Natural Product: NPC324253

Natural Product ID:  NPC324253
Common Name:   n.a.
IUPAC Name:  
Synonyms:   Rel-Biexcisusin B
Molecular Formula:   C48H68O14
Standard InCHIKey:  LXQRUBFETHTMTE-XTETYGSLSA-N
Standard InCHI:  InChI=1S/C48H68O14/c1-21(49)58-30-13-25-17-46(19-28(53)36-42(5,6)34(60-23(3)51)15-32(55)44(36,9)38(30)46)40-27(25)11-12-48(62-40)26-14-31(59-22(2)50)39-45(10)33(56)16-35(61-24(4)52)43(7,8)37(45)29(54)20-47(39,18-26)41(48)57/h25-26,28-39,53-56H,11-20H2,1-10H3/t25-,26-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38-,39-,44+,45+,46-,47-,48-/m0/s1
Canonical SMILES:  CC(=O)O[C@H]1C[C@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](O)C[C@@H](C([C@H]1[C@H](C3)O)(C)C)OC(=O)C)C(=O)[C@@]12CCC2=C(O1)[C@@]13C[C@@H]2C[C@@H]([C@H]3[C@]2([C@H]([C@H](C1)O)C(C)(C)[C@H](C[C@@H]2O)OC(=O)C)C)OC(=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
NPO26913 Isodon excisus Species Lamiaceae Eukaryota Aerial parts PMID[22066578]

