Natural Product: NPC291154

Natural Product ID:  NPC291154
Common Name:   Collectotrichin A
IUPAC Name:   methyl 5-[[(1S,4aS,5R,6S,8aS)-6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate
Synonyms:  
Molecular Formula:   C28H42O7
Standard InCHIKey:  IUNGBSYMDFEAMS-KPRONASWSA-N
Standard InCHI:  InChI=1S/C28H42O7/c1-16-9-10-20-27(5,12-11-21(29)28(20,6)14-13-26(3,4)32)19(16)15-18-23(30)22(24(31)33-7)17(2)35-25(18)34-8/h19-21,29,32H,1,9-15H2,2-8H3/t19-,20-,21-,27-,28+/m0/s1
Canonical SMILES:  COC(=O)c1c(C)oc(c(c1=O)C[C@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@@H]([C@]2(C)CCC(O)(C)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
NPO10481 Coprosma tenuicaulis Species Rubiaceae Eukaryota UNPD*
NPO2884 Annona squamosa Species Annonaceae Eukaryota UNPD*
NPO5694 Siphonaria baconi Species Chytriomycetaceae Eukaryota UNPD*
NPO6656 Drosophyllum lusitanicum Species Drosophyllaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT29 Organism Rattus norvegicus Rattus norvegicus LD50 = 16 mg/kg 19042133

