NPASS Natural Product

Natural Product: NPC110701

Natural Product ID:	NPC110701
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C17H26O11
Standard InCHIKey:	MLTZHVBDDNOQNM-SUXXVOEXSA-N
Standard InCHI:	InChI=1S/C17H26O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8-13,15-16,18-22,24H,3-4H2,1-2H3/t6-,8-,9-,10+,11-,12+,13-,15+,16+,17-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@H](C)C[C@H]3O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)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
NPO17761	Ophiorrhiza japonica	Species	Rubiaceae	Eukaryota	UNPD*
NPO20005	Penstemon barbatus	Species	Plantaginaceae	Eukaryota	PMID[26351040]
NPO25748	Eugenia grandis	Species	Myrtaceae	Eukaryota	UNPD*
NPO27644	Machaerocereus eruca	NA	NA	NA	UNPD*
NPO27798	Verticillium intertextum	Species	Plectosphaerellaceae	Eukaryota	UNPD*
NPO28080	Pedicularis palustris	Species	Orobanchaceae	Eukaryota	UNPD*
NPO28518	Solanum wendlandii	Species	Solanaceae	Eukaryota	UNPD*
NPO28896	Astragalus centralpinus	Species	Fabaceae	Eukaryota	UNPD*
NPO29280	Argopsis megalospora	NA	NA	NA	UNPD*
NPO33113	castilleja tenuiflora	Species	Orobanchaceae	Eukaryota	PMID[26351040]

Showing 1 to 10 of 14 entries

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Biological Activity

Activity Type	# Activity
Others	6

Activity Type	# Activity
Individual Protein	6

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT30	Individual Protein	Cyclooxygenase-1	Homo sapiens	Inhibition	=	33.2	%	26351040
NPT30	Individual Protein	Cyclooxygenase-1	Homo sapiens	Inhibition	=	33.4	%	26351040
NPT30	Individual Protein	Cyclooxygenase-1	Homo sapiens	Inhibition	=	51.7	%	26351040
NPT31	Individual Protein	Cyclooxygenase-2	Homo sapiens	Inhibition	<=	30	%	26351040

Showing 1 to 4 of 4 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 NPC110701 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	172
0.1-0.2	1157
0.2-0.3	3500
0.3-0.4	6094
0.4-0.5	10060
0.5-0.6	5605
0.6-0.7	3709
0.7-0.8	534
0.8-0.85	35
0.85-0.9	7
0.9-0.95	16
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7328	Intermediate Similarity	NPC63244
0.7328	Intermediate Similarity	NPC213320
0.7328	Intermediate Similarity	NPC56025
0.7333	Intermediate Similarity	NPC22918
0.7333	Intermediate Similarity	NPC219656

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 NPC110701 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	194
0.1-0.2	2050
0.2-0.3	3721
0.3-0.4	2117
0.4-0.5	667
0.5-0.6	278
0.6-0.7	122
0.7-0.8	12
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
0.5701	Remote Similarity	NPD3702	Approved
0.5714	Remote Similarity	NPD5331	Approved
0.5714	Remote Similarity	NPD5332	Approved
0.5726	Remote Similarity	NPD8035	Phase 2
0.5726	Remote Similarity	NPD5141	Approved

Showing 1 to 5 of 200 entries

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Structure

CID110701 OpenBabel06191715462D 28 30 0 0 1 0 0 0 0 0999 V2000 -3.0029 1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6665 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 0.9781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0733 0.1691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0514 -0.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9179 -1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 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 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 25 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 18 1 0 0 0 0 5 7 2 0 0 0 0 5 26 1 0 0 0 0 6 1 1 1 0 0 0 6 10 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 4 1 6 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 9 17 1 6 0 0 0 9 19 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 1 0 0 0 11 12 1 0 0 0 0 11 20 1 1 0 0 0 12 13 1 0 0 0 0 12 21 1 6 0 0 0 13 16 1 0 0 0 0 13 22 1 1 0 0 0 14 23 2 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 28 1 6 0 0 0 16 27 1 0 0 0 0 16 28 1 6 0 0 0 17 24 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3622812
ZINC

Physicochemical Properties

Molecular Weight:	406.15
ALogP:	-3.6397
MLogP:	2.12
XLogP:	-0.97
# Rotatable Bonds:	13
Polar Surface Area:	175.37
# H-Bond Aceptor:	11
# H-Bond Donor:	6
# Rings:	3
# Heavy Atoms:	28

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