NPASS Natural Product

Natural Product: NPC102741

Natural Product ID:	NPC102741
Common Name:	Longikaurin B
IUPAC Name:
Synonyms:
Molecular Formula:	C22H30O7
Standard InCHIKey:	JMCGQPHJXFUMBU-YEJWVSDBSA-N
Standard InCHI:	InChI=1S/C22H30O7/c1-11-13-5-6-14-20-8-4-7-19(3,9-28-12(2)23)15(20)18(26)22(27,29-10-20)21(14,16(11)24)17(13)25/h13-15,17-18,25-27H,1,4-10H2,2-3H3/t13-,14-,15+,17+,18-,19-,20+,21-,22-/m0/s1
Canonical SMILES:	CC(=O)OC[C@]1(C)CCC[C@@]23[C@@H]1[C@H](O)[C@](O)(OC2)[C@@]12[C@H]3CC[C@H]([C@H]2O)C(=C)C1=O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO13628	Rabdosia longituba	Species	Lamiaceae	Eukaryota	HerDing*
NPO13628	Rabdosia longituba	Species	Lamiaceae	Eukaryota	TCMID*
NPO26266	Isodon japonicus	Species	Lamiaceae	Eukaryota	PMID[18491868]
NPO8404	Isodon xerophilus	Species	Lamiaceae	Eukaryota	PMID[17665952]
NPO8404	Isodon xerophilus	Species	Lamiaceae	Eukaryota	HerDing*
NPO8404	Isodon xerophilus	Species	Lamiaceae	Eukaryota	TCMID*

Showing 1 to 6 of 6 entries

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Biological Activity

Activity Type	# Activity
IC50	7
Others	3

Activity Type	# Activity
Cell Line	9
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	=	490	nM	17665952
NPT111	Cell Line	K562	Homo sapiens	IC50	=	1600	nM	17665952
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	900	nM	18491868
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	>	97.5	%	19719246
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	44800	nM	19719246
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	435	nM	19719246
NPT2	Others	Unspecified		IC50	=	1200	nM	19719246
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	1200	nM	17665952

Showing 1 to 8 of 8 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 NPC102741 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	175
0.1-0.2	1092
0.2-0.3	3253
0.3-0.4	5436
0.4-0.5	9520
0.5-0.6	4692
0.6-0.7	4119
0.7-0.8	2281
0.8-0.85	211
0.85-0.9	52
0.9-0.95	30
0.95-1	28

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Similarity Score	Similarity Level	Natural Product ID
0.8182	Intermediate Similarity	NPC91583
0.8182	Intermediate Similarity	NPC240125
0.8182	Intermediate Similarity	NPC218853
0.8182	Intermediate Similarity	NPC143706
0.8182	Intermediate Similarity	NPC51947

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 NPC102741 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	177
0.1-0.2	1798
0.2-0.3	3746
0.3-0.4	2174
0.4-0.5	734
0.5-0.6	287
0.6-0.7	172
0.7-0.8	73
0.8-0.85	0
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
0.6316	Remote Similarity	NPD5778	Approved
0.6328	Remote Similarity	NPD4522	Approved
0.6341	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6341	Remote Similarity	NPD5169	Approved
0.6341	Remote Similarity	NPD5135	Approved

Showing 1 to 5 of 200 entries

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Structure

CID102741 OpenBabel06191715452D 29 33 0 0 1 0 0 0 0 0999 V2000 -3.6523 -1.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2771 0.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4726 2.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1188 1.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2472 1.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1728 2.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 2.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1654 1.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1188 -0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6463 1.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5068 0.4470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5483 0.8939 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1521 0.8448 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2472 -0.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4515 0.5560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1521 0.0491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3154 1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7742 1.3409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5483 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7742 -0.4470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8655 2.1130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0567 -1.3918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 0.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6431 -0.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 -1.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 1.0204 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 11 2 0 0 0 0 2 12 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 14 1 0 0 0 0 7 19 1 0 0 0 0 9 19 1 0 0 0 0 9 28 1 0 0 0 0 10 20 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 23 2 0 0 0 0 12 28 1 0 0 0 0 13 5 1 6 0 0 0 13 17 1 0 0 0 0 14 20 1 1 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 1 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 24 2 0 0 0 0 17 21 1 1 0 0 0 17 25 1 0 0 0 0 18 22 1 6 0 0 0 18 26 1 0 0 0 0 19 3 1 6 0 0 0 20 8 1 6 0 0 0 21 22 1 1 0 0 0 22 27 1 1 0 0 0 22 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10046926
ChEMBL	CHEMBL400142
ZINC

Physicochemical Properties

Molecular Weight:	406.20
ALogP:	-2.113
MLogP:	3.11
XLogP:	0.675
# Rotatable Bonds:	8
Polar Surface Area:	113.29
# H-Bond Aceptor:	7
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	29

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