Natural Product: NPC467022

Natural Product ID:  NPC467022
Common Name:   Dehydrocrambine A
IUPAC Name:   4-(diaminomethylideneamino)butyl 1-imino-3-undecyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carboxylate
Synonyms:  
Molecular Formula:   C24H42N6O2
Standard InCHIKey:  KRUORMCKORWKOO-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C24H42N6O2/c1-2-3-4-5-6-7-8-9-10-14-19-21(20-15-13-17-30(20)24(27)29-19)22(31)32-18-12-11-16-28-23(25)26/h27H,2-18H2,1H3,(H4,25,26,28)
Canonical SMILES:  CCCCCCCCCCCc1nc(=N)n2c(c1C(=O)OCCCCNC(=N)N)CCC2
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
NPO32454 monanchora sp. Species Crambeidae Eukaryota PMID[14640525]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 35000 nM 14640525

  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 NPC467022 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
0.9333 High Similarity NPC469423
0.8305 Intermediate Similarity NPC469387
0.7561 Intermediate Similarity NPC324722
0.7561 Intermediate Similarity NPC311244
0.7561 Intermediate Similarity NPC198644
0.7064 Intermediate Similarity NPC469424
0.6637 Remote Similarity NPC472736
0.6357 Remote Similarity NPC142761
0.6261 Remote Similarity NPC476449
0.6154 Remote Similarity NPC477519
0.6148 Remote Similarity NPC261730
0.598 Remote Similarity NPC472735
0.597 Remote Similarity NPC473249
0.595 Remote Similarity NPC469895
0.5923 Remote Similarity NPC471261
0.5873 Remote Similarity NPC147238
0.5847 Remote Similarity NPC471257
0.584 Remote Similarity NPC469388
0.584 Remote Similarity NPC469389
0.584 Remote Similarity NPC472737
0.5798 Remote Similarity NPC472162
0.5726 Remote Similarity NPC471259
0.5714 Remote Similarity NPC245534
0.5667 Remote Similarity NPC241426
0.5649 Remote Similarity NPC477121
0.563 Remote Similarity NPC150041
0.5615 Remote Similarity NPC471645
0.5614 Remote Similarity NPC130436
0.5614 Remote Similarity NPC469860
0.5614 Remote Similarity NPC469861
0.561 Remote Similarity NPC471258
0.5603 Remote Similarity NPC304455

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC467022 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
0.626 Remote Similarity NPD4816 Clinical (unspecified phase)
0.6016 Remote Similarity NPD6935 Phase 3
0.6016 Remote Similarity NPD6936 Clinical (unspecified phase)
0.597 Remote Similarity NPD7747 Phase 1
0.597 Remote Similarity NPD7746 Phase 1
0.5969 Remote Similarity NPD6918 Phase 1
0.5954 Remote Similarity NPD7739 Clinical (unspecified phase)
0.595 Remote Similarity NPD2259 Approved
0.595 Remote Similarity NPD2258 Approved
0.5909 Remote Similarity NPD7624 Clinical (unspecified phase)
0.5909 Remote Similarity NPD7623 Phase 3
0.5692 Remote Similarity NPD869 Approved

Structure

External Identifiers

PubChem CID   3011699
ChEMBL   CHEMBL462454
ZINC  

Physicochemical Properties

Molecular Weight:  446.34
ALogP:  -4.5247
MLogP:  3.22
XLogP:  6.485
# Rotatable Bonds:  20
Polar Surface Area:  127.65
# H-Bond Aceptor:  8
# H-Bond Donor:  4
# Rings:  2
# Heavy Atoms:  32

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Similar NPs/Drugs