  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 NPC291154 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
0.8351 Intermediate Similarity NPC50070
0.8333 Intermediate Similarity NPC471727
0.8208 Intermediate Similarity NPC475570
0.8155 Intermediate Similarity NPC117685
0.8155 Intermediate Similarity NPC54705
0.8137 Intermediate Similarity NPC253826
0.8131 Intermediate Similarity NPC473483
0.8113 Intermediate Similarity NPC266570
0.8113 Intermediate Similarity NPC34768
0.8095 Intermediate Similarity NPC95899
0.8077 Intermediate Similarity NPC471412
0.8058 Intermediate Similarity NPC316598
0.8056 Intermediate Similarity NPC476759
0.8039 Intermediate Similarity NPC242848
0.8039 Intermediate Similarity NPC134072
0.8039 Intermediate Similarity NPC234993
0.8037 Intermediate Similarity NPC179380
0.8 Intermediate Similarity NPC476081
0.8 Intermediate Similarity NPC476769
0.8 Intermediate Similarity NPC472975
0.8 Intermediate Similarity NPC476890
0.7982 Intermediate Similarity NPC478209
0.7981 Intermediate Similarity NPC471413
0.7981 Intermediate Similarity NPC474012
0.7981 Intermediate Similarity NPC476299
0.7981 Intermediate Similarity NPC476767
0.7963 Intermediate Similarity NPC90946
0.7963 Intermediate Similarity NPC300614
0.7944 Intermediate Similarity NPC478208
0.7944 Intermediate Similarity NPC189863
0.7944 Intermediate Similarity NPC127609
0.7925 Intermediate Similarity NPC471208
0.7925 Intermediate Similarity NPC478057
0.7925 Intermediate Similarity NPC476889
0.7925 Intermediate Similarity NPC120321
0.7921 Intermediate Similarity NPC139692
0.7921 Intermediate Similarity NPC199543
0.7909 Intermediate Similarity NPC324683
0.7905 Intermediate Similarity NPC93744
0.7905 Intermediate Similarity NPC476888
0.79 Intermediate Similarity NPC51486
0.79 Intermediate Similarity NPC232202
0.789 Intermediate Similarity NPC31522
0.7885 Intermediate Similarity NPC108368
0.7885 Intermediate Similarity NPC57079
0.7879 Intermediate Similarity NPC104560
0.7876 Intermediate Similarity NPC474483
0.787 Intermediate Similarity NPC302788
0.787 Intermediate Similarity NPC330011
0.787 Intermediate Similarity NPC329048
0.7864 Intermediate Similarity NPC98874
0.7864 Intermediate Similarity NPC202833
0.7857 Intermediate Similarity NPC110861
0.7857 Intermediate Similarity NPC472986
0.7857 Intermediate Similarity NPC73038
0.7857 Intermediate Similarity NPC322159
0.7857 Intermediate Similarity NPC472985
0.785 Intermediate Similarity NPC471937
0.7843 Intermediate Similarity NPC91010
0.7838 Intermediate Similarity NPC90952
0.7838 Intermediate Similarity NPC4573
0.7838 Intermediate Similarity NPC277769
0.783 Intermediate Similarity NPC40918
0.783 Intermediate Similarity NPC471914
0.783 Intermediate Similarity NPC162973
0.7826 Intermediate Similarity NPC184555
0.7822 Intermediate Similarity NPC73457
0.7818 Intermediate Similarity NPC476766
0.7818 Intermediate Similarity NPC179642
0.7818 Intermediate Similarity NPC472666
0.781 Intermediate Similarity NPC251680
0.7807 Intermediate Similarity NPC146786
0.7798 Intermediate Similarity NPC151393
0.7798 Intermediate Similarity NPC476765
0.7788 Intermediate Similarity NPC320306
0.7788 Intermediate Similarity NPC44170
0.7788 Intermediate Similarity NPC475709
0.7788 Intermediate Similarity NPC89225
0.7788 Intermediate Similarity NPC53844
0.7788 Intermediate Similarity NPC268954
0.7788 Intermediate Similarity NPC287668
0.7768 Intermediate Similarity NPC122056
0.7768 Intermediate Similarity NPC157441
0.7768 Intermediate Similarity NPC478212
0.7767 Intermediate Similarity NPC148523
0.7767 Intermediate Similarity NPC266899
0.7757 Intermediate Similarity NPC475526
0.7757 Intermediate Similarity NPC329345
0.7757 Intermediate Similarity NPC320154
0.7757 Intermediate Similarity NPC45897
0.7757 Intermediate Similarity NPC112009
0.7757 Intermediate Similarity NPC471938
0.7757 Intermediate Similarity NPC473283
0.7745 Intermediate Similarity NPC472303
0.7745 Intermediate Similarity NPC272075
0.7745 Intermediate Similarity NPC214756
0.7745 Intermediate Similarity NPC271652
0.7745 Intermediate Similarity NPC295643
0.7736 Intermediate Similarity NPC168319
