NPASS Natural Product

Natural Product: NPC224462

Natural Product ID:	NPC224462
Common Name:	Iridin
IUPAC Name:	5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Synonyms:	Iridin
Molecular Formula:	C24H26O13
Standard InCHIKey:	LNQCUTNLHUQZLR-OZJWLQQPSA-N
Standard InCHI:	InChI=1S/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3/t15-,18-,20+,21-,24-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2cc(O)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)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	Reference
NPO13012	Iris dichotoma	Species	Iridaceae	Eukaryota	UNPD*
NPO14417	Iris tectorum	Species	Iridaceae	Eukaryota	TM-MC*
NPO1859	Lantana camara	Species	Verbenaceae	Eukaryota	UNPD*
NPO2566	Nocardiopsaceae	Species	Nocardiopsaceae	Bacteria	UNPD*
NPO2781	Iris kumaonensis	Species	Tarachodidae	Eukaryota	UNPD*
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	TM-MC*
NPO29634	Iridis tectori rhizoma	NA	NA	NA	TCMSP*
NPO3165	Cochlospermum tinctorium	Species	Bixaceae	Eukaryota	UNPD*
NPO3733	Senecio triangularis	Species	Asteraceae	Eukaryota	UNPD*
NPO5561	Thenea muricata	Species	Theneidae	Eukaryota	UNPD*

Showing 1 to 10 of 15 entries

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Biological Activity

Activity Type	# Activity
Others	3

Activity Type	# Activity
Individual Protein	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1310	Individual Protein	Xanthine dehydrogenase	Bos taurus	Inhibition	=	0	%	3379415
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	90.79	%	23571415
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	114.51	%	23571415

Showing 1 to 3 of 3 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 NPC224462 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	333
0.1-0.2	1262
0.2-0.3	2608
0.3-0.4	5944
0.4-0.5	6619
0.5-0.6	3222
0.6-0.7	3267
0.7-0.8	4297
0.8-0.85	1536
0.85-0.9	1154
0.9-0.95	543
0.95-1	104

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Similarity Score	Similarity Level	Natural Product ID
0.9329	High Similarity	NPC293629
0.9329	High Similarity	NPC270578
0.9329	High Similarity	NPC43587
0.9329	High Similarity	NPC61791
0.9333	High Similarity	NPC190003

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 NPC224462 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	336
0.1-0.2	882
0.2-0.3	1846
0.3-0.4	2659
0.4-0.5	1851
0.5-0.6	986
0.6-0.7	413
0.7-0.8	138
0.8-0.85	28
0.85-0.9	11
0.9-0.95	10
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6964	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD5124	Phase 1
0.6973	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD1652	Phase 2
0.6981	Remote Similarity	NPD8059	Phase 3

Showing 1 to 5 of 200 entries

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Structure

CID224462 OpenBabel06191716022D 37 40 0 0 1 0 0 0 0 0999 V2000 -9.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 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 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 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 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 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 -6.9282 2.0000 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 -7.7942 0.5000 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 0.5000 0.0000 C 0 0 2 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 -4.3301 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 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 1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 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 -0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 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 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 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 -8.6603 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 2.0000 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 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 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 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 9 2 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 13 2 0 0 0 0 6 12 2 0 0 0 0 6 14 1 0 0 0 0 7 25 1 0 0 0 0 8 10 2 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 11 22 2 0 0 0 0 11 26 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 13 22 1 0 0 0 0 13 32 1 0 0 0 0 14 23 2 0 0 0 0 14 36 1 0 0 0 0 15 7 1 6 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 27 2 0 0 0 0 18 20 1 0 0 0 0 18 28 1 1 0 0 0 19 23 1 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 20 30 1 6 0 0 0 21 24 1 0 0 0 0 21 31 1 1 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 36 1 6 0 0 0 24 37 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5281777
ChEMBL	CHEMBL487014
ZINC

Physicochemical Properties

Molecular Weight:	522.14
ALogP:	-3.9499
MLogP:	2.67
XLogP:	-0.928
# Rotatable Bonds:	16
Polar Surface Area:	193.83
# H-Bond Aceptor:	6
# H-Bond Donor:	6
# Rings:	4
# Heavy Atoms:	37

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