Natural Product: NPC195636

Natural Product ID:  NPC195636
Common Name:   10-O-Methyljerantinine B
IUPAC Name:  
Synonyms:  
Molecular Formula:   C23H28N2O5
Standard InCHIKey:  WCCNRTCHONFGMU-WNCSLHQUSA-N
Standard InCHI:  InChI=1S/C23H28N2O5/c1-5-22-10-12(20(26)29-4)18-23(6-7-25(21(22)23)11-17-19(22)30-17)13-8-15(27-2)16(28-3)9-14(13)24-18/h8-9,17,19,21,24H,5-7,10-11H2,1-4H3/t17-,19-,21-,22+,23-/m0/s1
Canonical SMILES:  COc1cc2c(cc1OC)NC1=C(C[C@]3([C@H]4[C@@]21CCN4C[C@H]1[C@@H]3O1)CC)C(=O)OC
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
NPO9376 Tabernaemontana corymbosa Species Apocynaceae Eukaryota PMID[18778099]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 10700 nM 25838141
NPT2 Others Unspecified IC50 = 7360 nM 22931472

  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 NPC195636 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
0.9846 High Similarity NPC476069
0.9648 High Similarity NPC19175
0.9303 High Similarity NPC128476
0.9231 High Similarity NPC291173
0.9031 High Similarity NPC475147
0.8995 High Similarity NPC269449
0.8966 High Similarity NPC77777
0.8945 High Similarity NPC475133
0.8719 High Similarity NPC119722
0.8708 High Similarity NPC231924
0.865 High Similarity NPC87714
0.8551 High Similarity NPC126556
0.8454 Intermediate Similarity NPC189661
0.8424 Intermediate Similarity NPC195787
0.8424 Intermediate Similarity NPC246140
0.8418 Intermediate Similarity NPC22476
0.8247 Intermediate Similarity NPC159963
0.8182 Intermediate Similarity NPC159815
0.8173 Intermediate Similarity NPC14994
0.8169 Intermediate Similarity NPC10653
0.8169 Intermediate Similarity NPC318525
0.8161 Intermediate Similarity NPC469722
0.8141 Intermediate Similarity NPC25401
0.8119 Intermediate Similarity NPC223242
0.81 Intermediate Similarity NPC154922
0.808 Intermediate Similarity NPC477395
0.8063 Intermediate Similarity NPC131977
0.8045 Intermediate Similarity NPC139373
0.801 Intermediate Similarity NPC1464
0.8009 Intermediate Similarity NPC477393
0.8009 Intermediate Similarity NPC127996
0.7991 Intermediate Similarity NPC469450
0.7974 Intermediate Similarity NPC120239
0.7973 Intermediate Similarity NPC160113
0.7973 Intermediate Similarity NPC476220
0.796 Intermediate Similarity NPC203628
0.7945 Intermediate Similarity NPC473458
0.7939 Intermediate Similarity NPC477396
0.792 Intermediate Similarity NPC469452
0.792 Intermediate Similarity NPC113455
0.792 Intermediate Similarity NPC469451
0.791 Intermediate Similarity NPC5630
0.7874 Intermediate Similarity NPC232600
0.7867 Intermediate Similarity NPC301501
0.7857 Intermediate Similarity NPC186669
0.7851 Intermediate Similarity NPC329932
0.784 Intermediate Similarity NPC10732
0.7832 Intermediate Similarity NPC476258
0.7832 Intermediate Similarity NPC304837
0.7816 Intermediate Similarity NPC100863
0.7806 Intermediate Similarity NPC264482
0.7806 Intermediate Similarity NPC203202
0.7805 Intermediate Similarity NPC303214
0.7793 Intermediate Similarity NPC477397
0.7788 Intermediate Similarity NPC288110
0.7783 Intermediate Similarity NPC471513
0.774 Intermediate Similarity NPC127178
0.7731 Intermediate Similarity NPC234772
