NPASS Natural Product

Natural Product: NPC474385

Natural Product ID:	NPC474385
Common Name:	Methyl Beta-Zearalenol
IUPAC Name:	(2E,7S,11S)-7,15-dihydroxy-17-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraen-13-one
Synonyms:	Methyl Beta-Zearalenol
Molecular Formula:	C19H26O5
Standard InCHIKey:	JVYBAZCPWDLGCX-KHKWHVMBSA-N
Standard InCHI:	InChI=1S/C19H26O5/c1-13-7-6-10-15(20)9-5-3-4-8-14-11-16(23-2)12-17(21)18(14)19(22)24-13/h4,8,11-13,15,20-21H,3,5-7,9-10H2,1-2H3/b8-4+/t13-,15-/m0/s1
Canonical SMILES:	COc1cc2/C=C/CCC[C@H](O)CCC[C@@H](OC(=O)c2c(c1)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
NPO27821.1	Pochonia chlamydosporia	Under-species	NA	NA				PMID[12828470]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT91	Cell Line	KB	Homo sapiens	IC50	=	55980	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 NPC474385 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	217
0.1-0.2	1006
0.2-0.3	2173
0.3-0.4	4797
0.4-0.5	7958
0.5-0.6	3092
0.6-0.7	3734
0.7-0.8	5265
0.8-0.85	2019
0.85-0.9	505
0.9-0.95	98
0.95-1	25

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Similarity Score	Similarity Level	Natural Product ID
0.88	High Similarity	NPC170189
0.88	High Similarity	NPC89625
0.8803	High Similarity	NPC472368
0.8803	High Similarity	NPC275356
0.8803	High Similarity	NPC57380

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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 NPC474385 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	233
0.1-0.2	841
0.2-0.3	1609
0.3-0.4	2376
0.4-0.5	2039
0.5-0.6	1255
0.6-0.7	566
0.7-0.8	192
0.8-0.85	45
0.85-0.9	4
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7162	Intermediate Similarity	NPD5647	Approved
0.7167	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD1933	Approved
0.7172	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7172	Intermediate Similarity	NPD1281	Approved

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Structure

NPC474385 OpenBabel07101718242D 24 25 0 0 1 0 0 0 0 0999 V2000 0.9749 1.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6798 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 -4.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 -4.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 -3.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 -3.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1656 -1.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0817 -3.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 -1.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 0.2225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2157 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1656 -2.5245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9478 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0817 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 -1.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1405 -2.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0817 -0.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8138 -3.0245 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 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 1 1 1 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 15 20 1 1 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	6478919
ChEMBL	CHEMBL465785
ZINC

Physicochemical Properties

Molecular Weight:	334.18
ALogP:	-1.8296
MLogP:	3
XLogP:	4.115
# Rotatable Bonds:	5
Polar Surface Area:	75.99
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	24

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