NPASS Natural Product

Natural Product: NPC304207

Natural Product ID:	NPC304207
Common Name:	3-Hydroxyminimiflorin
IUPAC Name:	(7R,8R)-5,7-dihydroxy-8-(2-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
Synonyms:	3-Hydroxyminimiflorin
Molecular Formula:	C25H26O6
Standard InCHIKey:	TTYWGXALMUZLQM-XUZZJYLKSA-N
Standard InCHI:	InChI=1S/C25H26O6/c1-13(2)9-10-16-22-15(11-12-25(3,4)31-22)19(27)18-20(28)21(29)24(30-23(16)18)14-7-5-6-8-17(14)26/h5-9,11-12,21,24,26-27,29H,10H2,1-4H3/t21-,24+/m0/s1
Canonical SMILES:	CC(=CCc1c2O[C@@H]([C@H](C(=O)c2c(c2c1OC(C)(C)C=C2)O)O)c1ccccc1O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO11029	Bessera tenuiflora	Species	Asparagaceae	Eukaryota	UNPD*
NPO14464	Oxalis triangularis	Species	Oxalidaceae	Eukaryota	UNPD*
NPO24957	Terminalia buceras	Species	Combretaceae	Eukaryota	UNPD*
NPO28113	Oria flava	NA	NA	NA	UNPD*
NPO28183	Cymbopogon flexuosus	Species	Poaceae	Eukaryota	UNPD*
NPO28235	Heimia montana	Species	Lythraceae	Eukaryota	UNPD*
NPO28353	Schizanthus pinnatus	Species	Solanaceae	Eukaryota	UNPD*
NPO28411	Hedysarum setigerum	Species	Fabaceae	Eukaryota	UNPD*
NPO28564	Pterorhachis zenkeri	Species	Meliaceae	Eukaryota	UNPD*
NPO28736	Wedelia paludosa	Species	Asteraceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	9

Activity Type	# Activity
Cell Line	7
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT147	Cell Line	SK-MEL-2	Homo sapiens	IC50	=	14.8	ug/ml	12542360
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	=	12.1	ug/ml	12542360
NPT2	Others	Unspecified		IC50	=	13.3	ug/ml	12542360
NPT2	Others	Unspecified		IC50	=	14.8	ug/ml	12542360
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	15.4	ug/ml	12542360
NPT309	Cell Line	1A9	Homo sapiens	IC50	=	15	ug/ml	12542360
NPT81	Cell Line	A549	Homo sapiens	IC50	=	13.5	ug/ml	12542360
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	12.8	ug/ml	12542360
NPT91	Cell Line	KB	Homo sapiens	IC50	=	16.5	ug/ml	12542360

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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 NPC304207 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	284
0.1-0.2	1071
0.2-0.3	2206
0.3-0.4	5182
0.4-0.5	7508
0.5-0.6	3281
0.6-0.7	3679
0.7-0.8	3981
0.8-0.85	1482
0.85-0.9	1586
0.9-0.95	548
0.95-1	81

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Similarity Score	Similarity Level	Natural Product ID
0.932	High Similarity	NPC214166
0.932	High Similarity	NPC478086
0.932	High Similarity	NPC190637
0.932	High Similarity	NPC212932
0.932	High Similarity	NPC293053

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 NPC304207 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	294
0.1-0.2	825
0.2-0.3	1520
0.3-0.4	2506
0.4-0.5	2071
0.5-0.6	1184
0.6-0.7	514
0.7-0.8	191
0.8-0.85	21
0.85-0.9	27
0.9-0.95	8
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7173	Intermediate Similarity	NPD8319	Approved
0.7173	Intermediate Similarity	NPD8320	Phase 1
0.7175	Intermediate Similarity	NPD7228	Approved
0.7176	Intermediate Similarity	NPD37	Approved
0.7178	Intermediate Similarity	NPD2654	Approved

Showing 1 to 5 of 200 entries

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Structure

CID304207 OpenBabel06191716112D 31 34 0 0 1 0 0 0 0 0999 V2000 -1.7321 3.0000 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 1.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 0.3660 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 -6.9282 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 -6.0622 1.5000 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 -0.0000 -2.0000 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 -5.1962 -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 -1.7321 -0.0000 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 -2.5981 -1.5000 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 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 1 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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 2 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 -4.3301 1.5000 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 -3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 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 13 1 0 0 0 0 2 13 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 14 2 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 25 1 0 0 0 0 14 17 1 0 0 0 0 15 19 2 0 0 0 0 15 22 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 23 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 28 2 0 0 0 0 21 24 1 0 0 0 0 21 29 1 6 0 0 0 22 31 1 0 0 0 0 23 30 1 0 0 0 0 24 14 1 1 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	637111
ChEMBL	CHEMBL513857
ZINC

Physicochemical Properties

Molecular Weight:	422.17
ALogP:	0.7789
MLogP:	3.55
XLogP:	3.643
# Rotatable Bonds:	10
Polar Surface Area:	96.22
# H-Bond Aceptor:	2
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	31

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