NPASS Natural Product

Natural Product: NPC157929

Natural Product ID:	NPC157929
Common Name:	Xerophilusin B
IUPAC Name:
Synonyms:
Molecular Formula:	C20H26O5
Standard InCHIKey:	ZKUQCTVJZQFAKY-KZAJDCQMSA-N
Standard InCHI:	InChI=1S/C20H26O5/c1-9-10-5-6-11-18-8-4-7-17(2,3)12(18)14(22)20(23)19(11,13(9)21)15(10)24-16(18)25-20/h10-12,14-16,22-23H,1,4-8H2,2-3H3/t10-,11-,12+,14-,15+,16-,18+,19-,20-/m0/s1
Canonical SMILES:	C=C1[C@@H]2CC[C@@H]3[C@]4(C1=O)[C@@H]2O[C@@H]1[C@@]23CCCC([C@H]2[C@@H]([C@]4(O)O1)O)(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
NPO18055	Isodon adenolomus	Species	Lamiaceae	Eukaryota	Aerial parts	Shangrila, Yunnan Province, China	2008-AUG	PMID[21534539]
NPO8404	Isodon xerophilus	Species	Lamiaceae	Eukaryota				PMID[17665952]
NPO8404	Isodon xerophilus	Species	Lamiaceae	Eukaryota				TCMID*
NPO8404	Isodon xerophilus	Species	Lamiaceae	Eukaryota				HerDing*

Showing 1 to 4 of 4 entries

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Biological Activity

Activity Type	# Activity
IC50	14
Others	3

Activity Type	# Activity
Cell Line	16
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1097	Cell Line	MKN-45	Homo sapiens	IC50	=	400	nM	17665952
NPT111	Cell Line	K562	Homo sapiens	IC50	=	4100	nM	17665952
NPT111	Cell Line	K562	Homo sapiens	IC50	=	0.73	ug/ml	10843567
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	>	97.5	%	19719246
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	10100	nM	19719246
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	225	nM	19719246
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	0.29	ug/ml	10843567
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	800	nM	21534539
NPT1179	Cell Line	MKN-28	Homo sapiens	IC50	=	0.17	ug/ml	10843567
NPT2	Others	Unspecified		IC50	=	700	nM	19719246

Showing 1 to 10 of 15 entries

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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 NPC157929 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	183
0.1-0.2	1207
0.2-0.3	3544
0.3-0.4	5935
0.4-0.5	9225
0.5-0.6	5111
0.6-0.7	3573
0.7-0.8	1887
0.8-0.85	154
0.85-0.9	30
0.9-0.95	31
0.95-1	9

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Similarity Score	Similarity Level	Natural Product ID
0.8051	Intermediate Similarity	NPC471406
0.8051	Intermediate Similarity	NPC473645
0.8051	Intermediate Similarity	NPC476150
0.8051	Intermediate Similarity	NPC281840
0.8051	Intermediate Similarity	NPC476127

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 NPC157929 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	186
0.1-0.2	1949
0.2-0.3	3912
0.3-0.4	2021
0.4-0.5	589
0.5-0.6	296
0.6-0.7	165
0.7-0.8	42
0.8-0.85	1
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
0.6032	Remote Similarity	NPD5168	Approved
0.6034	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6034	Remote Similarity	NPD6101	Approved
0.605	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6053	Remote Similarity	NPD7146	Approved

Showing 1 to 5 of 200 entries

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Structure

CID157929 OpenBabel06191715532D 25 30 0 0 1 0 0 0 0 0999 V2000 -2.3584 -2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4931 -0.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8861 0.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 -1.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3191 -2.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2177 -1.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4485 -1.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8479 -1.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1846 -1.3911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3112 -1.4815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2603 -0.4842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6743 -1.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 0.0646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2910 -0.5494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0073 -0.6446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8763 -0.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1468 -1.2220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0026 -1.0823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9902 0.0112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1504 -0.7946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0145 0.7216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6212 0.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7347 -0.2794 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 2 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 17 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 5 1 1 0 0 0 10 15 1 0 0 0 0 11 18 1 6 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 6 0 0 0 13 19 1 0 0 0 0 13 21 2 0 0 0 0 14 20 1 1 0 0 0 14 22 1 0 0 0 0 15 19 1 6 0 0 0 15 24 1 0 0 0 0 16 18 1 1 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 18 8 1 6 0 0 0 19 20 1 1 0 0 0 20 23 1 1 0 0 0 20 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44445767
ChEMBL	CHEMBL400341
ZINC

Physicochemical Properties

Molecular Weight:	346.18
ALogP:	-0.9746
MLogP:	3.11
XLogP:	2.183
# Rotatable Bonds:	4
Polar Surface Area:	75.99
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	25

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