  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 > 50000 nM 22066578

  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 NPC324253 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
0.8545 High Similarity NPC327093
0.8487 Intermediate Similarity NPC65858
0.8417 Intermediate Similarity NPC267822
0.8417 Intermediate Similarity NPC135038
0.8417 Intermediate Similarity NPC43252
0.8347 Intermediate Similarity NPC169818
0.8319 Intermediate Similarity NPC94529
0.8319 Intermediate Similarity NPC316930
0.8304 Intermediate Similarity NPC50535
0.8304 Intermediate Similarity NPC196528
0.8246 Intermediate Similarity NPC321661
0.8246 Intermediate Similarity NPC320475
0.823 Intermediate Similarity NPC86852
0.823 Intermediate Similarity NPC251824
0.8214 Intermediate Similarity NPC47281
0.8214 Intermediate Similarity NPC29705
0.819 Intermediate Similarity NPC280782
0.8142 Intermediate Similarity NPC28791
0.8142 Intermediate Similarity NPC231530
0.8142 Intermediate Similarity NPC278628
0.8142 Intermediate Similarity NPC475571
0.812 Intermediate Similarity NPC202889
0.8103 Intermediate Similarity NPC43775
0.7983 Intermediate Similarity NPC270958
0.7966 Intermediate Similarity NPC52634
0.7965 Intermediate Similarity NPC140723
0.7951 Intermediate Similarity NPC258789
0.7951 Intermediate Similarity NPC258815
0.7951 Intermediate Similarity NPC47567
0.7951 Intermediate Similarity NPC412
0.7951 Intermediate Similarity NPC131841
0.7951 Intermediate Similarity NPC169727
0.7951 Intermediate Similarity NPC194310
0.7951 Intermediate Similarity NPC241310
0.7949 Intermediate Similarity NPC470281
0.7946 Intermediate Similarity NPC477053
0.7946 Intermediate Similarity NPC253886
0.7946 Intermediate Similarity NPC121218
0.7946 Intermediate Similarity NPC477051
0.7946 Intermediate Similarity NPC477052
0.7937 Intermediate Similarity NPC221414
0.7934 Intermediate Similarity NPC178548
0.7934 Intermediate Similarity NPC258592
0.7931 Intermediate Similarity NPC304495
0.7928 Intermediate Similarity NPC119036
0.7913 Intermediate Similarity NPC176949
0.7913 Intermediate Similarity NPC201908
0.7886 Intermediate Similarity NPC222688
0.7876 Intermediate Similarity NPC477054
0.7876 Intermediate Similarity NPC170615
0.7869 Intermediate Similarity NPC114939
0.7869 Intermediate Similarity NPC145074
0.7869 Intermediate Similarity NPC41123
0.7857 Intermediate Similarity NPC293623
0.7857 Intermediate Similarity NPC69273
0.7857 Intermediate Similarity NPC168899
0.7851 Intermediate Similarity NPC118638
0.7851 Intermediate Similarity NPC146786
0.7833 Intermediate Similarity NPC173686
0.7833 Intermediate Similarity NPC16081
0.7826 Intermediate Similarity NPC295366
0.7807 Intermediate Similarity NPC225238
0.7807 Intermediate Similarity NPC469985
0.7797 Intermediate Similarity NPC472003
0.7788 Intermediate Similarity NPC118964
0.7769 Intermediate Similarity NPC55296
0.7768 Intermediate Similarity NPC38296
0.7768 Intermediate Similarity NPC20479
0.7768 Intermediate Similarity NPC28864
0.7768 Intermediate Similarity NPC162459
0.7768 Intermediate Similarity NPC38471
0.7768 Intermediate Similarity NPC98837
0.776 Intermediate Similarity NPC469841
0.776 Intermediate Similarity NPC469790
0.776 Intermediate Similarity NPC469842
0.776 Intermediate Similarity NPC475194
0.7759 Intermediate Similarity NPC44063
0.7759 Intermediate Similarity NPC59530
0.775 Intermediate Similarity NPC323821
0.775 Intermediate Similarity NPC268238
0.775 Intermediate Similarity NPC143268
0.775 Intermediate Similarity NPC45218
0.775 Intermediate Similarity NPC473798
0.7742 Intermediate Similarity NPC131824
0.7739 Intermediate Similarity NPC310586
0.7734 Intermediate Similarity NPC241008
0.7731 Intermediate Similarity NPC476163
0.7731 Intermediate Similarity NPC170487
0.7731 Intermediate Similarity NPC71348
0.7724 Intermediate Similarity NPC251226
0.7724 Intermediate Similarity NPC471406
0.7724 Intermediate Similarity NPC109973
0.7719 Intermediate Similarity NPC275990
0.7719 Intermediate Similarity NPC22388
0.7712 Intermediate Similarity NPC129689
0.7712 Intermediate Similarity NPC197428
0.7705 Intermediate Similarity NPC113448
0.7699 Intermediate Similarity NPC108371