0.7736 Intermediate Similarity NPC194028
0.7736 Intermediate Similarity NPC471075
0.7736 Intermediate Similarity NPC282524
0.7727 Intermediate Similarity NPC475065
0.7727 Intermediate Similarity NPC478210
0.7723 Intermediate Similarity NPC476369
0.7723 Intermediate Similarity NPC8062
0.7723 Intermediate Similarity NPC161638
0.7723 Intermediate Similarity NPC476437
0.7714 Intermediate Similarity NPC473154
0.7714 Intermediate Similarity NPC478056
0.7714 Intermediate Similarity NPC278673
0.7714 Intermediate Similarity NPC218107
0.7712 Intermediate Similarity NPC32868
0.7712 Intermediate Similarity NPC241456
0.7708 Intermediate Similarity NPC40228
0.7706 Intermediate Similarity NPC67321
0.7706 Intermediate Similarity NPC187435
0.7706 Intermediate Similarity NPC263729
0.77 Intermediate Similarity NPC143025
0.7699 Intermediate Similarity NPC147912
0.7699 Intermediate Similarity NPC67259
0.7692 Intermediate Similarity NPC240673
0.7692 Intermediate Similarity NPC167193
0.7692 Intermediate Similarity NPC7124
0.7692 Intermediate Similarity NPC471153
0.7692 Intermediate Similarity NPC472806
0.7692 Intermediate Similarity NPC17578
0.7692 Intermediate Similarity NPC29952
0.7685 Intermediate Similarity NPC476764
0.7685 Intermediate Similarity NPC476763
0.7685 Intermediate Similarity NPC222161
0.7679 Intermediate Similarity NPC12046
0.7679 Intermediate Similarity NPC194951
0.7677 Intermediate Similarity NPC477479
0.7677 Intermediate Similarity NPC477478
0.7672 Intermediate Similarity NPC476127
0.7672 Intermediate Similarity NPC476150
0.767 Intermediate Similarity NPC84893
0.767 Intermediate Similarity NPC47853
0.767 Intermediate Similarity NPC105490
0.767 Intermediate Similarity NPC57117
0.767 Intermediate Similarity NPC470957
0.767 Intermediate Similarity NPC470958
0.767 Intermediate Similarity NPC476415
0.7664 Intermediate Similarity NPC273005
0.7664 Intermediate Similarity NPC114540
0.7664 Intermediate Similarity NPC137430
0.7664 Intermediate Similarity NPC165250
0.7664 Intermediate Similarity NPC32577
0.7664 Intermediate Similarity NPC31058
0.7664 Intermediate Similarity NPC80781
0.7664 Intermediate Similarity NPC469606
0.7664 Intermediate Similarity NPC155332
0.7658 Intermediate Similarity NPC16270
0.7658 Intermediate Similarity NPC478211
0.7658 Intermediate Similarity NPC474567
0.7652 Intermediate Similarity NPC113448
0.7647 Intermediate Similarity NPC4036
0.7647 Intermediate Similarity NPC472814
0.7647 Intermediate Similarity NPC473944
0.7647 Intermediate Similarity NPC65120
0.7647 Intermediate Similarity NPC233455
0.7647 Intermediate Similarity NPC145067
0.7647 Intermediate Similarity NPC177037
0.7647 Intermediate Similarity NPC472978
0.7647 Intermediate Similarity NPC158030
0.7647 Intermediate Similarity NPC78594
0.7647 Intermediate Similarity NPC289479
0.7647 Intermediate Similarity NPC329842
0.7642 Intermediate Similarity NPC474718
0.7642 Intermediate Similarity NPC324841
0.7642 Intermediate Similarity NPC306856
0.7642 Intermediate Similarity NPC475156
0.7642 Intermediate Similarity NPC327431
0.7642 Intermediate Similarity NPC473576
0.7642 Intermediate Similarity NPC201406
0.7642 Intermediate Similarity NPC470074
0.7636 Intermediate Similarity NPC306265
0.7636 Intermediate Similarity NPC325054
0.7636 Intermediate Similarity NPC392
0.7636 Intermediate Similarity NPC177524
0.7636 Intermediate Similarity NPC219900
0.7636 Intermediate Similarity NPC189075
0.7636 Intermediate Similarity NPC275539
0.7636 Intermediate Similarity NPC318363
0.7636 Intermediate Similarity NPC475418
0.7636 Intermediate Similarity NPC473482
0.7636 Intermediate Similarity NPC476802
0.7636 Intermediate Similarity NPC89171
0.7636 Intermediate Similarity NPC322903
0.7632 Intermediate Similarity NPC471816
0.7632 Intermediate Similarity NPC72772
0.7632 Intermediate Similarity NPC469794
0.7627 Intermediate Similarity NPC204812
0.7627 Intermediate Similarity NPC55602
0.7624 Intermediate Similarity NPC472973
0.7619 Intermediate Similarity NPC151681
0.7619 Intermediate Similarity NPC472851
0.7619 Intermediate Similarity NPC478233
0.7619 Intermediate Similarity NPC108078

