NPASS Natural Product

Natural Product: NPC106985

Natural Product ID:	NPC106985
Common Name:	Deoxyxanthoangelol H
IUPAC Name:	(E)-3-(4-hydroxyphenyl)-1-(5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)prop-2-en-1-one
Synonyms:	Deoxyxanthoangelol H
Molecular Formula:	C21H22O4
Standard InCHIKey:	WFYQZYWGEYJLJY-UXBLZVDNSA-N
Standard InCHI:	InChI=1S/C21H22O4/c1-21(2)13-12-17-19(24-3)11-9-16(20(17)25-21)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,22H,12-13H2,1-3H3/b10-6+
Canonical SMILES:	COc1ccc(c2c1CCC(O2)(C)C)C(=O)/C=C/c1ccc(cc1)O
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
NPO21056	Angelica keiskei	Species	Apiaceae	Eukaryota	Exudates			PMID[16441065]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	1
Others	6

Activity Type	# Activity
Cell Line	1
Others	6

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Activity	=	32.1	%	17132069
NPT2	Others	Unspecified		Activity	=	60.5	%	17417907
NPT2	Others	Unspecified		Activity	=	100	%	15332848
NPT2	Others	Unspecified		Ratio	=	1.5		25871261
NPT2	Others	Unspecified		Activity	=	85.2	%	18183025
NPT2	Others	Unspecified		IC50	=	578	molar ratio	22260257
NPT80	Cell Line	Raji	Homo sapiens	Activity	=	60	%	20614907

Showing 1 to 7 of 7 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 NPC106985 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	257
0.1-0.2	1229
0.2-0.3	2159
0.3-0.4	5681
0.4-0.5	7530
0.5-0.6	2525
0.6-0.7	3970
0.7-0.8	4011
0.8-0.85	1549
0.85-0.9	1187
0.9-0.95	608
0.95-1	183

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.9493	High Similarity	NPC124269
0.9496	High Similarity	NPC172250
0.9496	High Similarity	NPC6407
0.9496	High Similarity	NPC215311
0.9496	High Similarity	NPC213659

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 NPC106985 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	280
0.1-0.2	925
0.2-0.3	1339
0.3-0.4	2335
0.4-0.5	2205
0.5-0.6	1264
0.6-0.7	562
0.7-0.8	173
0.8-0.85	48
0.85-0.9	17
0.9-0.95	12
0.95-1	1

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7215	Intermediate Similarity	NPD3887	Approved
0.7216	Intermediate Similarity	NPD8434	Phase 2
0.7222	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD4476	Approved
0.7226	Intermediate Similarity	NPD4477	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

NPC106985 OpenBabel07101718192D 25 27 0 0 0 0 0 0 0 0999 V2000 1.5731 -1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0579 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 0.0000 3.0000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 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 1.5000 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 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 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 -6.9282 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 1.7321 3.0000 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 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 14 2 0 0 0 0 5 8 2 0 0 0 0 5 14 1 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 21 1 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44566285
ChEMBL	CHEMBL507293
ZINC

Physicochemical Properties

Molecular Weight:	338.15
ALogP:	0.3432
MLogP:	3.33
XLogP:	4.445
# Rotatable Bonds:	8
Polar Surface Area:	55.76
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	25

Download Data

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