NPASS Natural Product

Natural Product: NPC469664

Natural Product ID:	NPC469664
Common Name:	Hypochromin A
IUPAC Name:	5,6,8-trihydroxy-2-(2-hydroxypropyl)-9-[5,6,8-trihydroxy-4-oxo-2-(2-oxopropyl)benzo[g]chromen-9-yl]benzo[g]chromen-4-one
Synonyms:
Molecular Formula:	C32H24O12
Standard InCHIKey:	DELYIJJKVUTVRM-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C32H24O12/c1-11(33)3-13-5-17(35)29-23(43-13)7-15-25(19(37)9-21(39)27(15)31(29)41)26-16-8-24-30(18(36)6-14(44-24)4-12(2)34)32(42)28(16)22(40)10-20(26)38/h5-11,33,37-42H,3-4H2,1-2H3
Canonical SMILES:	CC(Cc1cc(=O)c2c(o1)cc1c(c2O)c(O)cc(c1c1c(O)cc(c2c1cc1oc(CC(=O)C)cc(=O)c1c2O)O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO32888	hypocrea vinosa	Species	Hypocreaceae	Eukaryota				PMID[20192239]

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Biological Activity

Activity Type	# Activity
IC50	3
Others	6

Activity Type	# Activity
Cell Line	5
Others	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	58700	nM	DrugMatrix in vivo data: Pathology
NPT2	Others	Unspecified		Inhibition	=	0	%	DrugMatrix in vivo data: Pathology
NPT2	Others	Unspecified		Inhibition	=	21.9	%	18247554
NPT2	Others	Unspecified		Inhibition	=	73.4	%	18247554
NPT737	Cell Line	HUVEC	Homo sapiens	IC50	=	50000	nM	DrugMatrix in vivo data: Pathology
NPT737	Cell Line	HUVEC	Homo sapiens	Inhibition	=	28.9	%	12608854
NPT737	Cell Line	HUVEC	Homo sapiens	Inhibition	=	62.2	%	12932126
NPT737	Cell Line	HUVEC	Homo sapiens	IC50	=	870	nM	20853876
NPT737	Cell Line	HUVEC	Homo sapiens	Inhibition	=	100	%	12444676

Showing 1 to 9 of 9 entries

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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 NPC469664 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	338
0.1-0.2	1277
0.2-0.3	2310
0.3-0.4	5657
0.4-0.5	7539
0.5-0.6	2956
0.6-0.7	4202
0.7-0.8	3910
0.8-0.85	2065
0.85-0.9	544
0.9-0.95	84
0.95-1	7

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Similarity Score	Similarity Level	Natural Product ID
0.8788	High Similarity	NPC259757
0.8788	High Similarity	NPC472051
0.8795	High Similarity	NPC474024
0.8797	High Similarity	NPC474052
0.8797	High Similarity	NPC329933

Showing 1 to 5 of 200 entries

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC469664 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	348
0.1-0.2	943
0.2-0.3	1570
0.3-0.4	2619
0.4-0.5	1997
0.5-0.6	1059
0.6-0.7	434
0.7-0.8	144
0.8-0.85	39
0.85-0.9	7
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.694	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD3764	Approved
0.6957	Remote Similarity	NPD1203	Approved
0.6957	Remote Similarity	NPD2797	Approved
0.6964	Remote Similarity	NPD2438	Suspended

Showing 1 to 5 of 200 entries

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Structure

NPC469664 OpenBabel07101718222D 44 49 0 0 1 0 0 0 0 0999 V2000 -0.0000 -6.0000 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 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 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 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -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 0.8660 -5.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 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 -0.0000 -3.0000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 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 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 5.1962 -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 2.5981 -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 3.4641 -0.0000 0.0000 C 0 0 0 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 4.3301 -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 3.4641 -3.0000 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 4.3301 -2.5000 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 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 O 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 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 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 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 2 0 0 0 0 5 17 1 0 0 0 0 6 14 2 0 0 0 0 6 18 1 0 0 0 0 7 15 2 0 0 0 0 7 23 1 0 0 0 0 8 16 2 0 0 0 0 8 24 1 0 0 0 0 9 19 1 0 0 0 0 9 21 2 0 0 0 0 10 20 1 0 0 0 0 10 22 2 0 0 0 0 11 33 1 0 0 0 0 12 34 2 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 15 25 1 0 0 0 0 15 27 1 0 0 0 0 16 26 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 35 2 0 0 0 0 18 30 1 0 0 0 0 18 36 2 0 0 0 0 19 25 2 0 0 0 0 19 37 1 0 0 0 0 20 26 2 0 0 0 0 20 38 1 0 0 0 0 21 27 1 0 0 0 0 21 39 1 0 0 0 0 22 28 1 0 0 0 0 22 40 1 0 0 0 0 23 29 2 0 0 0 0 23 43 1 0 0 0 0 24 30 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 27 31 2 0 0 0 0 28 32 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 41 1 0 0 0 0 32 42 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	46210036
ChEMBL	CHEMBL1097203
ZINC

Physicochemical Properties

Molecular Weight:	600.13
ALogP:	-4.1919
MLogP:	3.66
XLogP:	-0.813
# Rotatable Bonds:	14
Polar Surface Area:	211.28
# H-Bond Aceptor:	4
# H-Bond Donor:	7
# Rings:	6
# Heavy Atoms:	44

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