NPASS Natural Product

Natural Product: NPC112749

Natural Product ID:	NPC112749
Common Name:	Isomallotochromanol
IUPAC Name:	1-[3-[(6-acetyl-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone
Synonyms:	Isomallotochromanol
Molecular Formula:	C24H28O9
Standard InCHIKey:	XBXKUYYCBXJGEN-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C24H28O9/c1-9-18(28)16(10(2)25)19(29)12(22(9)32-6)7-13-20(30)17(11(3)26)21(31)14-8-15(27)24(4,5)33-23(13)14/h15,27-31H,7-8H2,1-6H3
Canonical SMILES:	COc1c(Cc2c3OC(C)(C)C(Cc3c(c(c2O)C(=O)C)O)O)c(O)c(c(c1C)O)C(=O)C
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
NPO26880	Mallotus japonicus	Species	Euphorbiaceae	Eukaryota				HerDing*
NPO26880	Mallotus japonicus	Species	Euphorbiaceae	Eukaryota				TCMID*

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Biological Activity

Activity Type	# Activity
Others	3

Activity Type	# Activity
Others	3

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Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Inhibition	=	100	%	1800639
NPT2	Others	Unspecified	Inhibition	=	95.5	%	1800639
NPT2	Others	Unspecified	Inhibition	=	0	%	1800639

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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 NPC112749 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	259
0.1-0.2	1101
0.2-0.3	2456
0.3-0.4	5402
0.4-0.5	7853
0.5-0.6	3360
0.6-0.7	4188
0.7-0.8	3526
0.8-0.85	1823
0.85-0.9	800
0.9-0.95	121
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8933	High Similarity	NPC321779
0.8933	High Similarity	NPC470604
0.8933	High Similarity	NPC108937
0.8933	High Similarity	NPC477530
0.8933	High Similarity	NPC470605

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 NPC112749 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	265
0.1-0.2	891
0.2-0.3	1929
0.3-0.4	2606
0.4-0.5	1907
0.5-0.6	1045
0.6-0.7	355
0.7-0.8	121
0.8-0.85	28
0.85-0.9	13
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6855	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD447	Suspended
0.686	Remote Similarity	NPD7229	Phase 3
0.6867	Remote Similarity	NPD4749	Approved

Showing 1 to 5 of 200 entries

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Structure

CID112749 OpenBabel06191715462D 33 35 0 0 1 0 0 0 0 0999 V2000 5.8938 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 -4.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3559 1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3281 1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0518 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0518 -1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 -1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2098 -3.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0518 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 -2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 -2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0518 -4.8611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 -4.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 0.4861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8938 -3.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -3.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -2.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -2.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -0.4861 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 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 24 1 0 0 0 0 5 24 1 0 0 0 0 6 32 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 18 1 0 0 0 0 9 22 2 0 0 0 0 10 16 1 0 0 0 0 10 25 2 0 0 0 0 11 17 1 0 0 0 0 11 26 2 0 0 0 0 12 19 2 0 0 0 0 12 22 1 0 0 0 0 13 20 1 0 0 0 0 13 23 2 0 0 0 0 14 21 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 24 33 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	159574
ChEMBL	CHEMBL523152
ZINC

Physicochemical Properties

Molecular Weight:	460.17
ALogP:	-1.3109
MLogP:	3.11
XLogP:	1.252
# Rotatable Bonds:	16
Polar Surface Area:	153.75
# H-Bond Aceptor:	3
# H-Bond Donor:	5
# Rings:	3
# Heavy Atoms:	33

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