0.7709 Intermediate Similarity NPC151171
0.7658 Intermediate Similarity NPC476436
0.7638 Intermediate Similarity NPC6974
0.7602 Intermediate Similarity NPC148124
0.7574 Intermediate Similarity NPC97584
0.7571 Intermediate Similarity NPC138830
0.7571 Intermediate Similarity NPC67904
0.756 Intermediate Similarity NPC218733
0.756 Intermediate Similarity NPC138615
0.756 Intermediate Similarity NPC265642
0.756 Intermediate Similarity NPC132874
0.7557 Intermediate Similarity NPC99724
0.755 Intermediate Similarity NPC218594
0.755 Intermediate Similarity NPC99043
0.7534 Intermediate Similarity NPC115588
0.7512 Intermediate Similarity NPC268077
0.7512 Intermediate Similarity NPC161804
0.75 Intermediate Similarity NPC243626
0.7489 Intermediate Similarity NPC476429
0.7477 Intermediate Similarity NPC46259
0.7477 Intermediate Similarity NPC477161
0.7476 Intermediate Similarity NPC141440
0.7467 Intermediate Similarity NPC248903
0.7466 Intermediate Similarity NPC222046
0.7465 Intermediate Similarity NPC207971
0.7465 Intermediate Similarity NPC82541
0.7463 Intermediate Similarity NPC21425
0.7454 Intermediate Similarity NPC477160
0.7426 Intermediate Similarity NPC35680
0.7422 Intermediate Similarity NPC26928
0.7421 Intermediate Similarity NPC87560
0.7416 Intermediate Similarity NPC230313
0.74 Intermediate Similarity NPC474708
0.7378 Intermediate Similarity NPC477394
0.7371 Intermediate Similarity NPC61013
0.7368 Intermediate Similarity NPC94499
0.735 Intermediate Similarity NPC475845
0.7342 Intermediate Similarity NPC195120
0.7313 Intermediate Similarity NPC470480
0.7301 Intermediate Similarity NPC122886
0.73 Intermediate Similarity NPC57812
0.73 Intermediate Similarity NPC474324
0.7296 Intermediate Similarity NPC248117
0.7282 Intermediate Similarity NPC473007
0.7281 Intermediate Similarity NPC478075
0.7264 Intermediate Similarity NPC272706
0.726 Intermediate Similarity NPC230098
0.7255 Intermediate Similarity NPC474470
0.7245 Intermediate Similarity NPC193410
0.724 Intermediate Similarity NPC268223
0.7238 Intermediate Similarity NPC63152
0.7238 Intermediate Similarity NPC473004
0.723 Intermediate Similarity NPC71124
0.7225 Intermediate Similarity NPC473008
0.7217 Intermediate Similarity NPC33256
0.72 Intermediate Similarity NPC224970
0.72 Intermediate Similarity NPC167724
0.72 Intermediate Similarity NPC157983
0.72 Intermediate Similarity NPC118154
0.72 Intermediate Similarity NPC223595
0.7195 Intermediate Similarity NPC470482
0.7195 Intermediate Similarity NPC470481
0.7194 Intermediate Similarity NPC123241
0.7192 Intermediate Similarity NPC65403
0.7186 Intermediate Similarity NPC475720
0.7186 Intermediate Similarity NPC474192
0.7184 Intermediate Similarity NPC474745
0.7177 Intermediate Similarity NPC162694
0.7172 Intermediate Similarity NPC293458
0.7156 Intermediate Similarity NPC219397
0.7155 Intermediate Similarity NPC473105
0.715 Intermediate Similarity NPC70290
0.715 Intermediate Similarity NPC46744
0.715 Intermediate Similarity NPC124302
0.715 Intermediate Similarity NPC14622
0.715 Intermediate Similarity NPC73020
0.715 Intermediate Similarity NPC215098
