Natural Product: NPC474105

Natural Product ID:  NPC474105
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C20H30O
Standard InCHIKey:  DVXUPVLGDAAEFK-WBKRPPKXSA-N
Standard InCHI:  InChI=1S/C20H30O/c1-17(2)14-5-8-20-10-13-12(19(13,4)11-20)9-15(20)18(14,3)7-6-16(17)21/h12-15H,5-11H2,1-4H3/t12-,13+,14+,15+,18-,19+,20+/m1/s1
Canonical SMILES:  O=C1CC[C@@]2([C@H](C1(C)C)CC[C@]13[C@H]2C[C@@H]2[C@H](C1)[C@]2(C3)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
NPO12671 Croton zambesicus Species Euphorbiaceae Eukaryota PMID[17547457]
NPO21790 Croton insularis Species Euphorbiaceae Eukaryota PMID[15104505]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT165 Cell Line HeLa Homo sapiens IC50 = 33500 nM PubChem BioAssay data set
NPT177 Tissue Aorta Rattus norvegicus IC50 > 80000 nM 21807513
NPT137 Cell Line L1210 Mus musculus IC50 = 103000 nM 17618115
NPT177 Tissue Aorta Rattus norvegicus Activity = 65.6 % 22264115
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC90 = 173000 nM 18710917
NPT165 Cell Line HeLa Homo sapiens IC50 = 131000 nM 18973387

