NPASS Natural Product

Natural Product: NPC474040

Natural Product ID:	NPC474040
Common Name:	Kadangustin J
IUPAC Name:	4,4-bis(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol
Synonyms:
Molecular Formula:	C22H30O5
Standard InCHIKey:	QCYCSEDIGPJTTD-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C22H30O5/c1-14(13-23)15(2)22(16-7-9-18(24-3)20(11-16)26-5)17-8-10-19(25-4)21(12-17)27-6/h7-12,14-15,22-23H,13H2,1-6H3
Canonical SMILES:	OCC(C(C(c1ccc(c(c1)OC)OC)c1ccc(c(c1)OC)OC)C)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
NPO18146	Kadsura angustifolia	Species	Schisandraceae	Eukaryota	Stems	Honghe Prefecture of Yunnan Province, China	2005-OCT	PMID[18278869]

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Biological Activity

Activity Type	# Activity
EC50	1
Others	2

Activity Type	# Activity
Cell Line	1
Organism	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1452	Cell Line	C8166	Homo sapiens	CC50	=	246840	nM	22560584
NPT2	Others	Unspecified		Ratio	=	5.52		Open TG-GATES in vivo data: Hematology
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	44680	nM	10785421

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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 NPC474040 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	198
0.1-0.2	1016
0.2-0.3	1994
0.3-0.4	6690
0.4-0.5	7116
0.5-0.6	2840
0.6-0.7	7266
0.7-0.8	2846
0.8-0.85	609
0.85-0.9	257
0.9-0.95	53
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.8651	High Similarity	NPC97316
0.8651	High Similarity	NPC181049
0.8655	High Similarity	NPC474565
0.8661	High Similarity	NPC311256
0.8661	High Similarity	NPC287745

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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 NPC474040 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	214
0.1-0.2	887
0.2-0.3	1191
0.3-0.4	2476
0.4-0.5	2174
0.5-0.6	1101
0.6-0.7	833
0.7-0.8	262
0.8-0.85	18
0.85-0.9	4
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7174	Intermediate Similarity	NPD2157	Approved
0.7176	Intermediate Similarity	NPD3972	Approved
0.7177	Intermediate Similarity	NPD1139	Approved
0.7177	Intermediate Similarity	NPD1137	Approved
0.7181	Intermediate Similarity	NPD2977	Approved

Showing 1 to 5 of 200 entries

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Structure

NPC474040 OpenBabel07101718192D 27 28 0 0 1 0 0 0 0 0999 V2000 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 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 5.1962 -3.0000 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 2.5981 -0.5000 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 3.4641 0.0000 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 -2.0000 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 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 3 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 4.3301 -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 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -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 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 16 2 0 0 0 0 11 20 1 0 0 0 0 12 17 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 15 22 1 0 0 0 0 16 22 1 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	24861903
ChEMBL	CHEMBL458951
ZINC

Physicochemical Properties

Molecular Weight:	374.21
ALogP:	-0.3906
MLogP:	3.33
XLogP:	4.239
# Rotatable Bonds:	16
Polar Surface Area:	57.15
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	27

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