Natural Product: NPC268218

Natural Product ID:  NPC268218
Common Name:   (Methyldisulfanyl)-Methylsulfanylmethane
IUPAC Name:   (methyldisulfanyl)-methylsulfanylmethane
Synonyms:  
Molecular Formula:   C3H8S3
Standard InCHIKey:  MYIOBINSHMEDEY-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C3H8S3/c1-4-3-6-5-2/h3H2,1-2H3
Canonical SMILES:  CSSCSC
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
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[17314143]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT367 Cell Line MDA-N Homo sapiens GI50 93325.43 nM PubChem BioAssay data set
NPT368 Cell Line SN12C Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT369 Cell Line ACHN Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT370 Cell Line NCI-H23 Homo sapiens GI50 82985.08 nM PubChem BioAssay data set
NPT371 Cell Line UO-31 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT372 Cell Line HOP-92 Homo sapiens GI50 75509.22 nM PubChem BioAssay data set
NPT116 Cell Line HL-60 Homo sapiens GI50 2540.97 nM PubChem BioAssay data set
NPT90 Cell Line DU-145 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT374 Cell Line SF-539 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT375 Cell Line Malme-3M Homo sapiens GI50 77090.35 nM PubChem BioAssay data set
NPT111 Cell Line K562 Homo sapiens GI50 95279.62 nM PubChem BioAssay data set
NPT376 Cell Line A498 Homo sapiens GI50 23.12 nM PubChem BioAssay data set
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT112 Cell Line MOLT-4 Homo sapiens GI50 4666.59 nM PubChem BioAssay data set
NPT379 Cell Line HOP-62 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT380 Cell Line U-251 Homo sapiens GI50 3548.13 nM PubChem BioAssay data set
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 1648.16 nM PubChem BioAssay data set
NPT383 Cell Line SNB-19 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT385 Cell Line SR Homo sapiens GI50 30690.22 nM PubChem BioAssay data set
NPT384 Cell Line TK-10 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT323 Cell Line SW-620 Homo sapiens GI50 49431.07 nM PubChem BioAssay data set
NPT386 Cell Line KM12 Homo sapiens GI50 57279.6 nM PubChem BioAssay data set
NPT455 Cell Line NCI-H522 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT387 Cell Line M14 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT388 Cell Line NCI-H322M Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 56493.7 nM PubChem BioAssay data set
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 13963.68 nM PubChem BioAssay data set
NPT390 Cell Line LOX IMVI Homo sapiens GI50 17701.09 nM PubChem BioAssay data set
NPT457 Cell Line BT-549 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 35481.34 nM PubChem BioAssay data set
NPT391 Cell Line HCC 2998 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT392 Cell Line SNB-75 Homo sapiens GI50 52119.47 nM PubChem BioAssay data set
NPT393 Cell Line HCT-116 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT148 Cell Line HCT-15 Homo sapiens GI50 5902.01 nM PubChem BioAssay data set
NPT394 Cell Line EKVX Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT395 Cell Line SF-268 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT83 Cell Line MCF7 Homo sapiens GI50 17139.57 nM PubChem BioAssay data set
NPT306 Cell Line PC-3 Homo sapiens GI50 79983.43 nM PubChem BioAssay data set
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 74644.88 nM PubChem BioAssay data set
NPT397 Cell Line NCI-H460 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT396 Cell Line T47D Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT398 Cell Line UACC-62 Homo sapiens GI50 61659.5 nM PubChem BioAssay data set
NPT308 Cell Line CAKI-1 Homo sapiens GI50 21627.19 nM PubChem BioAssay data set
NPT399 Cell Line SF-295 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 77983.01 nM PubChem BioAssay data set
NPT458 Cell Line IGROV-1 Homo sapiens GI50 79615.94 nM PubChem BioAssay data set
NPT402 Cell Line Hs-578T Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT401 Cell Line 786-0 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT403 Cell Line UACC-257 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 40550.85 nM PubChem BioAssay data set
NPT139 Cell Line HT-29 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT405 Cell Line NCI-H226 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 57279.6 nM PubChem BioAssay data set
NPT406 Cell Line RXF 393 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT407 Cell Line COLO 205 Homo sapiens GI50 100000 nM PubChem BioAssay data set

  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 NPC268218 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
0.7273 Intermediate Similarity NPC194465
0.5714 Remote Similarity NPC208362
0.5714 Remote Similarity NPC42017

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC268218 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
0.5714 Remote Similarity NPD7378 Approved

Structure

External Identifiers

PubChem CID   93236
ChEMBL   CHEMBL1988732
ZINC  

Physicochemical Properties

Molecular Weight:  139.98
ALogP:  1.9819
MLogP:  1.46
XLogP:  2.179
# Rotatable Bonds:  5
Polar Surface Area:  75.9
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  6

Download Data

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