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC291154 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
0.7885 Intermediate Similarity NPD7638 Approved
0.781 Intermediate Similarity NPD7639 Approved
0.781 Intermediate Similarity NPD7640 Approved
0.7647 Intermediate Similarity NPD7515 Phase 2
0.7636 Intermediate Similarity NPD6686 Approved
0.7565 Intermediate Similarity NPD7115 Discovery
0.75 Intermediate Similarity NPD7748 Approved
0.7383 Intermediate Similarity NPD4225 Approved
0.7339 Intermediate Similarity NPD7632 Discontinued
0.7317 Intermediate Similarity NPD7319 Approved
0.729 Intermediate Similarity NPD7902 Approved
0.7257 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7217 Intermediate Similarity NPD6882 Approved
0.7213 Intermediate Similarity NPD7507 Approved
0.7157 Intermediate Similarity NPD3618 Phase 1
0.7143 Intermediate Similarity NPD6402 Approved
0.7143 Intermediate Similarity NPD7128 Approved
0.7143 Intermediate Similarity NPD5739 Approved
0.7143 Intermediate Similarity NPD6675 Approved
0.7131 Intermediate Similarity NPD7492 Approved
0.7119 Intermediate Similarity NPD6009 Approved
0.7115 Intermediate Similarity NPD5328 Approved
0.71 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD6054 Approved
0.7083 Intermediate Similarity NPD6059 Approved
0.7073 Intermediate Similarity NPD6616 Approved
0.7049 Intermediate Similarity NPD8328 Phase 3
0.7043 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7025 Intermediate Similarity NPD7503 Approved
0.7018 Intermediate Similarity NPD6881 Approved
0.7018 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7018 Intermediate Similarity NPD6899 Approved
0.7018 Intermediate Similarity NPD7320 Approved
0.7016 Intermediate Similarity NPD7078 Approved
0.7016 Intermediate Similarity NPD8293 Discontinued
0.7009 Intermediate Similarity NPD7900 Approved
0.7009 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.6981 Remote Similarity NPD6079 Approved
0.6972 Remote Similarity NPD6084 Phase 2
0.6972 Remote Similarity NPD6083 Phase 2
0.6967 Remote Similarity NPD6370 Approved
0.696 Remote Similarity NPD7736 Approved
0.6957 Remote Similarity NPD6372 Approved
0.6957 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6957 Remote Similarity NPD6373 Approved
0.693 Remote Similarity NPD6412 Phase 2
0.693 Remote Similarity NPD5697 Approved
0.693 Remote Similarity NPD5701 Approved
0.6923 Remote Similarity NPD6053 Discontinued
0.6917 Remote Similarity NPD7328 Approved
0.6917 Remote Similarity NPD7327 Approved
0.6916 Remote Similarity NPD5778 Approved
0.6916 Remote Similarity NPD5779 Approved
0.6916 Remote Similarity NPD4202 Approved
0.6916 Remote Similarity NPD6399 Phase 3
0.6897 Remote Similarity NPD6883 Approved
0.6897 Remote Similarity NPD7102 Approved
0.6897 Remote Similarity NPD7290 Approved
0.6893 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6887 Remote Similarity NPD5785 Approved
0.6885 Remote Similarity NPD6016 Approved
0.6885 Remote Similarity NPD6015 Approved
0.687 Remote Similarity NPD6011 Approved
0.6864 Remote Similarity NPD8133 Approved
0.6864 Remote Similarity NPD4632 Approved
0.686 Remote Similarity NPD7516 Approved
0.6838 Remote Similarity NPD6869 Approved
0.6838 Remote Similarity NPD8130 Phase 1
0.6838 Remote Similarity NPD6847 Approved
0.6838 Remote Similarity NPD6617 Approved
0.6838 Remote Similarity NPD6649 Approved
0.6838 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6838 Remote Similarity NPD6650 Approved
0.6829 Remote Similarity NPD5988 Approved
0.6827 Remote Similarity NPD7334 Approved
0.6827 Remote Similarity NPD7146 Approved
0.6827 Remote Similarity NPD6684 Approved
0.6827 Remote Similarity NPD7521 Approved
0.6827 Remote Similarity NPD5330 Approved
0.6827 Remote Similarity NPD6409 Approved
0.6827 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6822 Remote Similarity NPD6411 Approved
0.6818 Remote Similarity NPD4755 Approved
0.681 Remote Similarity NPD6012 Approved
0.681 Remote Similarity NPD6014 Approved
0.681 Remote Similarity NPD6013 Approved
0.6803 Remote Similarity NPD8377 Approved
0.6803 Remote Similarity NPD8294 Approved
0.6803 Remote Similarity NPD6319 Approved
0.6796 Remote Similarity NPD3665 Phase 1
0.6796 Remote Similarity NPD4786 Approved
0.6796 Remote Similarity NPD3133 Approved
0.6796 Remote Similarity NPD3666 Approved
0.6783 Remote Similarity NPD5954 Clinical (unspecified phase)
0.678 Remote Similarity NPD8297 Approved
0.6765 Remote Similarity NPD3667 Approved
0.6762 Remote Similarity NPD3573 Approved
0.6752 Remote Similarity NPD4634 Approved
0.6748 Remote Similarity NPD8380 Approved
0.6748 Remote Similarity NPD8335 Approved
0.6748 Remote Similarity NPD8379 Approved
0.6748 Remote Similarity NPD8296 Approved
