NPASS Natural Product

Natural Product: NPC127153

Natural Product ID:	NPC127153
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C28H40O9
Standard InCHIKey:	KBZJWPGSJWUHPT-DSFNJXJWSA-N
Standard InCHI:	InChI=1S/C28H40O9/c1-14-22(29)24(32-4)23(30)26(35-14)36-17-9-10-27(2)16(11-17)6-7-18-19(27)8-5-15-12-33-28(3)21(15)20(13-34-28)37-25(18)31/h6,12,14,17-24,26,29-30H,5,7-11,13H2,1-4H3/t14-,17+,18+,19+,20-,21-,22-,23-,24+,26+,27+,28+/m1/s1
Canonical SMILES:	CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@@H]3CCC3=CO[C@@]5([C@H]3[C@H](OC4=O)CO5)C)C2)C)O[C@@H]([C@H]1O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10135	Tripteris microcarpa	Species	Asteraceae	Eukaryota	UNPD*
NPO10658	Pedicularis rhinanthoides	Species	Orobanchaceae	Eukaryota	UNPD*
NPO11786	Cylindropuntia leptocaulis	Species	Cactaceae	Eukaryota	UNPD*
NPO25330	Maackia floribunda	Species	Fabaceae	Eukaryota	UNPD*
NPO25823	Haminoea navicula	Species	Haminoeidae	Eukaryota	UNPD*
NPO25874	Tuber borchii	Species	Tuberaceae	Eukaryota	UNPD*
NPO25900	Pteris podophylla	Species	Pteridaceae	Eukaryota	UNPD*
NPO25927	Dictyota dentata	Species	Dictyotaceae	Eukaryota	UNPD*
NPO25999	Ferula communis	Species	Apiaceae	Eukaryota	UNPD*
NPO26214	Baccharis artemisioides	Species	Asteraceae	Eukaryota	UNPD*

Showing 1 to 10 of 56 entries

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Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Cell Line	2

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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	Inhibition	=	29.5	%	11374953
NPT848	Cell Line	N9	Homo sapiens	Inhibition	=	3.2	%	11374953

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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 NPC127153 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	152
0.1-0.2	736
0.2-0.3	2825
0.3-0.4	5201
0.4-0.5	9885
0.5-0.6	5217
0.6-0.7	4540
0.7-0.8	2005
0.8-0.85	318
0.85-0.9	7
0.9-0.95	2
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8136	Intermediate Similarity	NPC256983
0.8136	Intermediate Similarity	NPC476542
0.8142	Intermediate Similarity	NPC114304
0.8142	Intermediate Similarity	NPC192600
0.8142	Intermediate Similarity	NPC238935

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 NPC127153 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	152
0.1-0.2	1217
0.2-0.3	3669
0.3-0.4	2660
0.4-0.5	888
0.5-0.6	338
0.6-0.7	200
0.7-0.8	35
0.8-0.85	2
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
0.6102	Remote Similarity	NPD4697	Phase 3
0.6102	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6102	Remote Similarity	NPD5221	Approved
0.6102	Remote Similarity	NPD5222	Approved
0.6106	Remote Similarity	NPD3573	Approved

Showing 1 to 5 of 200 entries

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Structure

CID127153 OpenBabel06191715482D 37 42 0 0 1 0 0 0 0 0999 V2000 -7.6836 5.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2086 2.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 0.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2687 6.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 2.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5193 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9161 0.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9035 1.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5193 2.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9161 2.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1225 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8013 2.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7773 -0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8299 5.2621 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5786 1.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5193 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1225 2.3048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3129 0.5635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3129 1.2600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5786 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5786 0.9119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9762 5.7550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1225 4.2763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1225 5.2621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9035 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9762 3.7834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9161 1.6083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 0.9119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9762 6.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2687 3.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4829 -0.7975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2687 5.7550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.8235 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 -6.8299 4.2763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9762 2.7977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 -0.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 16 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 27 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 1 1 6 0 0 0 14 22 1 0 0 0 0 14 35 1 0 0 0 0 15 21 1 0 0 0 0 16 27 1 0 0 0 0 17 36 1 1 0 0 0 18 7 1 1 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 27 1 1 0 0 0 20 13 1 1 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 28 1 6 0 0 0 22 24 1 0 0 0 0 22 29 1 1 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 23 30 1 1 0 0 0 24 32 1 6 0 0 0 25 31 2 0 0 0 0 25 37 1 0 0 0 0 26 35 1 0 0 0 0 26 36 1 6 0 0 0 27 2 1 1 0 0 0 28 3 1 6 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44584779
ChEMBL	CHEMBL507772
ZINC

Physicochemical Properties

Molecular Weight:	520.27
ALogP:	-1.6882
MLogP:	3.55
XLogP:	1.039
# Rotatable Bonds:	9
Polar Surface Area:	112.91
# H-Bond Aceptor:	9
# H-Bond Donor:	2
# Rings:	6
# Heavy Atoms:	37

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