NPASS Natural Product

Natural Product: NPC110763

Natural Product ID:	NPC110763
Common Name:	Marlignan O
IUPAC Name:
Synonyms:	Marlignan O
Molecular Formula:	C22H26O7
Standard InCHIKey:	MRIJYJFSLKIHCK-LDLUMPKVSA-N
Standard InCHI:	InChI=1S/C22H26O7/c1-10-6-12-7-15-20(29-9-28-15)21(26-4)16(12)17-13(18(24)11(10)2)8-14(23)19(25-3)22(17)27-5/h7-8,10-11,18,23-24H,6,9H2,1-5H3/t10-,11-,18+/m0/s1
Canonical SMILES:	COc1c2c(cc(c1OC)O)[C@H](O)[C@@H](C)[C@H](Cc1c2c(OC)c2c(c1)OCO2)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO2766	Schisandra wilsoniana	Species	Schisandraceae	Eukaryota	Fruits			PMID[23327759]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
EC50	1
Others	2

Activity Type	# Activity
Cell Line	1
Organism	1
Others	1

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1452	Cell Line	C8166	Homo sapiens	CC50	=	70.6	ug/ml	22304344
NPT2	Others	Unspecified		Ratio CC50/EC50	=	12.09		14695798
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	5.84	ug/ml	PubChem BioAssay data set

Showing 1 to 3 of 3 entries

Previous1Next

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 NPC110763 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	291
0.1-0.2	1152
0.2-0.3	2570
0.3-0.4	6402
0.4-0.5	6977
0.5-0.6	2839
0.6-0.7	5281
0.7-0.8	4103
0.8-0.85	773
0.85-0.9	413
0.9-0.95	70
0.95-1	18

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.8768	High Similarity	NPC170844
0.8768	High Similarity	NPC212015
0.8768	High Similarity	NPC476968
0.8777	High Similarity	NPC184928
0.8777	High Similarity	NPC141493

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC110763 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	278
0.1-0.2	861
0.2-0.3	1762
0.3-0.4	2815
0.4-0.5	1758
0.5-0.6	1016
0.6-0.7	564
0.7-0.8	93
0.8-0.85	11
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6728	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6728	Remote Similarity	NPD6331	Phase 2
0.6728	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6728	Remote Similarity	NPD4628	Phase 3
0.673	Remote Similarity	NPD1510	Phase 2

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

NPC110763 OpenBabel07101718312D 29 32 0 0 1 0 0 0 0 0999 V2000 4.4921 2.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6670 1.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -2.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8951 -2.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3673 -2.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1908 1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7102 1.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 -1.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5532 0.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1320 1.8975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7975 1.2320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5253 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1320 -0.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1320 -2.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8951 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5253 0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1908 -0.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7975 0.2908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1908 -2.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8951 0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7102 -0.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7202 -1.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 -2.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6670 -0.0693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7202 -2.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7102 -2.0621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8378 -1.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 12 2 0 0 0 0 7 15 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 1 1 6 0 0 0 10 11 1 0 0 0 0 11 2 1 6 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 23 1 0 0 0 0 15 20 2 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 18 24 1 1 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11632757
ChEMBL	CHEMBL2334863
ZINC

Physicochemical Properties

Molecular Weight:	402.17
ALogP:	-0.8411
MLogP:	3.11
XLogP:	2.09
# Rotatable Bonds:	10
Polar Surface Area:	86.61
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	29

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs