 2
0.6 Remote Similarity NPD6928 Phase 2
0.6 Remote Similarity NPD5173 Approved
0.6 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5983 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5982 Remote Similarity NPD5223 Approved
0.5981 Remote Similarity NPD6079 Approved
0.598 Remote Similarity NPD4788 Approved
0.5968 Remote Similarity NPD6370 Approved
0.5963 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5963 Remote Similarity NPD5210 Approved
0.5963 Remote Similarity NPD4629 Approved
0.5962 Remote Similarity NPD6098 Approved
0.5952 Remote Similarity NPD6336 Discontinued
0.5946 Remote Similarity NPD4225 Approved
0.5943 Remote Similarity NPD6904 Approved
0.5943 Remote Similarity NPD6080 Approved
0.5943 Remote Similarity NPD6673 Approved
0.5941 Remote Similarity NPD1780 Approved
0.5941 Remote Similarity NPD1779 Approved
0.5929 Remote Similarity NPD5211 Phase 2
0.5929 Remote Similarity NPD5226 Approved
0.5929 Remote Similarity NPD5224 Approved
0.5929 Remote Similarity NPD7632 Discontinued
0.5929 Remote Similarity NPD5225 Approved
0.5929 Remote Similarity NPD4633 Approved
0.5926 Remote Similarity NPD8171 Discontinued
0.5922 Remote Similarity NPD4786 Approved
0.5913 Remote Similarity NPD6008 Approved
0.5909 Remote Similarity NPD7614 Phase 1
0.5905 Remote Similarity NPD3573 Approved
0.59 Remote Similarity NPD7645 Phase 2
0.5895 Remote Similarity NPD4787 Phase 1
0.5887 Remote Similarity NPD6016 Approved
0.5887 Remote Similarity NPD6015 Approved
0.5882 Remote Similarity NPD3667 Approved
0.5877 Remote Similarity NPD5175 Approved
0.5877 Remote Similarity NPD4754 Approved
0.5877 Remote Similarity NPD5174 Approved
0.5868 Remote Similarity NPD6940 Discontinued
0.5847 Remote Similarity NPD4634 Approved
0.584 Remote Similarity NPD5988 Approved
0.5827 Remote Similarity NPD7507 Approved
0.5826 Remote Similarity NPD5141 Approved
0.5825 Remote Similarity NPD3669 Approved
0.5825 Remote Similarity NPD3670 Clinical (unspecified phase)
0.5814 Remote Similarity NPD3729 Clinical (unspecified phase)
0.581 Remote Similarity NPD7334 Approved
0.581 Remote Similarity NPD6684 Approved
0.581 Remote Similarity NPD5330 Approved
0.581 Remote Similarity NPD7146 Approved
0.581 Remote Similarity NPD6409 Approved
0.581 Remote Similarity NPD7521 Approved
0.5794 Remote Similarity NPD4753 Phase 2
0.578 Remote Similarity NPD4202 Approved
0.5776 Remote Similarity NPD4767 Approved
0.5776 Remote Similarity NPD4768 Approved
0.5766 Remote Similarity NPD7732 Phase 3
0.5736 Remote Similarity NPD6033 Approved
0.5726 Remote Similarity NPD6412 Phase 2
0.5726 Remote Similarity NPD5954 Clinical (unspecified phase)
0.5701 Remote Similarity NPD6903 Approved
0.5692 Remote Similarity NPD7319 Approved
0.569 Remote Similarity NPD4057 Clinical (unspecified phase)
0.569 Remote Similarity NPD4056 Clinical (unspecified phase)
0.5688 Remote Similarity NPD6411 Approved
0.5688 Remote Similarity NPD5693 Phase 1
0.5688 Remote Similarity NPD6050 Approved
0.5686 Remote Similarity NPD7525 Registered
0.5684 Remote Similarity NPD229 Approved
0.5678 Remote Similarity NPD4730 Approved
0.5678 Remote Similarity NPD4729 Approved
0.5678 Remote Similarity NPD5128 Approved
0.5667 Remote Similarity NPD3198 Approved
0.566 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5644 Remote Similarity NPD4802 Phase 2
0.5644 Remote Similarity NPD3617 Approved
0.5644 Remote Similarity NPD4238 Approved
0.5632 Remote Similarity NPD615 Clinical (unspecified phase)
0.5619 Remote Similarity NPD3665 Phase 1
0.5619 Remote Similarity NPD3666 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3342055
ZINC  

Physicochemical Properties

Molecular Weight:  486.33
ALogP:  1.3039
MLogP:  4.21
XLogP:  6.04
# Rotatable Bonds:  9
Polar Surface Area:  83.83
# H-Bond Aceptor:  5
# H-Bond Donor:  2
# Rings:  6
# Heavy Atoms:  35

Download Data

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