NPASS Natural Product

Natural Product: NPC216917

Natural Product ID:	NPC216917
Common Name:	Ventiloquinone E
IUPAC Name:	(1R,3S)-6,7,9-trimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
Synonyms:
Molecular Formula:	C18H20O6
Standard InCHIKey:	AIEBVACSHFUVDU-DTWKUNHWSA-N
Standard InCHI:	InChI=1S/C18H20O6/c1-8-6-10-13(9(2)24-8)17(20)14-11(21-3)7-12(22-4)18(23-5)15(14)16(10)19/h7-9H,6H2,1-5H3/t8-,9+/m0/s1
Canonical SMILES:	COc1cc(OC)c2c(c1OC)C(=O)C1=C(C2=O)[C@@H](C)O[C@H](C1)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO2091	Abies pectinata	Species	Pinaceae	Eukaryota	UNPD*
NPO8179	Laccaria amethystea	Species	Tricholomataceae	Eukaryota	UNPD*
NPO835	Diatraea saccharalis	Species	Crambidae	Eukaryota	UNPD*

Showing 1 to 3 of 3 entries

Previous1Next

Biological Activity

Activity Type	# Activity
Others	8

Activity Type	# Activity
Organism	8

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1175	Organism	Spodoptera litura	Spodoptera litura	Activity	=	13.3	cm2	10.1016/S0367-326X(01)00280-5
NPT1175	Organism	Spodoptera litura	Spodoptera litura	Activity	=	23.3	cm2	10.1016/S0367-326X(01)00280-5
NPT1175	Organism	Spodoptera litura	Spodoptera litura	Activity	=	35.1	cm2	10.1016/S0367-326X(01)00280-5
NPT1175	Organism	Spodoptera litura	Spodoptera litura	Activity	=	25	%	10.1016/S0367-326X(01)00280-5
NPT1369	Organism	Henosepilachna vigintioctopunctata	Henosepilachna vigintioctopunctata	Activity	=	0.21	cm2	10.1016/S0367-326X(01)00280-5
NPT1369	Organism	Henosepilachna vigintioctopunctata	Henosepilachna vigintioctopunctata	Activity	=	0.39	cm2	10.1016/S0367-326X(01)00280-5
NPT1369	Organism	Henosepilachna vigintioctopunctata	Henosepilachna vigintioctopunctata	Activity	=	0.58	cm2	10.1016/S0367-326X(01)00280-5
NPT1369	Organism	Henosepilachna vigintioctopunctata	Henosepilachna vigintioctopunctata	Activity	=	29	%	10.1016/S0367-326X(01)00280-5

Showing 1 to 8 of 8 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 NPC216917 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	354
0.1-0.2	1301
0.2-0.3	2583
0.3-0.4	6156
0.4-0.5	6949
0.5-0.6	2858
0.6-0.7	4255
0.7-0.8	4874
0.8-0.85	1272
0.85-0.9	278
0.9-0.95	9
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.8571	High Similarity	NPC29160
0.8571	High Similarity	NPC157944
0.8571	High Similarity	NPC189270
0.8571	High Similarity	NPC37870
0.8571	High Similarity	NPC120593

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 NPC216917 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	363
0.1-0.2	948
0.2-0.3	1825
0.3-0.4	2682
0.4-0.5	1845
0.5-0.6	928
0.6-0.7	432
0.7-0.8	125
0.8-0.85	11
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6735	Remote Similarity	NPD1609	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6747	Remote Similarity	NPD2309	Approved
0.6751	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6751	Remote Similarity	NPD7783	Phase 2

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

CID216917 OpenBabel06191716002D 24 26 0 0 1 0 0 0 0 0999 V2000 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 1 1 6 0 0 0 8 24 1 0 0 0 0 9 2 1 6 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 18 2 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11013000
ChEMBL	CHEMBL2269916
ZINC

Physicochemical Properties

Molecular Weight:	332.13
ALogP:	-0.6963
MLogP:	2.78
XLogP:	0.656
# Rotatable Bonds:	8
Polar Surface Area:	71.06
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	24

Download Data

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