  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 NPC474105 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
0.9434 High Similarity NPC184819
0.9259 High Similarity NPC151464
0.9259 High Similarity NPC143597
0.9245 High Similarity NPC53245
0.9245 High Similarity NPC288296
0.8525 High Similarity NPC96812
0.8525 High Similarity NPC107704
0.8525 High Similarity NPC39462
0.8525 High Similarity NPC189917
0.8525 High Similarity NPC168824
0.8333 Intermediate Similarity NPC274182
0.8269 Intermediate Similarity NPC98246
0.8269 Intermediate Similarity NPC285814
0.8269 Intermediate Similarity NPC83187
0.8125 Intermediate Similarity NPC477857
0.8125 Intermediate Similarity NPC474962
0.807 Intermediate Similarity NPC307063
0.8 Intermediate Similarity NPC477856
0.8 Intermediate Similarity NPC214770
0.7963 Intermediate Similarity NPC293343
0.7963 Intermediate Similarity NPC247786
0.7963 Intermediate Similarity NPC258672
0.7937 Intermediate Similarity NPC43300
0.7879 Intermediate Similarity NPC473267
0.7812 Intermediate Similarity NPC130459
0.7812 Intermediate Similarity NPC474221
0.7812 Intermediate Similarity NPC478180
0.7778 Intermediate Similarity NPC294440
0.7761 Intermediate Similarity NPC474123
0.7692 Intermediate Similarity NPC473225
0.7667 Intermediate Similarity NPC127798
0.7593 Intermediate Similarity NPC131981
0.7593 Intermediate Similarity NPC40249
0.7593 Intermediate Similarity NPC173996
0.7536 Intermediate Similarity NPC255650
0.7536 Intermediate Similarity NPC273366
0.7463 Intermediate Similarity NPC40574
0.7463 Intermediate Similarity NPC108131
0.7463 Intermediate Similarity NPC477850
0.7424 Intermediate Similarity NPC20610
0.7391 Intermediate Similarity NPC255021
0.7385 Intermediate Similarity NPC42060
0.7385 Intermediate Similarity NPC323005
0.7385 Intermediate Similarity NPC477931
0.7385 Intermediate Similarity NPC268736
0.7353 Intermediate Similarity NPC151018
0.7353 Intermediate Similarity NPC197701
0.7353 Intermediate Similarity NPC110615
0.7353 Intermediate Similarity NPC156277
0.7353 Intermediate Similarity NPC58057
0.7353 Intermediate Similarity NPC320549
0.7344 Intermediate Similarity NPC128608
0.7324 Intermediate Similarity NPC264602
0.7324 Intermediate Similarity NPC475031
0.7313 Intermediate Similarity NPC324607
0.7313 Intermediate Similarity NPC182815
0.7313 Intermediate Similarity NPC327728
0.7313 Intermediate Similarity NPC196197
0.7313 Intermediate Similarity NPC321732
0.7313 Intermediate Similarity NPC213178
0.7313 Intermediate Similarity NPC131892
0.7313 Intermediate Similarity NPC6120
0.7286 Intermediate Similarity NPC72444
0.7246 Intermediate Similarity NPC232112
0.7246 Intermediate Similarity NPC310766
0.7222 Intermediate Similarity NPC478128
0.7206 Intermediate Similarity NPC307176
0.7206 Intermediate Similarity NPC159577
0.7206 Intermediate Similarity NPC282593
0.7206 Intermediate Similarity NPC476731
0.7206 Intermediate Similarity NPC35734
0.7183 Intermediate Similarity NPC69408
0.717 Intermediate Similarity NPC18397
0.7164 Intermediate Similarity NPC474954
0.7143 Intermediate Similarity NPC254340
0.7143 Intermediate Similarity NPC20017
0.7143 Intermediate Similarity NPC270042
0.7143 Intermediate Similarity NPC472854
0.7143 Intermediate Similarity NPC159497
0.7123 Intermediate Similarity NPC52951
0.7115 Intermediate Similarity NPC45270
0.7115 Intermediate Similarity NPC215118
0.7115 Intermediate Similarity NPC59570
0.7115 Intermediate Similarity NPC135077
0.7101 Intermediate Similarity NPC305501
0.7101 Intermediate Similarity NPC234707
0.7101 Intermediate Similarity NPC115023
0.7101 Intermediate Similarity NPC126642
0.7101 Intermediate Similarity NPC472309
0.7101 Intermediate Similarity NPC89310
0.7101 Intermediate Similarity NPC470078
0.7059 Intermediate Similarity NPC319671
0.7059 Intermediate Similarity NPC64466
0.7059 Intermediate Similarity NPC469941
0.7059 Intermediate Similarity NPC476734
0.7059 Intermediate Similarity NPC252032
0.7059 Intermediate Similarity NPC139397
0.7042 Intermediate Similarity NPC21220
0.7042 Intermediate Similarity NPC125767
0.7042 Intermediate Similarity NPC293803
0.7042 Intermediate Similarity NPC195155
0.7042 Intermediate Similarity NPC97534
0.7042 Intermediate Similarity NPC472311
0.7042 Intermediate Similarity NPC174964
0.7037 Intermediate Similarity NPC171783
0.7 Intermediate Similarity NPC303613
0.7 Intermediate Similarity NPC474228
0.7 Intermediate Similarity NPC251705
0.6957 Remote Similarity NPC2634
0.6957 Remote Similarity NPC265782
0.6957 Remote Similarity NPC477929
0.6957 Remote Similarity NPC260040
0.6957 Remote Similarity NPC251929
0.6944 Remote Similarity NPC472487
0.6944 Remote Similarity NPC475742
0.6944 Remote Similarity NPC472486
0.6944 Remote Similarity NPC5767
0.6933 Remote Similarity NPC77311
0.6933 Remote Similarity NPC469745
0.6923 Remote Similarity NPC472306
0.6901 Remote Similarity NPC167702
0.6901 Remote Similarity NPC280026
0.6901 Remote Similarity NPC133922
0.6857 Remote Similarity NPC54123
0.6857 Remote Similarity NPC223187
0.6857 Remote Similarity NPC469940
0.6857 Remote Similarity NPC5701
0.6849 Remote Similarity NPC470557
0.6849 Remote Similarity NPC221420
0.6849 Remote Similarity NPC477918
0.6849 Remote Similarity NPC474404
0.6849 Remote Similarity NPC91665
0.6849 Remote Similarity NPC23884
0.6842 Remote Similarity NPC477858
0.6818 Remote Similarity NPC469662
0.6806 Remote Similarity NPC24014
0.6806 Remote Similarity NPC27349
0.6806 Remote Similarity NPC212733
0.6806 Remote Similarity NPC159789
0.68 Remote Similarity NPC477851
0.6765 Remote Similarity NPC220210
0.6765 Remote Similarity NPC20181
0.6761 Remote Similarity NPC470044
0.6761 Remote Similarity NPC52667
0.6761 Remote Similarity NPC470045
0.6757 Remote Similarity NPC185465
0.6757 Remote Similarity NPC63020
0.6753 Remote Similarity NPC15821
0.6753 Remote Similarity NPC472744
0.6731 Remote Similarity NPC223315
0.6712 Remote Similarity NPC20466
0.6712 Remote Similarity NPC471046
0.6712 Remote Similarity NPC4209
0.6711 Remote Similarity NPC12933
0.6667 Remote Similarity NPC281203
0.6667 Remote Similarity NPC142754
0.6667 Remote Similarity NPC31302
0.6667 Remote Similarity NPC245029
0.6667 Remote Similarity NPC477930
0.6667 Remote Similarity NPC260319
0.6667 Remote Similarity NPC215843
0.6667 Remote Similarity NPC178025
0.6667 Remote Similarity NPC202118
0.6667 Remote Similarity NPC469724
0.6667 Remote Similarity NPC296697
0.6667 Remote Similarity NPC103647
0.6667 Remote Similarity NPC39157
0.6667 Remote Similarity NPC470956
0.6667 Remote Similarity NPC31187
0.6667 Remote Similarity NPC320144
0.6667 Remote Similarity NPC2568
0.6667 Remote Similarity NPC309852
0.6667 Remote Similarity NPC192744
0.6667 Remote Similarity NPC180777
0.6667 Remote Similarity NPC474996
0.6667 Remote Similarity NPC319909
0.6667 Remote Similarity NPC201459
0.6667 Remote Similarity NPC16287
0.6667 Remote Similarity NPC82477
0.6667 Remote Similarity NPC197238
0.6667 Remote Similarity NPC475977
0.6667 Remote Similarity NPC181743
0.6667 Remote Similarity NPC100917
0.6623 Remote Similarity NPC271163
0.6622 Remote Similarity NPC477919
0.6622 Remote Similarity NPC143133
0.6622 Remote Similarity NPC212661
0.6622 Remote Similarity NPC207010
0.6622 Remote Similarity NPC298168
0.6622 Remote Similarity NPC180199
0.6622 Remote Similarity NPC471035
0.6622 Remote Similarity NPC317913
0.6622 Remote Similarity NPC66105
0.6622 Remote Similarity NPC106078
0.6613 Remote Similarity NPC200258
0.6582 Remote Similarity NPC60350
0.6582 Remote Similarity NPC76518
0.6579 Remote Similarity NPC472853
0.6579 Remote Similarity NPC474509
0.6579 Remote Similarity NPC470609

