NPASS Natural Product

Natural Product: NPC100099

Natural Product ID:	NPC100099
Common Name:	(S)-4-(7-Methoxychroman-2-Yl)Phenol
IUPAC Name:	4-[(2S)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenol
Synonyms:
Molecular Formula:	C16H16O3
Standard InCHIKey:	HQIYVJDLRVEGDX-HNNXBMFYSA-N
Standard InCHI:	InChI=1S/C16H16O3/c1-18-14-8-4-12-5-9-15(19-16(12)10-14)11-2-6-13(17)7-3-11/h2-4,6-8,10,15,17H,5,9H2,1H3/t15-/m0/s1
Canonical SMILES:	COc1ccc2c(c1)O[C@@H](CC2)c1ccc(cc1)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
NPO10342	Crinum americanum	Species	Amaryllidaceae	Eukaryota	UNPD*
NPO10378	Bledius spectabilis	Species	Staphylinidae	Eukaryota	UNPD*
NPO11000	Eupatorium laevigatum	Species	Asteraceae	Eukaryota	UNPD*
NPO11473	Viburnum lantana	Species	Adoxaceae	Eukaryota	UNPD*
NPO11727	Aplidium fuscum	Species	Polyclinidae	Eukaryota	UNPD*
NPO1412	Artemisia juncea	Species	Asteraceae	Eukaryota	UNPD*
NPO15387	Gomphrena martiana	Species	Amaranthaceae	Eukaryota	UNPD*
NPO15645	Aloe lateritia	Species	Asphodelaceae	Eukaryota	UNPD*
NPO16512	Galium uliginosum	Species	Rubiaceae	Eukaryota	UNPD*
NPO19776	Hesperocyparis arizonica	Species	Cupressaceae	Eukaryota	UNPD*

Showing 1 to 10 of 18 entries

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Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	3
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	100000	nM	19689125
NPT2	Others	Unspecified		IC50	=	52800	nM	19689125
NPT2	Others	Unspecified		IC50	=	40800	nM	19689125
NPT453	Cell Line	HT-1080	Homo sapiens	IC50	>	100000	nM	19689125
NPT81	Cell Line	A549	Homo sapiens	IC50	>	100000	nM	19689125

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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 NPC100099 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	229
0.1-0.2	1073
0.2-0.3	2372
0.3-0.4	7929
0.4-0.5	5691
0.5-0.6	2703
0.6-0.7	4749
0.7-0.8	4839
0.8-0.85	959
0.85-0.9	247
0.9-0.95	72
0.95-1	26

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Similarity Score	Similarity Level	Natural Product ID
0.8699	High Similarity	NPC77789
0.8702	High Similarity	NPC276490
0.8712	High Similarity	NPC27495
0.8712	High Similarity	NPC309124
0.8712	High Similarity	NPC184797

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 NPC100099 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	240
0.1-0.2	885
0.2-0.3	1276
0.3-0.4	2590
0.4-0.5	2006
0.5-0.6	1155
0.6-0.7	734
0.7-0.8	243
0.8-0.85	21
0.85-0.9	7
0.9-0.95	4
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7133	Intermediate Similarity	NPD4476	Approved
0.7133	Intermediate Similarity	NPD4477	Approved
0.7133	Intermediate Similarity	NPD2935	Discontinued
0.7143	Intermediate Similarity	NPD6559	Discontinued
0.7143	Intermediate Similarity	NPD7041	Phase 2

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	185609
ChEMBL	CHEMBL1080979
ZINC

Physicochemical Properties

Molecular Weight:	256.11
ALogP:	-0.9422
MLogP:	2.89
XLogP:	3.452
# Rotatable Bonds:	4
Polar Surface Area:	38.69
# H-Bond Aceptor:	0
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	19

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