NPASS Natural Product

Natural Product: NPC100414

Natural Product ID:	NPC100414
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C21H30O3
Standard InCHIKey:	UBQQOJDZHPQINO-BQJUDKOJSA-N
Standard InCHI:	InChI=1S/C21H30O3/c1-13(2)15-10-14-6-7-18-20(3)8-5-9-21(18,16(14)11-17(15)22)19(23-4)24-12-20/h10-11,13,18-19,22H,5-9,12H2,1-4H3/t18-,19+,20+,21-/m0/s1
Canonical SMILES:	CO[C@@H]1OC[C@@]2([C@H]3[C@]1(CCC2)c1cc(O)c(cc1CC3)C(C)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
NPO30984	Fraxinus sieboldiana	Species	Oleaceae	Eukaryota	Stem bark	Lu Mountain, Jiangxi Province, China	2004-AUG	PMID[20961093]
NPO30984	Fraxinus sieboldiana	Species	Oleaceae	Eukaryota	Stems			PMID[20961093]

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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
NPT179	Cell Line	A2780	Homo sapiens	IC50	>	10000	nM	20961093
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	>	10000	nM	20961093
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	>	10000	nM	20961093
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	>	10000	nM	20961093
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	20961093

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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 NPC100414 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	228
0.1-0.2	1160
0.2-0.3	1982
0.3-0.4	4905
0.4-0.5	7573
0.5-0.6	5697
0.6-0.7	7600
0.7-0.8	1640
0.8-0.85	73
0.85-0.9	24
0.9-0.95	2
0.95-1	5

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Similarity Score	Similarity Level	Natural Product ID
0.7787	Intermediate Similarity	NPC271274
0.7793	Intermediate Similarity	NPC474991
0.7793	Intermediate Similarity	NPC470330
0.7794	Intermediate Similarity	NPC315769
0.7808	Intermediate Similarity	NPC181452

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 NPC100414 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	241
0.1-0.2	928
0.2-0.3	1288
0.3-0.4	2734
0.4-0.5	2162
0.5-0.6	1260
0.6-0.7	448
0.7-0.8	99
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
0.6593	Remote Similarity	NPD5283	Phase 1
0.6594	Remote Similarity	NPD7330	Discontinued
0.6594	Remote Similarity	NPD2226	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD2233	Approved
0.6596	Remote Similarity	NPD2232	Approved

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Structure

CID100414 OpenBabel06191715442D 24 27 0 0 1 0 0 0 0 0999 V2000 4.5362 0.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6995 1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -2.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8784 0.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 -0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0263 -2.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 -2.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4495 -1.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 -1.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8629 -0.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 0.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6995 0.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0263 -1.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8629 0.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 -0.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0263 0.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3531 -2.2857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8366 -0.4834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4835 -1.8024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3531 -1.3197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0263 1.5784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7698 -0.2338 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 13 1 0 0 0 0 2 13 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 18 1 0 0 0 0 8 20 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 20 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 20 1 1 0 0 0 18 21 1 0 0 0 0 19 21 1 1 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 3 1 1 0 0 0 21 9 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	50900510
ChEMBL	CHEMBL1651069
ZINC

Physicochemical Properties

Molecular Weight:	330.22
ALogP:	-0.0232
MLogP:	3.44
XLogP:	5.261
# Rotatable Bonds:	7
Polar Surface Area:	38.69
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	24

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