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC474105 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
0.7692 Intermediate Similarity NPD5360 Phase 3
0.7692 Intermediate Similarity NPD5361 Clinical (unspecified phase)
0.7656 Intermediate Similarity NPD4224 Phase 2
0.7593 Intermediate Similarity NPD345 Approved
0.7593 Intermediate Similarity NPD344 Approved
0.7593 Intermediate Similarity NPD343 Approved
0.75 Intermediate Similarity NPD3171 Clinical (unspecified phase)
0.7463 Intermediate Similarity NPD4789 Approved
0.7353 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.7353 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.7353 Intermediate Similarity NPD4758 Discontinued
0.7353 Intermediate Similarity NPD6081 Approved
0.7313 Intermediate Similarity NPD3698 Phase 2
0.7313 Intermediate Similarity NPD3700 Clinical (unspecified phase)
0.7313 Intermediate Similarity NPD3699 Clinical (unspecified phase)
0.7206 Intermediate Similarity NPD4747 Approved
0.7206 Intermediate Similarity NPD4244 Approved
0.7206 Intermediate Similarity NPD4245 Approved
0.7164 Intermediate Similarity NPD3621 Clinical (unspecified phase)
0.7101 Intermediate Similarity NPD5777 Approved
0.7059 Intermediate Similarity NPD4137 Phase 3
0.6957 Remote Similarity NPD4691 Approved
0.6901 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6806 Remote Similarity NPD3703 Phase 2
0.6757 Remote Similarity NPD5364 Discontinued
0.6712 Remote Similarity NPD6117 Approved
0.6667 Remote Similarity NPD4687 Approved
0.6667 Remote Similarity NPD5733 Approved
0.6667 Remote Similarity NPD4058 Approved
0.6622 Remote Similarity NPD6116 Phase 1
0.662 Remote Similarity NPD5276 Approved
0.6575 Remote Similarity NPD3702 Approved
0.6533 Remote Similarity NPD3671 Phase 1
0.6533 Remote Similarity NPD6697 Approved
0.6533 Remote Similarity NPD6115 Approved
0.6533 Remote Similarity NPD6118 Approved
0.6533 Remote Similarity NPD4777 Suspended
0.6533 Remote Similarity NPD4776 Phase 2
0.6533 Remote Similarity NPD6114 Approved
0.6329 Remote Similarity NPD4788 Approved
0.6316 Remote Similarity NPD3617 Approved
0.6203 Remote Similarity NPD4221 Approved
0.6203 Remote Similarity NPD4223 Phase 3
0.6076 Remote Similarity NPD4139 Approved
0.6076 Remote Similarity NPD4692 Approved
0.6049 Remote Similarity NPD4197 Approved
0.6049 Remote Similarity NPD4786 Approved
0.6026 Remote Similarity NPD7155 Clinical (unspecified phase)
0.6 Remote Similarity NPD3667 Approved
0.5976 Remote Similarity NPD5329 Approved
0.5976 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5904 Remote Similarity NPD5205 Approved
0.5904 Remote Similarity NPD4138 Approved
0.5904 Remote Similarity NPD6098 Approved
0.5904 Remote Similarity NPD4693 Phase 3
0.5904 Remote Similarity NPD4689 Approved
0.5904 Remote Similarity NPD4690 Approved
0.5904 Remote Similarity NPD4688 Approved
0.5854 Remote Similarity NPD3665 Phase 1
0.5854 Remote Similarity NPD3133 Approved
0.5854 Remote Similarity NPD3666 Approved
0.5854 Remote Similarity NPD3668 Phase 3
0.5795 Remote Similarity NPD6001 Approved
0.5765 Remote Similarity NPD6672 Approved
0.5765 Remote Similarity NPD5737 Approved
0.5765 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5765 Remote Similarity NPD5208 Approved
0.5732 Remote Similarity NPD3527 Clinical (unspecified phase)
0.573 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5714 Remote Similarity NPD7146 Approved
0.5714 Remote Similarity NPD5690 Phase 2
0.5714 Remote Similarity NPD6684 Approved
0.5714 Remote Similarity NPD6409 Approved
0.5714 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5714 Remote Similarity NPD3618 Phase 1
0.5714 Remote Similarity NPD7521 Approved
0.5714 Remote Similarity NPD5330 Approved
0.5714 Remote Similarity NPD4694 Approved
0.5714 Remote Similarity NPD7334 Approved
0.5714 Remote Similarity NPD5280 Approved
0.5698 Remote Similarity NPD6904 Approved
0.5698 Remote Similarity NPD6080 Approved
0.5698 Remote Similarity NPD6673 Approved
0.5698 Remote Similarity NPD5328 Approved
0.5698 Remote Similarity NPD4753 Phase 2
0.5682 Remote Similarity NPD5133 Approved
0.5679 Remote Similarity NPD8028 Phase 2
0.5676 Remote Similarity NPD4267 Clinical (unspecified phase)
0.56 Remote Similarity NPD4787 Phase 1

Structure

External Identifiers

PubChem CID   44566738
ChEMBL   CHEMBL461825
ZINC  

Physicochemical Properties

Molecular Weight:  286.23
ALogP:  1.7496
MLogP:  3.55
XLogP:  6.566
# Rotatable Bonds:  4
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  21

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Similar NPs/Drugs