NPASS Natural Product

Natural Product: NPC62407

Natural Product ID:	NPC62407
Common Name:	Tenuifolin L
IUPAC Name:
Synonyms:	Tenuifolin L
Molecular Formula:	C23H34O8
Standard InCHIKey:	MDENNICXVBURAU-AZABVYRPSA-N
Standard InCHI:	InChI=1S/C23H34O8/c1-10(24)31-13-6-11-8-23(19(28)12(11)9-30-5)17(13)22(4)15(26)7-14(25)21(2,3)18(22)16(27)20(23)29/h11-15,17-18,20,25-26,29H,6-9H2,1-5H3/t11-,12+,13+,14+,15+,17+,18-,20+,22+,23+/m1/s1
Canonical SMILES:	COC[C@H]1[C@@H]2C[C@@H]([C@@H]3[C@](C1=O)(C2)[C@@H](O)C(=O)[C@H]1[C@@]3(C)[C@@H](O)C[C@@H](C1(C)C)O)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
NPO33364	isodon tenuifolius	Species	Lamiaceae	Eukaryota				PMID[23327668]

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Biological Activity

Activity Type	# Activity
IC50	6

Activity Type	# Activity
Cell Line	6

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	>	25000	nM	8289059
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	10000	nM	11087599
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	>	10000	nM	17287123
NPT660	Cell Line	SW480	Homo sapiens	IC50	>	10000	nM	10.6019/CHEMBL1201861
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	24387625
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	10000	nM	19453174

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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 NPC62407 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	258
0.1-0.2	1980
0.2-0.3	4990
0.3-0.4	8763
0.4-0.5	6526
0.5-0.6	3851
0.6-0.7	3494
0.7-0.8	870
0.8-0.85	131
0.85-0.9	24
0.9-0.95	1
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.79	Intermediate Similarity	NPC78427
0.79	Intermediate Similarity	NPC16911
0.7905	Intermediate Similarity	NPC228190
0.7905	Intermediate Similarity	NPC236753
0.7912	Intermediate Similarity	NPC475743

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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 NPC62407 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	336
0.1-0.2	3117
0.2-0.3	3551
0.3-0.4	1278
0.4-0.5	434
0.5-0.6	247
0.6-0.7	152
0.7-0.8	41
0.8-0.85	5
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
0.5983	Remote Similarity	NPD5168	Approved
0.5983	Remote Similarity	NPD6686	Approved
0.6	Remote Similarity	NPD5330	Approved
0.6	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6	Remote Similarity	NPD5210	Approved

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Structure

NPC62407 OpenBabel07101718322D 31 34 0 0 1 0 0 0 0 0999 V2000 0.6083 4.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2946 0.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7785 1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2346 1.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 3.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2243 0.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2071 2.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8899 -0.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 2.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 3.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5267 0.3485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0303 1.1793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5449 1.1315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8107 1.7423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6036 1.7423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2071 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2071 0.6969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0868 0.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6036 -0.3485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8107 1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6036 1.0454 0.0000 C 0 0 2 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 1.7484 3.3916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6488 2.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2346 2.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 -0.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6421 1.6007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6036 -1.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 2.1848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1142 3.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 5 30 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 9 30 1 0 0 0 0 10 24 2 0 0 0 0 10 31 1 0 0 0 0 11 6 1 6 0 0 0 11 12 1 0 0 0 0 12 9 1 1 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 1 0 0 0 14 21 1 0 0 0 0 14 25 1 1 0 0 0 15 22 1 6 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 27 2 0 0 0 0 17 22 1 6 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 6 0 0 0 19 23 1 0 0 0 0 19 28 2 0 0 0 0 20 23 1 1 0 0 0 20 29 1 0 0 0 0 22 4 1 6 0 0 0 23 8 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	71579128
ChEMBL	CHEMBL2334855
ZINC

Physicochemical Properties

Molecular Weight:	438.23
ALogP:	-1.9592
MLogP:	3.11
XLogP:	-0.558
# Rotatable Bonds:	12
Polar Surface Area:	130.36
# H-Bond Aceptor:	8
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	31

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