0.7149 Intermediate Similarity NPC21638
0.7143 Intermediate Similarity NPC474059
0.7136 Intermediate Similarity NPC474325
0.713 Intermediate Similarity NPC469732
0.7123 Intermediate Similarity NPC254957
0.7122 Intermediate Similarity NPC304675
0.7116 Intermediate Similarity NPC5374
0.7107 Intermediate Similarity NPC329982
0.7097 Intermediate Similarity NPC328700
0.7097 Intermediate Similarity NPC474077
0.7097 Intermediate Similarity NPC202771
0.7097 Intermediate Similarity NPC2173
0.7097 Intermediate Similarity NPC119818
0.7097 Intermediate Similarity NPC286135
0.7095 Intermediate Similarity NPC477186
0.7087 Intermediate Similarity NPC237044
0.7085 Intermediate Similarity NPC321166
0.7083 Intermediate Similarity NPC72788
0.7083 Intermediate Similarity NPC226652
0.7083 Intermediate Similarity NPC120671
0.7083 Intermediate Similarity NPC314100
0.7081 Intermediate Similarity NPC475981
0.7081 Intermediate Similarity NPC474746
0.7076 Intermediate Similarity NPC475816
0.7075 Intermediate Similarity NPC204970
0.7072 Intermediate Similarity NPC295479
0.7072 Intermediate Similarity NPC220241
0.707 Intermediate Similarity NPC23080
0.707 Intermediate Similarity NPC193906
0.7063 Intermediate Similarity NPC471303
0.7061 Intermediate Similarity NPC284685
0.7059 Intermediate Similarity NPC168250
0.7056 Intermediate Similarity NPC88923
0.7056 Intermediate Similarity NPC315634
0.7056 Intermediate Similarity NPC100734
0.7048 Intermediate Similarity NPC181928
0.7048 Intermediate Similarity NPC214629
0.7035 Intermediate Similarity NPC182853
0.7033 Intermediate Similarity NPC102760
0.7032 Intermediate Similarity NPC470484
0.703 Intermediate Similarity NPC247972
0.7018 Intermediate Similarity NPC118189
0.7015 Intermediate Similarity NPC70172
0.701 Intermediate Similarity NPC158148
0.701 Intermediate Similarity NPC266176
0.701 Intermediate Similarity NPC82533
0.701 Intermediate Similarity NPC290759
0.7005 Intermediate Similarity NPC474427
0.6987 Remote Similarity NPC250960
0.6987 Remote Similarity NPC71539
0.6981 Remote Similarity NPC473298
0.6976 Remote Similarity NPC329338
0.6976 Remote Similarity NPC469726
0.6974 Remote Similarity NPC472099
0.6972 Remote Similarity NPC471512
0.6971 Remote Similarity NPC15919
0.697 Remote Similarity NPC266994
0.6964 Remote Similarity NPC116178
0.696 Remote Similarity NPC96321
0.696 Remote Similarity NPC473041
0.6957 Remote Similarity NPC287152
0.6944 Remote Similarity NPC475713
0.6944 Remote Similarity NPC474432
0.6943 Remote Similarity NPC76478
0.6942 Remote Similarity NPC225597

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC195636 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
0.7768 Intermediate Similarity NPD6625 Approved
0.7381 Intermediate Similarity NPD5582 Discontinued
0.7336 Intermediate Similarity NPD956 Clinical (unspecified phase)
0.7327 Intermediate Similarity NPD4859 Phase 1
0.715 Intermediate Similarity NPD5071 Phase 2
0.715 Intermediate Similarity NPD4420 Approved
0.7143 Intermediate Similarity NPD7235 Clinical (unspecified phase)
0.7136 Intermediate Similarity NPD3592 Approved
0.7136 Intermediate Similarity NPD3591 Approved