0.7699 Intermediate Similarity NPC15390
0.7699 Intermediate Similarity NPC293866
0.7698 Intermediate Similarity NPC273962
0.7698 Intermediate Similarity NPC104427
0.7692 Intermediate Similarity NPC211224
0.7686 Intermediate Similarity NPC251236
0.7686 Intermediate Similarity NPC96312
0.7686 Intermediate Similarity NPC40632
0.7686 Intermediate Similarity NPC328374
0.7686 Intermediate Similarity NPC266728
0.7686 Intermediate Similarity NPC49492
0.768 Intermediate Similarity NPC55602
0.768 Intermediate Similarity NPC228701
0.7679 Intermediate Similarity NPC476879
0.7679 Intermediate Similarity NPC476878
0.7674 Intermediate Similarity NPC473805
0.7674 Intermediate Similarity NPC473519
0.7672 Intermediate Similarity NPC37600
0.7672 Intermediate Similarity NPC477877
0.7672 Intermediate Similarity NPC470587
0.7667 Intermediate Similarity NPC962
0.7667 Intermediate Similarity NPC194100
0.7667 Intermediate Similarity NPC97002
0.7661 Intermediate Similarity NPC278163
0.7661 Intermediate Similarity NPC159456
0.7661 Intermediate Similarity NPC187950
0.7661 Intermediate Similarity NPC4021
0.7658 Intermediate Similarity NPC62407
0.7658 Intermediate Similarity NPC287354
0.7658 Intermediate Similarity NPC279974
0.7647 Intermediate Similarity NPC118860
0.7647 Intermediate Similarity NPC115303
0.7647 Intermediate Similarity NPC214797
0.7647 Intermediate Similarity NPC231589
0.7642 Intermediate Similarity NPC230513
0.7638 Intermediate Similarity NPC292290
0.7638 Intermediate Similarity NPC2757
0.7636 Intermediate Similarity NPC224060
0.7636 Intermediate Similarity NPC244356
0.7632 Intermediate Similarity NPC46848
0.7632 Intermediate Similarity NPC295276
0.7627 Intermediate Similarity NPC310546
0.7627 Intermediate Similarity NPC286174
0.7627 Intermediate Similarity NPC77947
0.7627 Intermediate Similarity NPC2766
0.7619 Intermediate Similarity NPC30188
0.7619 Intermediate Similarity NPC473255
0.7619 Intermediate Similarity NPC177820
0.7615 Intermediate Similarity NPC102015
0.7611 Intermediate Similarity NPC260149
0.7611 Intermediate Similarity NPC89099
0.7611 Intermediate Similarity NPC58942
0.7589 Intermediate Similarity NPC49371
0.7589 Intermediate Similarity NPC29410
0.7589 Intermediate Similarity NPC200054
0.7586 Intermediate Similarity NPC216245
0.7586 Intermediate Similarity NPC470251
0.7586 Intermediate Similarity NPC135854
0.7586 Intermediate Similarity NPC137657
0.7586 Intermediate Similarity NPC301787
0.7586 Intermediate Similarity NPC2436
0.7586 Intermediate Similarity NPC471293
0.7583 Intermediate Similarity NPC40608
0.7583 Intermediate Similarity NPC476964
0.7581 Intermediate Similarity NPC268530
0.7581 Intermediate Similarity NPC154491
0.7581 Intermediate Similarity NPC170814
0.7568 Intermediate Similarity NPC303863
0.7565 Intermediate Similarity NPC76866
0.7565 Intermediate Similarity NPC193934
0.7565 Intermediate Similarity NPC246736
0.7565 Intermediate Similarity NPC214946
0.7565 Intermediate Similarity NPC271980
0.7565 Intermediate Similarity NPC15396
0.7565 Intermediate Similarity NPC88203
0.7565 Intermediate Similarity NPC286519
0.7565 Intermediate Similarity NPC124544
0.7565 Intermediate Similarity NPC148628
0.7565 Intermediate Similarity NPC304832
0.7565 Intermediate Similarity NPC473928
0.7563 Intermediate Similarity NPC272898
0.7563 Intermediate Similarity NPC473036
0.7561 Intermediate Similarity NPC286347
0.7559 Intermediate Similarity NPC87662
0.7557 Intermediate Similarity NPC248703
0.7544 Intermediate Similarity NPC218383
0.7544 Intermediate Similarity NPC94906
0.7544 Intermediate Similarity NPC83709
0.7544 Intermediate Similarity NPC293890
0.7542 Intermediate Similarity NPC469845
0.7542 Intermediate Similarity NPC258323
0.7541 Intermediate Similarity NPC474734
0.7541 Intermediate Similarity NPC148458
0.7541 Intermediate Similarity NPC469794
0.7541 Intermediate Similarity NPC72772
0.754 Intermediate Similarity NPC227397
0.7522 Intermediate Similarity NPC253586
0.7522 Intermediate Similarity NPC190554
0.7522 Intermediate Similarity NPC10864
0.7521 Intermediate Similarity NPC49451
0.7521 Intermediate Similarity NPC265127
0.7521 Intermediate Similarity NPC198539

