Natural Product: NPC46648

Natural Product ID:  NPC46648
Common Name:   3-Methylsulfanylsulfinylprop-1-Ene
IUPAC Name:   3-methylsulfanylsulfinylprop-1-ene
Synonyms:  
Molecular Formula:   C4H8OS2
Standard InCHIKey:  ZIMQNNOENLFVMT-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H8OS2/c1-3-4-7(5)6-2/h3H,1,4H2,2H3
Canonical SMILES:  CSS(=O)CC=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
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota TCM_Taiwan*
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota TM-MC*
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 25280 nM 18024112
NPT858 Cell Line LNCaP Homo sapiens IC50 = 29700 nM 18024112
NPT306 Cell Line PC-3 Homo sapiens IC50 = 62940 nM 18024112
NPT90 Cell Line DU-145 Homo sapiens IC50 = 85800 nM 18024112

  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 NPC46648 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
0.96 High Similarity NPC2088
0.84 Intermediate Similarity NPC142438
0.8276 Intermediate Similarity NPC204251
0.8276 Intermediate Similarity NPC168614
0.8 Intermediate Similarity NPC184203
0.8 Intermediate Similarity NPC220140
0.76 Intermediate Similarity NPC326758
0.76 Intermediate Similarity NPC476548
0.72 Intermediate Similarity NPC476549
0.7059 Intermediate Similarity NPC277288
0.7037 Intermediate Similarity NPC476550
0.6786 Remote Similarity NPC156018
0.6486 Remote Similarity NPC205586
0.5769 Remote Similarity NPC239277

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC46648 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
0.5667 Remote Similarity NPD8550 Phase 3
0.5667 Remote Similarity NPD8552 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   5319504
ChEMBL   CHEMBL255815
ZINC  

Physicochemical Properties

Molecular Weight:  136.00
ALogP:  0.8908
MLogP:  1.57
XLogP:  -0.113
# Rotatable Bonds:  4
Polar Surface Area:  61.58
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  7

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Similar NPs/Drugs