NPASS Natural Product

Natural Product: NPC5851

Natural Product ID:	NPC5851
Common Name:	(7S,8S)-Methoxy-3',7-Epoxy-8,4'-Oxyneoligna-4,9,9'-Triol
IUPAC Name:	4-[(2S,3S)-2-(hydroxymethyl)-6-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenol
Synonyms:
Molecular Formula:	C19H22O6
Standard InCHIKey:	VSJGYMSTWHUFMX-OALUTQOASA-N
Standard InCHI:	InChI=1S/C19H22O6/c1-23-16-10-13(5-6-14(16)22)19-18(11-21)24-15-7-4-12(3-2-8-20)9-17(15)25-19/h4-7,9-10,18-22H,2-3,8,11H2,1H3/t18-,19-/m0/s1
Canonical SMILES:	OCCCc1ccc2c(c1)O[C@H]([C@@H](O2)CO)c1ccc(c(c1)OC)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
NPO29841	Taxus yunnanensis	Species	Taxaceae	Eukaryota	wood	Yunnang Province, China	2000-OCT	PMID[21138310]
NPO29841	Taxus yunnanensis	Species	Taxaceae	Eukaryota	xylem			PMID[21138310]

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Individual Protein	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	54200	nM	21138310
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	IC50	>	100000	nM	21138310

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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 NPC5851 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	247
0.1-0.2	1045
0.2-0.3	2430
0.3-0.4	6623
0.4-0.5	6845
0.5-0.6	2469
0.6-0.7	5039
0.7-0.8	4501
0.8-0.85	972
0.85-0.9	473
0.9-0.95	221
0.95-1	24

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Similarity Score	Similarity Level	Natural Product ID
0.907	High Similarity	NPC27843
0.9084	High Similarity	NPC473413
0.9091	High Similarity	NPC276490
0.9091	High Similarity	NPC474390
0.9098	High Similarity	NPC309124

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 NPC5851 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	246
0.1-0.2	839
0.2-0.3	1499
0.3-0.4	2608
0.4-0.5	1908
0.5-0.6	1036
0.6-0.7	746
0.7-0.8	255
0.8-0.85	19
0.85-0.9	2
0.9-0.95	3
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7172	Intermediate Similarity	NPD5314	Approved
0.7174	Intermediate Similarity	NPD1608	Approved
0.7179	Intermediate Similarity	NPD1465	Phase 2
0.7179	Intermediate Similarity	NPD8455	Phase 2
0.7185	Intermediate Similarity	NPD1182	Approved

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Structure

CID5851 OpenBabel06191715332D 25 27 0 0 1 0 0 0 0 0999 V2000 4.3301 -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 -3.4641 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 1.7321 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 -5.1962 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 2.5981 -0.5000 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 -2.5981 -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 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 -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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 1 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 -6.0622 -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 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 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 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 12 1 0 0 0 0 4 7 2 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 20 1 0 0 0 0 9 12 2 0 0 0 0 9 17 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 21 1 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 15 24 1 0 0 0 0 16 23 1 0 0 0 0 17 25 1 0 0 0 0 18 11 1 6 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 13 1 1 0 0 0 19 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11393842
ChEMBL	CHEMBL1668115
ZINC

Physicochemical Properties

Molecular Weight:	346.14
ALogP:	-2.0441
MLogP:	2.89
XLogP:	1.627
# Rotatable Bonds:	10
Polar Surface Area:	88.38
# H-Bond Aceptor:	2
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	25

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