NPASS Natural Product

Natural Product: NPC141350

Natural Product ID:	NPC141350
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C19H26O7
Standard InCHIKey:	NEWKLHOVKBSDRY-WWMCTFGTSA-N
Standard InCHI:	InChI=1S/C19H26O7/c1-6-5-8(20)15(23)18(3)9(6)11(21)16(24)19(4)10-7(2)13(26-17(10)25)12(22)14(18)19/h5,7-15,20-23H,1-4H3/t7-,8+,9-,10-,11-,12+,13-,14-,15-,18+,19+/m1/s1
Canonical SMILES:	O[C@H]1C=C(C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@H](O)[C@@H]3OC(=O)[C@H]([C@@]1(C(=O)[C@@H]2O)C)[C@H]3C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO11072	Geigeria schinzii	Species	Asteraceae	Eukaryota	UNPD*
NPO11530	Heterosigma akashiwo	Species	Chattonellaceae	Eukaryota	UNPD*
NPO12026	Papaver radicatum	Species	Papaveraceae	Eukaryota	UNPD*
NPO12577	Pinus glauca	Species	Pinaceae	Eukaryota	UNPD*
NPO12890	Ophryosporus charua	Species	Asteraceae	Eukaryota	UNPD*
NPO12988	Blainvillea latifolia	Species	Asteraceae	Eukaryota	UNPD*
NPO13494	Prosopis kuntzei	Species	Fabaceae	Eukaryota	UNPD*
NPO13604	Dermocybe cardinalis	Species	Cortinariaceae	Eukaryota	UNPD*
NPO13692	Leontice kiangnanensis	Species	Berberidaceae	Eukaryota	UNPD*
NPO13798	Cheilanthes marantae	Species	Pteridaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT453	Cell Line	HT-1080	Homo sapiens	IC50	=	65000	nM	19919052

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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 NPC141350 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	151
0.1-0.2	765
0.2-0.3	2538
0.3-0.4	4310
0.4-0.5	9086
0.5-0.6	6297
0.6-0.7	4364
0.7-0.8	3062
0.8-0.85	243
0.85-0.9	56
0.9-0.95	13
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.8142	Intermediate Similarity	NPC323821
0.8142	Intermediate Similarity	NPC45218
0.8142	Intermediate Similarity	NPC268238
0.8148	Intermediate Similarity	NPC29705
0.8148	Intermediate Similarity	NPC284865

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 NPC141350 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	155
0.1-0.2	1241
0.2-0.3	3391
0.3-0.4	2690
0.4-0.5	1020
0.5-0.6	380
0.6-0.7	168
0.7-0.8	115
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
0.6518	Remote Similarity	NPD5281	Approved
0.6518	Remote Similarity	NPD5284	Approved
0.6532	Remote Similarity	NPD5167	Approved
0.6535	Remote Similarity	NPD8294	Approved
0.6535	Remote Similarity	NPD8377	Approved

Showing 1 to 5 of 200 entries

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Structure

CID141350 OpenBabel06191715502D 26 29 0 0 1 0 0 0 0 0999 V2000 4.9195 -0.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4955 -0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 -1.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9095 1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1742 -1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1742 -0.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1028 -0.0474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4193 -2.1793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4193 -0.4360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2282 0.9794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4193 0.4357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2279 -0.9793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3782 -0.7853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9095 -0.4360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6644 -1.7435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6644 0.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3783 0.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 -0.8718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9095 0.4357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4193 -3.0399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1646 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4203 -1.8226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 -2.1738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 1.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1609 1.4616 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 6 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 2 1 1 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 6 0 0 0 9 11 1 0 0 0 0 9 18 1 1 0 0 0 10 17 1 0 0 0 0 10 19 1 6 0 0 0 11 16 1 0 0 0 0 11 21 1 6 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 1 0 0 0 13 26 1 6 0 0 0 14 18 1 1 0 0 0 14 19 1 0 0 0 0 15 18 1 1 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 24 2 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 3 1 1 0 0 0 19 4 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44612900
ChEMBL	CHEMBL1081238
ZINC

Physicochemical Properties

Molecular Weight:	366.17
ALogP:	-1.3693
MLogP:	2.78
XLogP:	-0.808
# Rotatable Bonds:	8
Polar Surface Area:	124.29
# H-Bond Aceptor:	7
# H-Bond Donor:	4
# Rings:	4
# Heavy Atoms:	26

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