NPASS Natural Product

Natural Product: NPC194432

Natural Product ID:	NPC194432
Common Name:	(S)-5-Hydroxy-7-Methoxy-8-Methyl-2-Phenylchroman-4-One
IUPAC Name:	(2S)-5-hydroxy-7-methoxy-8-methyl-2-phenyl-2,3-dihydrochromen-4-one
Synonyms:
Molecular Formula:	C17H16O4
Standard InCHIKey:	SNHQMOIKQSCRFM-HNNXBMFYSA-N
Standard InCHI:	InChI=1S/C17H16O4/c1-10-14(20-2)8-12(18)16-13(19)9-15(21-17(10)16)11-6-4-3-5-7-11/h3-8,15,18H,9H2,1-2H3/t15-/m0/s1
Canonical SMILES:	COc1cc(O)c2c(c1C)O[C@@H](CC2=O)c1ccccc1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10407	Petromyzon marinus	Species	Petromyzontidae	Eukaryota	UNPD*
NPO16885	Phonus arborescens	Species	Asteraceae	Eukaryota	UNPD*
NPO17249	Lespedeza capitata	Species	Fabaceae	Eukaryota	UNPD*
NPO18950	Cephalotaxus fortunei	Species	Taxaceae	Eukaryota	UNPD*
NPO19721	Impatiens roylei	Species	Balsaminaceae	Eukaryota	UNPD*
NPO22637	Kunzea ambigua	Species	Myrtaceae	Eukaryota	UNPD*
NPO23489	Stachys anisochila	Species	Lamiaceae	Eukaryota	UNPD*
NPO24549	Scutellaria cordifrons	Species	Lamiaceae	Eukaryota	UNPD*
NPO24591	Trichosanthes dioica	Species	Cucurbitaceae	Eukaryota	UNPD*
NPO24672	Helleborus purpurascens	Species	Ranunculaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT441	Individual Protein	Cytochrome P450 19A1	Homo sapiens	IC50	=	600	nM	10.1039/C3MD00166K

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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 NPC194432 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	237
0.1-0.2	1125
0.2-0.3	2123
0.3-0.4	5471
0.4-0.5	7859
0.5-0.6	2571
0.6-0.7	3960
0.7-0.8	3943
0.8-0.85	1612
0.85-0.9	1177
0.9-0.95	604
0.95-1	207

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Similarity Score	Similarity Level	Natural Product ID
0.9507	High Similarity	NPC145467
0.9507	High Similarity	NPC122894
0.951	High Similarity	NPC472633
0.9562	High Similarity	NPC99333
0.9562	High Similarity	NPC329225

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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 NPC194432 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	250
0.1-0.2	890
0.2-0.3	1360
0.3-0.4	2322
0.4-0.5	2209
0.5-0.6	1288
0.6-0.7	581
0.7-0.8	184
0.8-0.85	46
0.85-0.9	17
0.9-0.95	11
0.95-1	3

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7203	Intermediate Similarity	NPD1894	Discontinued
0.7209	Intermediate Similarity	NPD3823	Discontinued
0.7222	Intermediate Similarity	NPD17	Approved
0.7226	Intermediate Similarity	NPD6004	Phase 3
0.7226	Intermediate Similarity	NPD6002	Phase 3

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Structure

CID194432 OpenBabel06191715582D 21 23 0 0 1 0 0 0 0 0999 V2000 -1.7321 -1.0000 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 3.4641 -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 3.4641 0.0000 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 2.5981 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 -1.7321 -0.0000 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 -1.7321 2.0000 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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 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 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 -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 10 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 11 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 11 1 1 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	51520434
ChEMBL	CHEMBL3134115
ZINC

Physicochemical Properties

Molecular Weight:	284.10
ALogP:	-0.3036
MLogP:	2.89
XLogP:	3.124
# Rotatable Bonds:	5
Polar Surface Area:	55.76
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	21

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