NPASS Natural Product

Natural Product: NPC476189

Natural Product ID:	NPC476189
Common Name:	17-Methoxydihydropseurata C
IUPAC Name:
Synonyms:	17-methoxydihydropseurata C
Molecular Formula:	C23H36O7
Standard InCHIKey:	VGLJFHNDCOXSLD-XXKYNMLDSA-N
Standard InCHI:	InChI=1S/C23H36O7/c1-11(24)30-17-6-7-22(4)14(21(17,2)3)9-16(26)23-15(22)8-13(25)18(20(23)28)12(10-29-5)19(23)27/h12,14-20,26-28H,6-10H2,1-5H3/t12-,14+,15-,16+,17-,18+,19+,20+,22+,23-/m0/s1
Canonical SMILES:	COC[C@H]1[C@@H]2C(=O)C[C@@H]3[C@]([C@@H]1O)([C@@H]2O)[C@H](O)C[C@H]1[C@@]3(C)CC[C@@H](C1(C)C)OC(=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
NPO24459	Isodon pharicus	Species	Lamiaceae	Eukaryota				PMID[19425589]

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Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2678	Cell Line	NB-4	Homo sapiens	IC50	=	8740	nM	25443644
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	7420	nM	10650079
NPT519	Cell Line	SH-SY5Y	Homo sapiens	IC50	>	10000	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	21074443
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	10000	nM	DrugMatrix in vivo data: Pathology

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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 NPC476189 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	252
0.1-0.2	1942
0.2-0.3	5027
0.3-0.4	9734
0.4-0.5	5548
0.5-0.6	3655
0.6-0.7	3593
0.7-0.8	930
0.8-0.85	181
0.85-0.9	22
0.9-0.95	5
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8021	Intermediate Similarity	NPC475118
0.8021	Intermediate Similarity	NPC47853
0.8021	Intermediate Similarity	NPC470385
0.8021	Intermediate Similarity	NPC470386
0.8021	Intermediate Similarity	NPC206878

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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 NPC476189 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	329
0.1-0.2	3072
0.2-0.3	3598
0.3-0.4	1314
0.4-0.5	394
0.5-0.6	224
0.6-0.7	167
0.7-0.8	56
0.8-0.85	7
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6132	Remote Similarity	NPD5284	Approved
0.6132	Remote Similarity	NPD7637	Suspended
0.6139	Remote Similarity	NPD3669	Approved
0.6139	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.6148	Remote Similarity	NPD8033	Approved

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Structure

NPC476189 OpenBabel07101718312D 30 33 0 0 1 0 0 0 0 0999 V2000 -2.4506 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3533 -1.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3199 -1.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1912 0.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 -0.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8033 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6911 1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6184 -1.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1849 1.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2805 -2.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2655 0.9194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2100 1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2161 -0.6780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5976 0.3571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0104 -0.6961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4217 -0.6600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4834 1.4877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9668 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2987 0.9194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8241 -1.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2056 0.0180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1249 -2.5682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5497 2.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 -1.1919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 -0.7821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1376 1.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 0.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 -1.1308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 22 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 29 1 0 0 0 0 11 24 2 0 0 0 0 11 30 1 0 0 0 0 12 10 1 6 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 25 2 0 0 0 0 14 21 1 0 0 0 0 14 22 1 6 0 0 0 15 22 1 6 0 0 0 15 23 1 0 0 0 0 16 23 1 6 0 0 0 16 26 1 0 0 0 0 17 21 1 0 0 0 0 17 30 1 1 0 0 0 18 13 1 1 0 0 0 18 20 1 0 0 0 0 19 23 1 1 0 0 0 19 27 1 0 0 0 0 20 23 1 6 0 0 0 20 28 1 0 0 0 0 22 4 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	45269923
ChEMBL	CHEMBL552194
ZINC

Physicochemical Properties

Molecular Weight:	424.25
ALogP:	-1.7989
MLogP:	3.22
XLogP:	0.81
# Rotatable Bonds:	12
Polar Surface Area:	113.29
# H-Bond Aceptor:	7
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	30

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