0.7114 Intermediate Similarity NPD6107 Approved
0.7097 Intermediate Similarity NPD5005 Approved
0.7097 Intermediate Similarity NPD5006 Approved
0.7094 Intermediate Similarity NPD6365 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD7255 Clinical (unspecified phase)
0.7072 Intermediate Similarity NPD683 Approved
0.7061 Intermediate Similarity NPD7955 Approved
0.7061 Intermediate Similarity NPD7956 Approved
0.7056 Intermediate Similarity NPD7803 Approved
0.7054 Intermediate Similarity NPD7559 Phase 2
0.7053 Intermediate Similarity NPD7149 Clinical (unspecified phase)
0.7048 Intermediate Similarity NPD7858 Clinical (unspecified phase)
0.7031 Intermediate Similarity NPD7278 Phase 2
0.7031 Intermediate Similarity NPD7279 Phase 2
0.7004 Intermediate Similarity NPD2899 Discontinued
0.6995 Remote Similarity NPD5183 Approved
0.6995 Remote Similarity NPD5186 Approved
0.6991 Remote Similarity NPD3940 Clinical (unspecified phase)
0.699 Remote Similarity NPD5313 Approved
0.699 Remote Similarity NPD5312 Approved
0.6981 Remote Similarity NPD2845 Phase 2
0.6981 Remote Similarity NPD2843 Phase 2
0.6974 Remote Similarity NPD3437 Discontinued
0.6972 Remote Similarity NPD6238 Discontinued
0.6968 Remote Similarity NPD4596 Phase 1
0.6964 Remote Similarity NPD4492 Approved
0.6964 Remote Similarity NPD4494 Approved
0.6937 Remote Similarity NPD4082 Approved
0.6936 Remote Similarity NPD6723 Discontinued
0.6927 Remote Similarity NPD4107 Approved
0.692 Remote Similarity NPD4493 Discontinued
0.6905 Remote Similarity NPD2971 Approved
0.6905 Remote Similarity NPD2968 Approved
0.6904 Remote Similarity NPD814 Clinical (unspecified phase)
0.6897 Remote Similarity NPD7186 Phase 3
0.6895 Remote Similarity NPD7708 Approved
0.6883 Remote Similarity NPD3912 Discontinued
0.6881 Remote Similarity NPD3297 Approved
0.6872 Remote Similarity NPD6853 Approved
0.6872 Remote Similarity NPD6851 Approved
0.6866 Remote Similarity NPD6621 Clinical (unspecified phase)
0.6864 Remote Similarity NPD3106 Clinical (unspecified phase)
0.6861 Remote Similarity NPD3472 Approved
0.6861 Remote Similarity NPD4022 Approved
0.6858 Remote Similarity NPD4455 Discontinued
0.6849 Remote Similarity NPD4846 Phase 2
0.6845 Remote Similarity NPD4481 Phase 3
0.6827 Remote Similarity NPD5600 Discontinued
0.6818 Remote Similarity NPD4482 Phase 3
0.6814 Remote Similarity NPD3888 Discontinued
0.6809 Remote Similarity NPD8466 Approved
0.6809 Remote Similarity NPD8465 Approved
0.6809 Remote Similarity NPD8467 Approved
0.6802 Remote Similarity NPD3298 Approved
0.6802 Remote Similarity NPD4456 Clinical (unspecified phase)
0.68 Remote Similarity NPD3372 Discontinued
0.68 Remote Similarity NPD3893 Discontinued
0.6789 Remote Similarity NPD2973 Approved
0.6789 Remote Similarity NPD2975 Approved
0.6789 Remote Similarity NPD2974 Approved
0.6789 Remote Similarity NPD7238 Clinical (unspecified phase)
0.6786 Remote Similarity NPD5658 Approved
0.6773 Remote Similarity NPD4580 Approved
0.6772 Remote Similarity NPD8364 Approved
0.6772 Remote Similarity NPD8363 Approved
0.677 Remote Similarity NPD1945 Phase 1
0.6762 Remote Similarity NPD6297 Approved