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC324253 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
0.8087 Intermediate Similarity NPD6373 Approved
0.8087 Intermediate Similarity NPD6372 Approved
0.8 Intermediate Similarity NPD7320 Approved
0.7982 Intermediate Similarity NPD5739 Approved
0.7982 Intermediate Similarity NPD6675 Approved
0.7982 Intermediate Similarity NPD7128 Approved
0.7982 Intermediate Similarity NPD6402 Approved
0.7949 Intermediate Similarity NPD6649 Approved
0.7949 Intermediate Similarity NPD6650 Approved
0.7881 Intermediate Similarity NPD8297 Approved
0.7845 Intermediate Similarity NPD6899 Approved
0.7845 Intermediate Similarity NPD6881 Approved
0.7797 Intermediate Similarity NPD8130 Phase 1
0.7759 Intermediate Similarity NPD5697 Approved
0.7759 Intermediate Similarity NPD5701 Approved
0.7731 Intermediate Similarity NPD6882 Approved
0.7717 Intermediate Similarity NPD7736 Approved
0.7712 Intermediate Similarity NPD6883 Approved
0.7712 Intermediate Similarity NPD7102 Approved
0.7712 Intermediate Similarity NPD7290 Approved
0.7647 Intermediate Similarity NPD6847 Approved
0.7647 Intermediate Similarity NPD6617 Approved
0.7647 Intermediate Similarity NPD6869 Approved
0.7627 Intermediate Similarity NPD6013 Approved
0.7627 Intermediate Similarity NPD6014 Approved
0.7627 Intermediate Similarity NPD6012 Approved
0.7623 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7581 Intermediate Similarity NPD6319 Approved
0.7542 Intermediate Similarity NPD6011 Approved
0.75 Intermediate Similarity NPD8293 Discontinued
0.75 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.748 Intermediate Similarity NPD7492 Approved
0.744 Intermediate Similarity NPD6054 Approved
0.744 Intermediate Similarity NPD6059 Approved
0.7422 Intermediate Similarity NPD6616 Approved
0.7402 Intermediate Similarity NPD8328 Phase 3
0.7387 Intermediate Similarity NPD8035 Phase 2
0.7387 Intermediate Similarity NPD8034 Phase 2
0.7377 Intermediate Similarity NPD4632 Approved
0.7373 Intermediate Similarity NPD6008 Approved
0.7368 Intermediate Similarity NPD4755 Approved
0.7368 Intermediate Similarity NPD6084 Phase 2
0.7368 Intermediate Similarity NPD6083 Phase 2
0.7364 Intermediate Similarity NPD7078 Approved
0.7339 Intermediate Similarity NPD6009 Approved
0.7323 Intermediate Similarity NPD6370 Approved
0.7287 Intermediate Similarity NPD7507 Approved
0.7266 Intermediate Similarity NPD7604 Phase 2
0.7258 Intermediate Similarity NPD6274 Approved
0.7252 Intermediate Similarity NPD7319 Approved
0.7244 Intermediate Similarity NPD5983 Phase 2
0.7244 Intermediate Similarity NPD6016 Approved
0.7244 Intermediate Similarity NPD6015 Approved
0.7241 Intermediate Similarity NPD5285 Approved
0.7241 Intermediate Similarity NPD5286 Approved
0.7241 Intermediate Similarity NPD4700 Approved
0.7241 Intermediate Similarity NPD4696 Approved
0.7222 Intermediate Similarity NPD7100 Approved
0.7222 Intermediate Similarity NPD7101 Approved
0.7217 Intermediate Similarity NPD7902 Approved
0.719 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD5988 Approved
0.7155 Intermediate Similarity NPD5696 Approved
0.7154 Intermediate Similarity NPD6336 Discontinued
0.7143 Intermediate Similarity NPD6335 Approved
0.7119 Intermediate Similarity NPD5211 Phase 2
0.7119 Intermediate Similarity NPD5224 Approved
0.7119 Intermediate Similarity NPD4633 Approved
0.7119 Intermediate Similarity NPD5225 Approved
0.7119 Intermediate Similarity NPD5226 Approved
0.7109 Intermediate Similarity NPD6909 Approved
0.7109 Intermediate Similarity NPD6908 Approved
0.7105 Intermediate Similarity NPD7748 Approved
0.7083 Intermediate Similarity NPD4767 Approved
0.7083 Intermediate Similarity NPD4768 Approved
0.7063 Intermediate Similarity NPD6317 Approved
0.7059 Intermediate Similarity NPD5174 Approved
0.7059 Intermediate Similarity NPD5175 Approved
0.7043 Intermediate Similarity NPD5695 Phase 3
0.7034 Intermediate Similarity NPD5223 Approved
0.7018 Intermediate Similarity NPD6399 Phase 3
0.7016 Intermediate Similarity NPD6053 Discontinued
0.7009 Intermediate Similarity NPD7638 Approved
0.7008 Intermediate Similarity NPD6313 Approved
0.7008 Intermediate Similarity NPD6314 Approved
0.7 Intermediate Similarity NPD5141 Approved
0.7 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.6992 Remote Similarity NPD4634 Approved
0.6977 Remote Similarity NPD8380 Approved
0.6977 Remote Similarity NPD8379 Approved
0.6977 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6977 Remote Similarity NPD8296 Approved
0.6977 Remote Similarity NPD8335 Approved
0.6977 Remote Similarity NPD8378 Approved
0.6967 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6967 Remote Similarity NPD4729 Approved
0.6967 Remote Similarity NPD4730 Approved