0.6748 Remote Similarity NPD8033 Approved
0.6748 Remote Similarity NPD8378 Approved
0.6733 Remote Similarity NPD4695 Discontinued
0.6731 Remote Similarity NPD1694 Approved
0.6727 Remote Similarity NPD5221 Approved
0.6727 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6727 Remote Similarity NPD5222 Approved
0.6727 Remote Similarity NPD4697 Phase 3
0.6726 Remote Similarity NPD5211 Phase 2
0.6698 Remote Similarity NPD6903 Approved
0.6698 Remote Similarity NPD5737 Approved
0.6698 Remote Similarity NPD6672 Approved
0.6698 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6696 Remote Similarity NPD5286 Approved
0.6696 Remote Similarity NPD5285 Approved
0.6696 Remote Similarity NPD4700 Approved
0.6696 Remote Similarity NPD4696 Approved
0.6696 Remote Similarity NPD6008 Approved
0.6694 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6693 Remote Similarity NPD6033 Approved
0.6667 Remote Similarity NPD5173 Approved
0.6667 Remote Similarity NPD8035 Phase 2
0.6667 Remote Similarity NPD8034 Phase 2
0.6667 Remote Similarity NPD5693 Phase 1
0.6667 Remote Similarity NPD7637 Suspended
0.6637 Remote Similarity NPD5223 Approved
0.6636 Remote Similarity NPD4753 Phase 2
0.6636 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6636 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6636 Remote Similarity NPD6101 Approved
0.6636 Remote Similarity NPD5695 Phase 3
0.6636 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6613 Remote Similarity NPD8513 Phase 3
0.661 Remote Similarity NPD6371 Approved
0.6609 Remote Similarity NPD5141 Approved
0.6607 Remote Similarity NPD5696 Approved
0.6579 Remote Similarity NPD5226 Approved
0.6579 Remote Similarity NPD5225 Approved
0.6579 Remote Similarity NPD4633 Approved
0.6579 Remote Similarity NPD5224 Approved
0.6574 Remote Similarity NPD46 Approved
0.6574 Remote Similarity NPD6698 Approved
0.6545 Remote Similarity NPD5282 Discontinued
0.6538 Remote Similarity NPD4788 Approved
0.6535 Remote Similarity NPD6697 Approved
0.6535 Remote Similarity NPD6118 Approved
0.6535 Remote Similarity NPD6115 Approved
0.6535 Remote Similarity NPD6114 Approved
0.6522 Remote Similarity NPD5175 Approved
0.6522 Remote Similarity NPD4754 Approved
0.6522 Remote Similarity NPD5174 Approved
0.6509 Remote Similarity NPD4519 Discontinued
0.6509 Remote Similarity NPD4623 Approved
0.6509 Remote Similarity NPD5279 Phase 3
0.6508 Remote Similarity NPD7604 Phase 2
0.6508 Remote Similarity NPD6067 Discontinued
0.6504 Remote Similarity NPD6335 Approved
0.6491 Remote Similarity NPD5344 Discontinued
0.6486 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6481 Remote Similarity NPD6904 Approved
0.6481 Remote Similarity NPD6080 Approved
0.6481 Remote Similarity NPD6673 Approved
0.648 Remote Similarity NPD8516 Approved
0.648 Remote Similarity NPD5983 Phase 2
0.648 Remote Similarity NPD8515 Approved
0.648 Remote Similarity NPD8517 Approved
0.6476 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6475 Remote Similarity NPD6274 Approved
0.6475 Remote Similarity NPD6868 Approved
0.646 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6452 Remote Similarity NPD7101 Approved
0.6452 Remote Similarity NPD7100 Approved
0.6442 Remote Similarity NPD4221 Approved
0.6442 Remote Similarity NPD4223 Phase 3
0.6423 Remote Similarity NPD6317 Approved
0.6417 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6415 Remote Similarity NPD5363 Approved
0.6415 Remote Similarity NPD5329 Approved
0.641 Remote Similarity NPD4767 Approved
0.641 Remote Similarity NPD4768 Approved
0.6408 Remote Similarity NPD7525 Registered
0.6406 Remote Similarity NPD6336 Discontinued
0.6373 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6373 Remote Similarity NPD3617 Approved
0.6371 Remote Similarity NPD6313 Approved
0.6371 Remote Similarity NPD6314 Approved
0.6364 Remote Similarity NPD5284 Approved
0.6364 Remote Similarity NPD5281 Approved
0.6349 Remote Similarity NPD6909 Approved
0.6349 Remote Similarity NPD6921 Approved
0.6349 Remote Similarity NPD6908 Approved
0.6346 Remote Similarity NPD5369 Approved
0.6339 Remote Similarity NPD4629 Approved
0.6339 Remote Similarity NPD5210 Approved
0.6337 Remote Similarity NPD6117 Approved
0.633 Remote Similarity NPD6051 Approved
0.6321 Remote Similarity NPD4197 Approved
0.6321 Remote Similarity NPD3668 Phase 3

Structure

External Identifiers

PubChem CID   93332
ChEMBL   CHEMBL456258
ZINC  

Physicochemical Properties

Molecular Weight:  490.29
ALogP:  1.2371
MLogP:  3.77
XLogP:  4.984
# Rotatable Bonds:  17
Polar Surface Area:  102.29
# H-Bond Aceptor:  7
# H-Bond Donor:  2
# Rings:  3
# Heavy Atoms:  35

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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