0.6761 Remote Similarity NPD4926 Clinical (unspecified phase)
0.6751 Remote Similarity NPD4885 Approved
0.6746 Remote Similarity NPD5334 Clinical (unspecified phase)
0.6742 Remote Similarity NPD7476 Discontinued
0.6736 Remote Similarity NPD3006 Discontinued
0.6729 Remote Similarity NPD4084 Clinical (unspecified phase)
0.6726 Remote Similarity NPD4040 Phase 1
0.6726 Remote Similarity NPD5102 Clinical (unspecified phase)
0.6725 Remote Similarity NPD8149 Discontinued
0.6719 Remote Similarity NPD8365 Clinical (unspecified phase)
0.6714 Remote Similarity NPD6021 Clinical (unspecified phase)
0.6709 Remote Similarity NPD3442 Approved
0.6709 Remote Similarity NPD3441 Approved
0.6705 Remote Similarity NPD8426 Approved
0.6705 Remote Similarity NPD8460 Approved
0.6705 Remote Similarity NPD8459 Approved
0.6705 Remote Similarity NPD8425 Approved
0.6699 Remote Similarity NPD2247 Approved
0.6699 Remote Similarity NPD2680 Approved
0.6699 Remote Similarity NPD2681 Approved
0.6699 Remote Similarity NPD2249 Approved
0.6698 Remote Similarity NPD6608 Clinical (unspecified phase)
0.6695 Remote Similarity NPD6997 Phase 2
0.6683 Remote Similarity NPD2246 Approved
0.6683 Remote Similarity NPD1769 Discontinued
0.6683 Remote Similarity NPD2248 Approved
0.6682 Remote Similarity NPD3633 Approved
0.6682 Remote Similarity NPD3634 Approved
0.6681 Remote Similarity NPD3783 Clinical (unspecified phase)
0.668 Remote Similarity NPD8428 Approved
0.668 Remote Similarity NPD8429 Approved
0.668 Remote Similarity NPD8427 Approved
0.6667 Remote Similarity NPD3452 Approved
0.6667 Remote Similarity NPD2493 Approved
0.6667 Remote Similarity NPD2494 Approved
0.6667 Remote Similarity NPD3450 Approved
0.6667 Remote Similarity NPD6517 Phase 3
0.6667 Remote Similarity NPD7827 Phase 1
0.6653 Remote Similarity NPD7560 Approved
0.6653 Remote Similarity NPD7025 Clinical (unspecified phase)
0.6652 Remote Similarity NPD4583 Approved
0.6652 Remote Similarity NPD7891 Discontinued
0.6652 Remote Similarity NPD4582 Approved
0.6651 Remote Similarity NPD6046 Clinical (unspecified phase)
0.6637 Remote Similarity NPD2907 Approved
0.6637 Remote Similarity NPD2906 Approved
0.6637 Remote Similarity NPD3516 Approved
0.6637 Remote Similarity NPD3515 Approved
0.6636 Remote Similarity NPD2488 Approved
0.6636 Remote Similarity NPD2490 Approved
0.6635 Remote Similarity NPD5242 Approved
0.6623 Remote Similarity NPD5676 Approved
0.6621 Remote Similarity NPD7256 Discontinued
0.6619 Remote Similarity NPD4498 Clinical (unspecified phase)
0.6618 Remote Similarity NPD3983 Phase 3
0.6618 Remote Similarity NPD3984 Clinical (unspecified phase)
0.6618 Remote Similarity NPD6457 Approved
0.6609 Remote Similarity NPD5433 Clinical (unspecified phase)
0.6607 Remote Similarity NPD4004 Approved
0.6607 Remote Similarity NPD4002 Approved
0.6607 Remote Similarity NPD7597 Clinical (unspecified phase)
0.6607 Remote Similarity NPD7064 Clinical (unspecified phase)
0.6606 Remote Similarity NPD6877 Discontinued
0.6605 Remote Similarity NPD7690 Clinical (unspecified phase)
0.6604 Remote Similarity NPD6211 Clinical (unspecified phase)
