NPASS Natural Product

Natural Product: NPC144801

Natural Product ID:	NPC144801
Common Name:	(2R,3S,4S,4Ar,10Bs)-3,4,8,10-Tetrahydroxy-2-(Hydroxymethyl)-9-Methoxy-3,4,4A,10B-Tetrahydro-2H-Pyrano[3,2-C]Isochromen-6-One;Hydrate
IUPAC Name:	(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one;hydrate
Synonyms:
Molecular Formula:	C14H16O9.H2O
Standard InCHIKey:	QCWSXSAFDSGKAT-YOKSUNLASA-N
Standard InCHI:	InChI=1S/C14H16O9.H2O/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12;/h2,6,8,10,12-13,15-19H,3H2,1H3;1H2/t6-,8-,10+,12+,13-;/m1./s1
Canonical SMILES:	OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)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
NPO10316	Glechoma longituba	Species	Lamiaceae	Eukaryota				TM-MC*
NPO25902	Glechoma grandis	Species	Lamiaceae	Eukaryota				TM-MC*

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Biological Activity

Activity Type	# Activity
Potency	2

Activity Type	# Activity
Individual Protein	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Potency		11455.4	nM	PubChem BioAssay data set
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency		199.5	nM	PubChem BioAssay data set

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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 NPC144801 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	268
0.1-0.2	1085
0.2-0.3	2414
0.3-0.4	5156
0.4-0.5	7282
0.5-0.6	3159
0.6-0.7	3436
0.7-0.8	5689
0.8-0.85	1987
0.85-0.9	379
0.9-0.95	26
0.95-1	8

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Similarity Score	Similarity Level	Natural Product ID
0.8609	High Similarity	NPC469579
0.8614	High Similarity	NPC67629
0.8614	High Similarity	NPC79736
0.8616	High Similarity	NPC315157
0.8616	High Similarity	NPC477410

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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 NPC144801 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	272
0.1-0.2	862
0.2-0.3	1826
0.3-0.4	2579
0.4-0.5	1885
0.5-0.6	1044
0.6-0.7	523
0.7-0.8	131
0.8-0.85	33
0.85-0.9	5
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6918	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD6841	Approved
0.6919	Remote Similarity	NPD6842	Approved
0.6919	Remote Similarity	NPD6843	Phase 3

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Structure

CID144801 OpenBabel06191715502D 24 25 0 0 1 0 0 0 0 0999 V2000 5.6962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 -3.1540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 11 2 0 0 0 0 5 16 1 0 0 0 0 6 3 1 1 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 17 1 6 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 1 0 0 0 11 21 1 0 0 0 0 12 7 1 1 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 6 0 0 0 14 20 2 0 0 0 0 14 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	201412
ChEMBL	CHEMBL3181911
ZINC

Physicochemical Properties

Molecular Weight:	328.08
ALogP:	-2.8389
MLogP:	2.01
XLogP:	-2.021
# Rotatable Bonds:	8
Polar Surface Area:	145.91
# H-Bond Aceptor:	6
# H-Bond Donor:	5
# Rings:	3
# Heavy Atoms:	23

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