0.696 Remote Similarity NPD8133 Approved
0.6957 Remote Similarity NPD7900 Approved
0.6957 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6949 Remote Similarity NPD7640 Approved
0.6949 Remote Similarity NPD7639 Approved
0.693 Remote Similarity NPD7515 Phase 2
0.6917 Remote Similarity NPD4754 Approved
0.6917 Remote Similarity NPD6033 Approved
0.6899 Remote Similarity NPD8377 Approved
0.6899 Remote Similarity NPD8294 Approved
0.6875 Remote Similarity NPD7328 Approved
0.6875 Remote Similarity NPD7327 Approved
0.6855 Remote Similarity NPD5249 Phase 3
0.6855 Remote Similarity NPD5248 Approved
0.6855 Remote Similarity NPD5250 Approved
0.6855 Remote Similarity NPD5247 Approved
0.6855 Remote Similarity NPD5251 Approved
0.6846 Remote Similarity NPD8033 Approved
0.6838 Remote Similarity NPD4697 Phase 3
0.6833 Remote Similarity NPD7632 Discontinued
0.6829 Remote Similarity NPD5128 Approved
0.6822 Remote Similarity NPD7516 Approved
0.6786 Remote Similarity NPD6098 Approved
0.6754 Remote Similarity NPD6673 Approved
0.6754 Remote Similarity NPD6080 Approved
0.6754 Remote Similarity NPD6904 Approved
0.6754 Remote Similarity NPD4753 Phase 2
0.6754 Remote Similarity NPD5328 Approved
0.6752 Remote Similarity NPD6356 Clinical (unspecified phase)
0.675 Remote Similarity NPD1700 Approved
0.6748 Remote Similarity NPD6412 Phase 2
0.6724 Remote Similarity NPD4202 Approved
0.672 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6719 Remote Similarity NPD6868 Approved
0.6718 Remote Similarity NPD7503 Approved
0.6695 Remote Similarity NPD5221 Approved
0.6695 Remote Similarity NPD5222 Approved
0.6695 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5217 Approved
0.6667 Remote Similarity NPD6118 Approved
0.6667 Remote Similarity NPD6114 Approved
0.6667 Remote Similarity NPD5215 Approved
0.6667 Remote Similarity NPD7115 Discovery
0.6667 Remote Similarity NPD5737 Approved
0.6667 Remote Similarity NPD6115 Approved
0.6667 Remote Similarity NPD5216 Approved
0.6667 Remote Similarity NPD6672 Approved
0.6667 Remote Similarity NPD6697 Approved
0.664 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6639 Remote Similarity NPD5173 Approved
0.6638 Remote Similarity NPD6079 Approved
0.661 Remote Similarity NPD4629 Approved
0.661 Remote Similarity NPD5210 Approved
0.6587 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6587 Remote Similarity NPD5169 Approved
0.6587 Remote Similarity NPD5135 Approved
0.6574 Remote Similarity NPD6116 Phase 1
0.6535 Remote Similarity NPD5127 Approved
0.6522 Remote Similarity NPD6903 Approved
0.6518 Remote Similarity NPD4788 Approved
0.6496 Remote Similarity NPD5693 Phase 1
0.6496 Remote Similarity NPD6050 Approved
0.6491 Remote Similarity NPD7521 Approved
0.6491 Remote Similarity NPD3618 Phase 1
0.6491 Remote Similarity NPD7334 Approved
0.6491 Remote Similarity NPD5330 Approved
0.6491 Remote Similarity NPD7146 Approved
0.6491 Remote Similarity NPD6409 Approved
0.6491 Remote Similarity NPD6684 Approved
0.6481 Remote Similarity NPD6117 Approved
0.648 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6479 Remote Similarity NPD6334 Approved
0.6479 Remote Similarity NPD6333 Approved
0.6466 Remote Similarity NPD6921 Approved
0.646 Remote Similarity NPD4786 Approved
0.641 Remote Similarity NPD5692 Phase 3
0.6404 Remote Similarity NPD5329 Approved
0.6396 Remote Similarity NPD7525 Registered
0.6389 Remote Similarity NPD3703 Phase 2
0.6387 Remote Similarity NPD5282 Discontinued
0.6387 Remote Similarity NPD6001 Approved
0.6385 Remote Similarity NPD5167 Approved
0.6356 Remote Similarity NPD5694 Approved
0.6356 Remote Similarity NPD5281 Approved
0.6356 Remote Similarity NPD5284 Approved
0.6325 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6316 Remote Similarity NPD3665 Phase 1
0.6316 Remote Similarity NPD3666 Approved
0.6316 Remote Similarity NPD4197 Approved
0.6316 Remote Similarity NPD3133 Approved
0.6296 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6283 Remote Similarity NPD6435 Approved
0.6283 Remote Similarity NPD3667 Approved
0.625 Remote Similarity NPD6067 Discontinued
0.6239 Remote Similarity NPD3702 Approved
0.6222 Remote Similarity NPD8513 Phase 3
0.622 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6216 Remote Similarity NPD3617 Approved
0.6214 Remote Similarity NPD5956 Approved
0.6207 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6198 Remote Similarity NPD5654 Approved

Structure

External Identifiers

PubChem CID   57398302
ChEMBL   CHEMBL1941085
ZINC  

Physicochemical Properties

Molecular Weight:  868.46
ALogP:  -1.9288
MLogP:  5.2
XLogP:  2.577
# Rotatable Bonds:  22
Polar Surface Area:  212.42
# H-Bond Aceptor:  14
# H-Bond Donor:  4
# Rings:  9
# Heavy Atoms:  62

Download Data

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