0.6602 Remote Similarity NPD4796 Discontinued
0.66 Remote Similarity NPD3641 Approved
0.66 Remote Similarity NPD3639 Approved
0.66 Remote Similarity NPD3640 Phase 3
0.6597 Remote Similarity NPD6199 Discontinued
0.6595 Remote Similarity NPD5632 Approved
0.6593 Remote Similarity NPD7263 Phase 2
0.6591 Remote Similarity NPD3964 Approved
0.6591 Remote Similarity NPD7667 Clinical (unspecified phase)
0.6587 Remote Similarity NPD4166 Phase 2
0.6585 Remote Similarity NPD1743 Approved
0.6585 Remote Similarity NPD19 Approved
0.6585 Remote Similarity NPD1742 Approved
0.658 Remote Similarity NPD5562 Approved
0.658 Remote Similarity NPD5561 Approved
0.6579 Remote Similarity NPD4997 Clinical (unspecified phase)
0.6579 Remote Similarity NPD5860 Discontinued
0.6578 Remote Similarity NPD6644 Discontinued
0.6577 Remote Similarity NPD6874 Approved
0.657 Remote Similarity NPD7048 Phase 3
0.6567 Remote Similarity NPD5496 Approved
0.6562 Remote Similarity NPD3057 Approved
0.6562 Remote Similarity NPD6795 Clinical (unspecified phase)
0.6559 Remote Similarity NPD8358 Approved
0.6557 Remote Similarity NPD7479 Phase 2
0.6556 Remote Similarity NPD6963 Approved
0.6556 Remote Similarity NPD6964 Approved
0.6553 Remote Similarity NPD6160 Clinical (unspecified phase)
0.6552 Remote Similarity NPD5980 Discovery
0.6552 Remote Similarity NPD6386 Approved
0.6552 Remote Similarity NPD6385 Approved
0.655 Remote Similarity NPD4206 Approved
0.6549 Remote Similarity NPD7174 Clinical (unspecified phase)
0.6546 Remote Similarity NPD6503 Clinical (unspecified phase)
0.6532 Remote Similarity NPD4668 Phase 2
0.6528 Remote Similarity NPD6340 Approved
0.6528 Remote Similarity NPD6339 Approved
0.6527 Remote Similarity NPD4952 Phase 3
0.6527 Remote Similarity NPD4981 Phase 2
0.6517 Remote Similarity NPD6031 Approved
0.6517 Remote Similarity NPD6030 Approved
0.6515 Remote Similarity NPD6494 Phase 2
0.6514 Remote Similarity NPD5896 Clinical (unspecified phase)
0.6512 Remote Similarity NPD7281 Phase 3
0.6512 Remote Similarity NPD7280 Phase 3
0.6512 Remote Similarity NPD3534 Clinical (unspecified phase)
0.6511 Remote Similarity NPD7805 Phase 3
0.6506 Remote Similarity NPD5482 Discontinued
0.65 Remote Similarity NPD3631 Phase 3
0.6498 Remote Similarity NPD7821 Clinical (unspecified phase)
0.6496 Remote Similarity NPD6228 Discontinued
0.6489 Remote Similarity NPD3533 Approved
0.6489 Remote Similarity NPD2972 Approved
0.6485 Remote Similarity NPD4210 Discontinued
0.6484 Remote Similarity NPD5525 Clinical (unspecified phase)
0.6482 Remote Similarity NPD8091 Phase 3
0.6481 Remote Similarity NPD3949 Clinical (unspecified phase)
0.6478 Remote Similarity NPD5483 Clinical (unspecified phase)
0.6476 Remote Similarity NPD5680 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   25112286
ChEMBL   CHEMBL525066
ZINC  

Physicochemical Properties

Molecular Weight:  412.20
ALogP:  -0.6772
MLogP:  3.22
XLogP:  1.813
# Rotatable Bonds:  9
Polar Surface Area:  72.56
# H-Bond Aceptor:  5
# H-Bond Donor:  1
# Rings:  6
# Heavy Atoms:  30

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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